# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_C_2a_rg59cm
_database_code_depnum_ccdc_archive 'CCDC 1056951'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_audit_creation_date             2015-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H18 Mn2 N4 O10'
_chemical_formula_sum            'C24 H18 Mn2 N4 O10'
_chemical_formula_weight         632.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9982(16)
_cell_length_b                   7.7028(13)
_cell_length_c                   18.876(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.086(4)
_cell_angle_gamma                90
_cell_volume                     1303.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    681
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.719574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 3 sets of ω scans each set at different φ and/or
 2θ angles and each scan (10 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.5 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.799
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5705
_diffrn_reflns_point_group_measured_fraction_full 0.799
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.342
_diffrn_reflns_theta_min         2.166
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.799
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1303
_reflns_number_total             1887
_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       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      0.865
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0739
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16)
;
_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
Mn1 Mn 0.21554(6) 0.17794(7) 0.90333(3) 0.0363(2) Uani 1 1 d . . . . .
O1 O 0.4845(3) 0.0591(4) 0.84040(15) 0.0710(9) Uani 1 1 d . . . . .
O2 O 0.2482(3) 0.5212(4) 0.83625(17) 0.0795(10) Uani 1 1 d . . . . .
O3 O 0.4038(3) 0.3009(4) 1.02886(16) 0.0717(9) Uani 1 1 d . . . . .
O7 O -0.0256(3) -0.2223(3) 1.05061(12) 0.0399(7) Uani 1 1 d . . . . .
O8 O 0.0619(3) -0.4609(4) 1.10733(15) 0.0579(8) Uani 1 1 d . . . . .
N1 N 0.0729(3) 0.0767(4) 0.82342(14) 0.0362(8) Uani 1 1 d . . . . .
N2 N 0.1803(3) -0.0639(4) 0.94166(14) 0.0306(7) Uani 1 1 d . . . . .
C1 C 0.3790(4) 0.1064(5) 0.86438(19) 0.0444(10) Uani 1 1 d . . . . .
C2 C 0.2300(4) 0.3901(6) 0.8623(2) 0.0512(11) Uani 1 1 d . . . . .
C3 C 0.3285(4) 0.2526(5) 0.9800(2) 0.0449(10) Uani 1 1 d . . . . .
C5 C 0.2502(4) -0.1264(5) 1.01035(17) 0.0376(10) Uani 1 1 d . . . . .
H5A H 0.2206 -0.0484 1.0469 0.045 Uiso 1 1 calc R . . . .
H5B H 0.3574 -0.1151 1.0094 0.045 Uiso 1 1 calc R . . . .
C6 C 0.2183(4) -0.3106(5) 1.03356(18) 0.0389(9) Uani 1 1 d . . . . .
H6A H 0.2182 -0.3858 0.9923 0.047 Uiso 1 1 calc R . . . .
H6B H 0.2996 -0.3476 1.0673 0.047 Uiso 1 1 calc R . . . .
C7 C 0.0730(4) -0.3376(5) 1.06711(17) 0.0329(8) Uani 1 1 d . . . . .
C11 C 0.0163(4) 0.1519(6) 0.7627(2) 0.0524(11) Uani 1 1 d . . . . .
H11 H 0.0490 0.2623 0.7516 0.063 Uiso 1 1 calc R . . . .
C12 C -0.0880(5) 0.0715(7) 0.7164(2) 0.0595(13) Uani 1 1 d . . . . .
H12 H -0.1230 0.1263 0.6743 0.071 Uiso 1 1 calc R . . . .
C13 C -0.1404(5) -0.0886(7) 0.7322(2) 0.0657(14) Uani 1 1 d . . . . .
H13 H -0.2136 -0.1424 0.7020 0.079 Uiso 1 1 calc R . . . .
C14 C -0.0826(4) -0.1689(6) 0.7937(2) 0.0539(11) Uani 1 1 d . . . . .
H14 H -0.1142 -0.2796 0.8051 0.065 Uiso 1 1 calc R . . . .
C15 C 0.0219(4) -0.0836(5) 0.83770(18) 0.0374(9) Uani 1 1 d . . . . .
C16 C 0.0857(4) -0.1551(5) 0.90487(17) 0.0355(9) Uani 1 1 d . . . . .
H16 H 0.0579 -0.2641 0.9202 0.043 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
Mn1 O7 2.014(2) 3_557 ?
Mn1 N1 2.046(3) . ?
Mn1 N2 2.033(3) . ?
Mn1 C1 1.789(4) . ?
Mn1 C2 1.818(5) . ?
Mn1 C3 1.789(5) . ?
O1 C1 1.147(4) . ?
O2 C2 1.141(4) . ?
O3 C3 1.156(4) . ?
O7 Mn1 2.014(2) 3_557 ?
O7 C7 1.274(4) . ?
O8 C7 1.225(4) . ?
N1 C11 1.344(4) . ?
N1 C15 1.353(4) . ?
N2 C5 1.471(4) . ?
N2 C16 1.263(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.520(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.517(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(5) . ?
C15 C16 1.453(5) . ?
C16 H16 0.9300 . ?

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
O7 Mn1 N1 83.23(10) 3_557 . ?
O7 Mn1 N2 80.61(10) 3_557 . ?
N2 Mn1 N1 78.81(12) . . ?
C1 Mn1 O7 171.82(15) . 3_557 ?
C1 Mn1 N1 93.71(14) . . ?
C1 Mn1 N2 91.37(14) . . ?
C1 Mn1 C2 90.53(17) . . ?
C2 Mn1 O7 97.29(14) . 3_557 ?
C2 Mn1 N1 95.30(16) . . ?
C2 Mn1 N2 173.92(16) . . ?
C3 Mn1 O7 92.24(14) . 3_557 ?
C3 Mn1 N1 173.47(15) . . ?
C3 Mn1 N2 95.85(15) . . ?
C3 Mn1 C1 90.15(17) . . ?
C3 Mn1 C2 89.92(19) . . ?
C7 O7 Mn1 127.7(2) . 3_557 ?
C11 N1 Mn1 129.1(3) . . ?
C11 N1 C15 117.0(3) . . ?
C15 N1 Mn1 113.7(2) . . ?
C5 N2 Mn1 123.1(2) . . ?
C16 N2 Mn1 115.6(2) . . ?
C16 N2 C5 121.2(3) . . ?
O1 C1 Mn1 178.9(3) . . ?
O2 C2 Mn1 175.8(4) . . ?
O3 C3 Mn1 178.7(3) . . ?
N2 C5 H5A 107.6 . . ?
N2 C5 H5B 107.6 . . ?
N2 C5 C6 118.9(3) . . ?
H5A C5 H5B 107.0 . . ?
C6 C5 H5A 107.6 . . ?
C6 C5 H5B 107.6 . . ?
C5 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 C5 116.1(3) . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
O7 C7 C6 114.2(3) . . ?
O8 C7 O7 126.8(3) . . ?
O8 C7 C6 119.0(3) . . ?
N1 C11 H11 118.8 . . ?
N1 C11 C12 122.4(4) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(4) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 123.0(4) . . ?
N1 C15 C16 113.9(3) . . ?
C14 C15 C16 123.1(4) . . ?
N2 C16 C15 117.6(3) . . ?
N2 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?

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
Mn1 O7 C7 O8 11.6(5) 3_557 . . . ?
Mn1 O7 C7 C6 -166.7(2) 3_557 . . . ?
Mn1 N1 C11 C12 -174.7(3) . . . . ?
Mn1 N1 C15 C14 175.1(3) . . . . ?
Mn1 N1 C15 C16 -3.5(4) . . . . ?
Mn1 N2 C5 C6 -179.1(2) . . . . ?
Mn1 N2 C16 C15 4.5(4) . . . . ?
N1 C11 C12 C13 1.5(6) . . . . ?
N1 C15 C16 N2 -0.6(4) . . . . ?
N2 C5 C6 C7 -81.5(4) . . . . ?
C5 N2 C16 C15 179.9(3) . . . . ?
C5 C6 C7 O7 22.6(4) . . . . ?
C5 C6 C7 O8 -155.8(3) . . . . ?
C11 N1 C15 C14 -0.2(5) . . . . ?
C11 N1 C15 C16 -178.8(3) . . . . ?
C11 C12 C13 C14 -2.3(6) . . . . ?
C12 C13 C14 C15 1.8(6) . . . . ?
C13 C14 C15 N1 -0.6(6) . . . . ?
C13 C14 C15 C16 177.9(3) . . . . ?
C14 C15 C16 N2 -179.2(3) . . . . ?
C15 N1 C11 C12 -0.3(5) . . . . ?
C16 N2 C5 C6 5.9(4) . . . . ?

_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_C_2a1_rg52bm
_database_code_depnum_ccdc_archive 'CCDC 1056952'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_audit_creation_date             2015-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Mn2 N4 O10, 2(C6 H16 N), 2(Cl O4)'
_chemical_formula_sum            'C36 H50 Cl2 Mn2 N6 O18'
_chemical_formula_weight         1035.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   13.104(4)
_cell_length_b                   28.519(9)
_cell_length_c                   13.023(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4867(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    965
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.388
_cell_measurement_theta_min      2.316
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.666080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21430
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.378
_diffrn_reflns_theta_max         23.378
_diffrn_reflns_theta_min         1.428
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3553
_reflns_number_total             5631
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.05(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      0.999
_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)+(0.1343P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2059
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.05(7) -0.05(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Restrained distances
 N80-C85A = N80-C85B
 1.478 with sigma of 0.005
 C85A-C86 = C85B-C86
 1.505 with sigma of 0.005
 N80-C86
 2.488 with sigma of 0.005
4. Rigid bond restraints
 O11, O12, O13, O14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O21, O22, O23, O24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C81, C82, C83, C84, C85A, C85B, C86
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O11 \\sim O12 \\sim O13 \\sim O14: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
O21 \\sim O22 \\sim O23 \\sim O24: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85A \\sim C85B \\sim C86: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O21) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O24)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C85A) \\sim Ueq, Uanis(C85B) \\sim Ueq, Uanis(C86) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
6. Others
 Fixed Sof: C85A(0.7) H85A(0.7) H85B(0.7) C85B(0.3) H85C(0.3) H85D(0.3)
 H86D(0.7) H86E(0.7) H86F(0.7) H86A(0.3) H86B(0.3) H86C(0.3)
7.a Free rotating group:
 N70(H70,C71,H71A,H71B,C72,H72A,H72B,H72C,C73,H73A,H73B,C74,H74A,H74B,H74C,C75,
 H75A,H75B,C76,H76A,H76B,H76C), N80(H80,C81,H81A,H81B,C82,H82A,H82B,H82C,C83,
 H83A,H83B,C84,H84A,H84B,H84C,C85A,H85A,H85B,C85B,H85C,H85D,C86,H86D,H86E,H86F,
 H86A,H86B,H86C)
7.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C27(H27A,H27B), C28(H28A,H28B)
7.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Mn1 Mn 0.64636(13) 0.38757(6) 0.01227(14) 0.0565(5) Uani 1 1 d . . . . .
Mn2 Mn 0.66525(15) 0.30648(6) 0.45480(17) 0.0692(6) Uani 1 1 d . . . . .
O1 O 0.7129(10) 0.4733(4) -0.0933(10) 0.115(4) Uani 1 1 d . . . . .
O2 O 0.5517(10) 0.3569(5) -0.1822(10) 0.125(5) Uani 1 1 d . . . . .
O3 O 0.8321(9) 0.3403(5) -0.0644(13) 0.144(6) Uani 1 1 d . . . . .
O4 O 0.5421(12) 0.2420(4) 0.5809(12) 0.144(6) Uani 1 1 d . . . . .
O5 O 0.7782(12) 0.3286(5) 0.6451(12) 0.135(5) Uani 1 1 d . . . . .
O6 O 0.8156(13) 0.2308(5) 0.4202(15) 0.160(6) Uani 1 1 d . . . . .
O7 O 0.6326(11) 0.2755(3) -0.0089(9) 0.112(4) Uani 1 1 d . . . . .
O8 O 0.8163(8) 0.3971(4) 0.4631(10) 0.099(3) Uani 1 1 d . . . . .
O9 O 0.5956(6) 0.3327(3) 0.0977(6) 0.059(2) Uani 1 1 d . . . . .
O10 O 0.7397(7) 0.3507(3) 0.3576(7) 0.071(2) Uani 1 1 d . . . . .
N1 N 0.5276(7) 0.4236(3) 0.0746(7) 0.052(2) Uani 1 1 d . . . . .
N2 N 0.7051(7) 0.4064(3) 0.1506(8) 0.049(2) Uani 1 1 d . . . . .
N3 N 0.5562(8) 0.3580(3) 0.4704(9) 0.067(3) Uani 1 1 d . . . . .
N4 N 0.5801(11) 0.2950(4) 0.3276(9) 0.075(3) Uani 1 1 d . . . . .
C1 C 0.6890(10) 0.4401(6) -0.0524(12) 0.076(4) Uani 1 1 d . . . . .
C2 C 0.5820(11) 0.3682(5) -0.1064(12) 0.075(4) Uani 1 1 d . . . . .
C3 C 0.7589(12) 0.3585(6) -0.0327(12) 0.082(4) Uani 1 1 d . . . . .
C4 C 0.5926(12) 0.2656(5) 0.5317(14) 0.086(4) Uani 1 1 d . . . . .
C5 C 0.7356(13) 0.3213(6) 0.5709(15) 0.093(5) Uani 1 1 d . . . . .
C6 C 0.7543(14) 0.2622(6) 0.4323(18) 0.119(7) Uani 1 1 d . . . . .
C7 C 0.6058(12) 0.2909(5) 0.0744(11) 0.070(4) Uani 1 1 d . . . . .
C8 C 0.7972(9) 0.3838(5) 0.3810(11) 0.057(3) Uani 1 1 d . . . . .
C11 C 0.4383(10) 0.4337(4) 0.0319(11) 0.069(4) Uani 1 1 d . . . . .
H11 H 0.4244 0.4228 -0.0338 0.082 Uiso 1 1 calc R . . . .
C12 C 0.3644(10) 0.4604(6) 0.0831(14) 0.086(5) Uani 1 1 d . . . . .
H12 H 0.3028 0.4671 0.0508 0.103 Uiso 1 1 calc R . . . .
C13 C 0.3817(11) 0.4763(6) 0.1783(13) 0.087(5) Uani 1 1 d . . . . .
H13 H 0.3331 0.4940 0.2131 0.104 Uiso 1 1 calc R . . . .
C14 C 0.4740(10) 0.4656(4) 0.2229(10) 0.068(4) Uani 1 1 d . . . . .
H14 H 0.4884 0.4763 0.2887 0.082 Uiso 1 1 calc R . . . .
C15 C 0.5450(8) 0.4392(3) 0.1711(8) 0.044(3) Uani 1 1 d . . . . .
C16 C 0.6448(8) 0.4283(4) 0.2086(9) 0.046(3) Uani 1 1 d . . . . .
H16 H 0.6647 0.4373 0.2743 0.055 Uiso 1 1 calc R . . . .
C17 C 0.8102(9) 0.3934(5) 0.1835(11) 0.069(4) Uani 1 1 d . . . . .
H17A H 0.8577 0.4057 0.1333 0.083 Uiso 1 1 calc R . . . .
H17B H 0.8156 0.3594 0.1815 0.083 Uiso 1 1 calc R . . . .
C18 C 0.8444(9) 0.4098(5) 0.2894(11) 0.069(4) Uani 1 1 d . . . . .
H18A H 0.8283 0.4428 0.2959 0.082 Uiso 1 1 calc R . . . .
H18B H 0.9180 0.4067 0.2935 0.082 Uiso 1 1 calc R . . . .
C21 C 0.5457(14) 0.3871(5) 0.5462(12) 0.088(5) Uani 1 1 d . . . . .
H21 H 0.5939 0.3874 0.5987 0.106 Uiso 1 1 calc R . . . .
C22 C 0.4646(17) 0.4174(7) 0.5500(18) 0.120(7) Uani 1 1 d . . . . .
H22 H 0.4606 0.4389 0.6035 0.144 Uiso 1 1 calc R . . . .
C23 C 0.3935(16) 0.4169(7) 0.4812(19) 0.105(7) Uani 1 1 d . . . . .
H23 H 0.3376 0.4368 0.4877 0.125 Uiso 1 1 calc R . . . .
C24 C 0.4004(12) 0.3865(7) 0.3966(15) 0.094(5) Uani 1 1 d . . . . .
H24 H 0.3512 0.3858 0.3452 0.113 Uiso 1 1 calc R . . . .
C25 C 0.4856(9) 0.3574(4) 0.3949(10) 0.056(3) Uani 1 1 d . . . . .
C26 C 0.5053(12) 0.3233(6) 0.3156(11) 0.077(4) Uani 1 1 d . . . . .
H26 H 0.4647 0.3220 0.2571 0.092 Uiso 1 1 calc R . . . .
C27 C 0.618(3) 0.2594(6) 0.2498(18) 0.196(14) Uani 1 1 d . . . . .
H27A H 0.6901 0.2653 0.2403 0.235 Uiso 1 1 calc R . . . .
H27B H 0.6123 0.2289 0.2821 0.235 Uiso 1 1 calc R . . . .
C28 C 0.577(2) 0.2552(5) 0.1556(14) 0.131(8) Uani 1 1 d . . . . .
H28A H 0.5035 0.2557 0.1629 0.158 Uiso 1 1 calc R . . . .
H28B H 0.5953 0.2244 0.1296 0.158 Uiso 1 1 calc R . . . .
N70 N 0.7081(5) 0.2047(2) -0.1184(6) 0.071(3) Uani 1 1 d . . . . .
H70 H 0.6745 0.2330 -0.0843 0.085 Uiso 1 1 d G . . . .
C71 C 0.7767(7) 0.1728(3) -0.0610(7) 0.092(4) Uani 1 1 d G U . . .
H71A H 0.8122 0.1527 -0.1093 0.110 Uiso 1 1 d G . . . .
H71B H 0.7360 0.1530 -0.0164 0.110 Uiso 1 1 d G . . . .
C72 C 0.8540(8) 0.1988(5) 0.0030(8) 0.106(5) Uani 1 1 d G U . . .
H72A H 0.9029 0.2137 -0.0414 0.159 Uiso 1 1 d G . . . .
H72B H 0.8885 0.1773 0.0476 0.159 Uiso 1 1 d G . . . .
H72C H 0.8201 0.2223 0.0433 0.159 Uiso 1 1 d G . . . .
C73 C 0.6203(6) 0.1757(4) -0.1515(9) 0.128(6) Uani 1 1 d G U . . .
H73A H 0.5959 0.1578 -0.0930 0.154 Uiso 1 1 d G . . . .
H73B H 0.6436 0.1535 -0.2029 0.154 Uiso 1 1 d G . . . .
C74 C 0.5334(6) 0.2030(5) -0.1948(12) 0.182(10) Uani 1 1 d G U . . .
H74A H 0.5065 0.2220 -0.1402 0.273 Uiso 1 1 d G . . . .
H74B H 0.4797 0.1843 -0.2236 0.273 Uiso 1 1 d G . . . .
H74C H 0.5616 0.2229 -0.2470 0.273 Uiso 1 1 d G . . . .
C75 C 0.7608(7) 0.2331(3) -0.1968(7) 0.098(5) Uani 1 1 d G U . . .
H75A H 0.8131 0.2517 -0.1635 0.118 Uiso 1 1 d G . . . .
H75B H 0.7120 0.2545 -0.2274 0.118 Uiso 1 1 d G . . . .
C76 C 0.8092(9) 0.2046(5) -0.2803(7) 0.128(6) Uani 1 1 d G U . . .
H76A H 0.8597 0.1838 -0.2524 0.192 Uiso 1 1 d G . . . .
H76B H 0.8415 0.2259 -0.3273 0.192 Uiso 1 1 d G . . . .
H76C H 0.7583 0.1867 -0.3160 0.192 Uiso 1 1 d G . . . .
N80 N 0.9792(6) 0.4430(3) 0.5440(7) 0.082(3) Uani 1 1 d D . . . .
H80 H 0.9317 0.4176 0.5161 0.099 Uiso 1 1 d G . . A .
C81 C 1.0725(6) 0.4208(3) 0.5127(9) 0.118(5) Uani 1 1 d G U . A .
H81A H 1.0865 0.4296 0.4422 0.142 Uiso 1 1 d G . . A .
H81B H 1.1275 0.4329 0.5547 0.142 Uiso 1 1 d G . . A .
C82 C 1.0736(10) 0.3705(3) 0.5195(13) 0.130(5) Uani 1 1 d G U . A .
H82A H 1.1080 0.3578 0.4607 0.195 Uiso 1 1 d G . . A .
H82B H 1.0048 0.3590 0.5214 0.195 Uiso 1 1 d G . . A .
H82C H 1.1087 0.3612 0.5809 0.195 Uiso 1 1 d G . . A .
C83 C 0.9617(9) 0.4319(4) 0.6567(7) 0.147(6) Uani 1 1 d G U . A .
H83A H 0.9640 0.3982 0.6668 0.176 Uiso 1 1 d G . . A .
H83B H 1.0159 0.4458 0.6973 0.176 Uiso 1 1 d G . . A .
C84 C 0.8612(11) 0.4502(6) 0.6927(11) 0.152(7) Uani 1 1 d G U . A .
H84A H 0.8166 0.4543 0.6349 0.228 Uiso 1 1 d G . . A .
H84B H 0.8710 0.4799 0.7263 0.228 Uiso 1 1 d G . . A .
H84C H 0.8314 0.4284 0.7400 0.228 Uiso 1 1 d G . . A .
C85A C 0.9783(10) 0.4947(3) 0.5494(12) 0.194(10) Uani 0.7 1 d DG U P A 2
H85A H 1.0196 0.5046 0.6073 0.233 Uiso 0.7 1 d G . P A 2
H85B H 0.9089 0.5052 0.5617 0.233 Uiso 0.7 1 d G . P A 2
C85B C 0.9378(11) 0.4828(4) 0.4844(10) 0.196(10) Uani 0.3 1 d DG U P A 1
H85C H 0.8863 0.4986 0.5252 0.235 Uiso 0.3 1 d G . P A 1
H85D H 0.9049 0.4708 0.4231 0.235 Uiso 0.3 1 d G . P A 1
C86 C 1.0178(16) 0.5177(4) 0.4536(16) 0.200(9) Uani 1 1 d DG U . A .
H86D H 1.0154 0.5512 0.4616 0.300 Uiso 0.7 1 d G . P A 2
H86E H 1.0870 0.5081 0.4418 0.300 Uiso 0.7 1 d G . P A 2
H86F H 0.9763 0.5086 0.3962 0.300 Uiso 0.7 1 d G . P A 2
H86A H 0.9866 0.5427 0.4153 0.300 Uiso 0.3 1 d G . P A 1
H86B H 1.0496 0.5303 0.5140 0.300 Uiso 0.3 1 d G . P A 1
H86C H 1.0683 0.5025 0.4118 0.300 Uiso 0.3 1 d G . P A 1
Cl1 Cl 0.7337(3) 0.54752(12) 0.2679(4) 0.0828(11) Uani 1 1 d . . . . .
O11 O 0.6502(16) 0.5743(9) 0.284(2) 0.211(9) Uani 1 1 d . U . . .
O12 O 0.8168(16) 0.5628(8) 0.312(2) 0.212(9) Uani 1 1 d . U . . .
O13 O 0.7114(16) 0.5141(7) 0.3549(18) 0.196(8) Uani 1 1 d . U . . .
O14 O 0.7426(9) 0.5218(4) 0.1815(10) 0.109(4) Uani 1 1 d . U . . .
Cl2 Cl 0.6427(3) 0.11587(14) 0.2046(4) 0.0888(12) Uani 1 1 d . . . . .
O21 O 0.6502(13) 0.0743(6) 0.2588(16) 0.166(6) Uani 1 1 d . U . . .
O22 O 0.613(2) 0.1069(10) 0.110(3) 0.261(11) Uani 1 1 d . U . . .
O23 O 0.7326(10) 0.1421(5) 0.1974(14) 0.145(5) Uani 1 1 d . U . . .
O24 O 0.5656(13) 0.1424(5) 0.2475(17) 0.173(6) Uani 1 1 d . U . . .


_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
Mn1 O9 2.031(8) . ?
Mn1 N1 2.034(9) . ?
Mn1 N2 2.032(10) . ?
Mn1 C1 1.808(17) . ?
Mn1 C2 1.846(16) . ?
Mn1 C3 1.790(17) . ?
Mn2 O10 2.036(9) . ?
Mn2 N3 2.060(11) . ?
Mn2 N4 2.023(14) . ?
Mn2 C4 1.807(17) . ?
Mn2 C5 1.82(2) . ?
Mn2 C6 1.743(18) . ?
O1 C1 1.128(16) . ?
O2 C2 1.111(16) . ?
O3 C3 1.167(16) . ?
O4 C4 1.142(17) . ?
O5 C5 1.14(2) . ?
O6 C6 1.213(18) . ?
O7 C7 1.222(17) . ?
O8 C8 1.162(16) . ?
O9 C7 1.239(15) . ?
O10 C8 1.244(15) . ?
N1 C11 1.327(15) . ?
N1 C15 1.353(14) . ?
N2 C16 1.259(13) . ?
N2 C17 1.489(15) . ?
N3 C21 1.297(17) . ?
N3 C25 1.349(16) . ?
N4 C26 1.280(18) . ?
N4 C27 1.52(2) . ?
C7 C28 1.52(2) . ?
C8 C18 1.534(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.34(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(18) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(15) . ?
C15 C16 1.429(15) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.52(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C21 H21 0.9300 . ?
C21 C22 1.37(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.29(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.41(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.39(2) . ?
C25 C26 1.44(2) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.34(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
N70 H70 1.0193 . ?
N70 C71 1.4812 . ?
N70 C73 1.4816 . ?
N70 C75 1.4747 . ?
C71 H71A 0.9705 . ?
C71 H71B 0.9700 . ?
C71 C72 1.5063 . ?
C72 H72A 0.9620 . ?
C72 H72B 0.9582 . ?
C72 H72C 0.9599 . ?
C73 H73A 0.9702 . ?
C73 H73B 0.9708 . ?
C73 C74 1.4899 . ?
C74 H74A 0.9613 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9610 . ?
C75 H75A 0.9686 . ?
C75 H75B 0.9684 . ?
C75 C76 1.4990 . ?
C76 H76A 0.9593 . ?
C76 H76B 0.9608 . ?
C76 H76C 0.9596 . ?
N80 H80 1.0202 . ?
N80 C81 1.4358 . ?
N80 C83 1.5186 . ?
N80 C85A 1.4776 . ?
N80 C85B 1.4786 . ?
C81 H81A 0.9698 . ?
C81 H81B 0.9699 . ?
C81 C82 1.4345 . ?
C82 H82A 0.9601 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9601 . ?
C83 H83A 0.9702 . ?
C83 H83B 0.9701 . ?
C83 C84 1.4917 . ?
C84 H84A 0.9601 . ?
C84 H84B 0.9599 . ?
C84 H84C 0.9599 . ?
C85A H85A 0.9700 . ?
C85A H85B 0.9699 . ?
C85A C86 1.5021 . ?
C85B H85C 0.9700 . ?
C85B H85D 0.9699 . ?
C85B C86 1.5006 . ?
C86 H86D 0.9597 . ?
C86 H86E 0.9600 . ?
C86 H86F 0.9602 . ?
C86 H86A 0.9595 . ?
C86 H86B 0.9601 . ?
C86 H86C 0.9601 . ?
Cl1 O11 1.35(2) . ?
Cl1 O12 1.31(2) . ?
Cl1 O13 1.51(2) . ?
Cl1 O14 1.347(12) . ?
Cl2 O21 1.383(16) . ?
Cl2 O22 1.32(3) . ?
Cl2 O23 1.398(13) . ?
Cl2 O24 1.380(17) . ?

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
O9 Mn1 N1 85.4(3) . . ?
O9 Mn1 N2 80.9(3) . . ?
N2 Mn1 N1 78.6(4) . . ?
C1 Mn1 O9 174.1(5) . . ?
C1 Mn1 N1 90.2(5) . . ?
C1 Mn1 N2 94.4(6) . . ?
C1 Mn1 C2 90.0(7) . . ?
C2 Mn1 O9 94.5(5) . . ?
C2 Mn1 N1 97.8(5) . . ?
C2 Mn1 N2 174.3(5) . . ?
C3 Mn1 O9 95.3(6) . . ?
C3 Mn1 N1 174.2(5) . . ?
C3 Mn1 N2 95.8(5) . . ?
C3 Mn1 C1 88.7(7) . . ?
C3 Mn1 C2 87.9(6) . . ?
O10 Mn2 N3 87.2(4) . . ?
N4 Mn2 O10 81.7(4) . . ?
N4 Mn2 N3 79.2(5) . . ?
C4 Mn2 O10 175.1(6) . . ?
C4 Mn2 N3 92.2(5) . . ?
C4 Mn2 N4 93.4(6) . . ?
C4 Mn2 C5 87.5(8) . . ?
C5 Mn2 O10 97.4(6) . . ?
C5 Mn2 N3 96.0(7) . . ?
C5 Mn2 N4 175.1(7) . . ?
C6 Mn2 O10 91.4(6) . . ?
C6 Mn2 N3 175.8(9) . . ?
C6 Mn2 N4 96.6(9) . . ?
C6 Mn2 C4 88.8(7) . . ?
C6 Mn2 C5 88.2(10) . . ?
C7 O9 Mn1 124.9(9) . . ?
C8 O10 Mn2 127.4(9) . . ?
C11 N1 Mn1 128.1(8) . . ?
C11 N1 C15 117.8(10) . . ?
C15 N1 Mn1 114.0(7) . . ?
C16 N2 Mn1 115.2(7) . . ?
C16 N2 C17 122.1(10) . . ?
C17 N2 Mn1 122.6(8) . . ?
C21 N3 Mn2 127.2(11) . . ?
C21 N3 C25 119.3(12) . . ?
C25 N3 Mn2 113.3(8) . . ?
C26 N4 Mn2 114.9(9) . . ?
C26 N4 C27 126.1(17) . . ?
C27 N4 Mn2 118.4(15) . . ?
O1 C1 Mn1 178.1(14) . . ?
O2 C2 Mn1 173.6(15) . . ?
O3 C3 Mn1 178.2(16) . . ?
O4 C4 Mn2 175.7(14) . . ?
O5 C5 Mn2 176.8(16) . . ?
O6 C6 Mn2 177.7(19) . . ?
O7 C7 O9 126.5(14) . . ?
O7 C7 C28 116.7(13) . . ?
O9 C7 C28 116.7(12) . . ?
O8 C8 O10 127.1(13) . . ?
O8 C8 C18 118.0(13) . . ?
O10 C8 C18 114.8(12) . . ?
N1 C11 H11 119.0 . . ?
N1 C11 C12 121.9(12) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(13) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 121.1 . . ?
C12 C13 C14 117.7(13) . . ?
C14 C13 H13 121.1 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(12) . . ?
C15 C14 H14 119.7 . . ?
N1 C15 C14 121.4(10) . . ?
N1 C15 C16 113.7(10) . . ?
C14 C15 C16 124.8(11) . . ?
N2 C16 C15 118.5(10) . . ?
N2 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N2 C17 H17A 108.0 . . ?
N2 C17 H17B 108.0 . . ?
N2 C17 C18 117.1(11) . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
C8 C18 H18A 108.3 . . ?
C8 C18 H18B 108.3 . . ?
C17 C18 C8 115.9(11) . . ?
C17 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
N3 C21 H21 119.6 . . ?
N3 C21 C22 120.8(17) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(17) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(17) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 122.2 . . ?
C25 C24 C23 115.6(17) . . ?
C25 C24 H24 122.2 . . ?
N3 C25 C24 122.1(13) . . ?
N3 C25 C26 114.1(11) . . ?
C24 C25 C26 123.8(15) . . ?
N4 C26 C25 118.3(12) . . ?
N4 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
N4 C27 H27A 106.6 . . ?
N4 C27 H27B 106.6 . . ?
H27A C27 H27B 106.6 . . ?
C28 C27 N4 123(2) . . ?
C28 C27 H27A 106.6 . . ?
C28 C27 H27B 106.6 . . ?
C7 C28 H28A 107.7 . . ?
C7 C28 H28B 107.7 . . ?
C27 C28 C7 119(2) . . ?
C27 C28 H28A 107.7 . . ?
C27 C28 H28B 107.7 . . ?
H28A C28 H28B 107.1 . . ?
C71 N70 H70 121.9 . . ?
C71 N70 C73 106.0 . . ?
C73 N70 H70 103.4 . . ?
C75 N70 H70 94.1 . . ?
C75 N70 C71 113.7 . . ?
C75 N70 C73 117.9 . . ?
N70 C71 H71A 109.1 . . ?
N70 C71 H71B 109.1 . . ?
N70 C71 C72 112.6 . . ?
H71A C71 H71B 107.8 . . ?
C72 C71 H71A 109.1 . . ?
C72 C71 H71B 109.0 . . ?
C71 C72 H72A 109.4 . . ?
C71 C72 H72B 109.7 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.4 . . ?
H72A C72 H72C 109.3 . . ?
H72B C72 H72C 109.5 . . ?
N70 C73 H73A 108.7 . . ?
N70 C73 H73B 108.7 . . ?
N70 C73 C74 114.3 . . ?
H73A C73 H73B 107.6 . . ?
C74 C73 H73A 108.7 . . ?
C74 C73 H73B 108.6 . . ?
C73 C74 H74A 107.2 . . ?
C73 C74 H74B 114.7 . . ?
C73 C74 H74C 106.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.3 . . ?
H74B C74 H74C 109.5 . . ?
N70 C75 H75A 108.7 . . ?
N70 C75 H75B 108.8 . . ?
N70 C75 C76 113.8 . . ?
H75A C75 H75B 107.8 . . ?
C76 C75 H75A 108.8 . . ?
C76 C75 H75B 108.8 . . ?
C75 C76 H76A 110.7 . . ?
C75 C76 H76B 107.7 . . ?
C75 C76 H76C 110.1 . . ?
H76A C76 H76B 109.3 . . ?
H76A C76 H76C 109.6 . . ?
H76B C76 H76C 109.4 . . ?
C81 N80 H80 96.0 . . ?
C81 N80 C83 108.1 . . ?
C81 N80 C85A 117.5 . . ?
C81 N80 C85B 120.1 . . ?
C83 N80 H80 96.1 . . ?
C85A N80 H80 136.0 . . ?
C85A N80 C83 99.2 . . ?
C85B N80 H80 97.7 . . ?
C85B N80 C83 127.7 . . ?
N80 C81 H81A 108.4 . . ?
N80 C81 H81B 108.4 . . ?
H81A C81 H81B 107.5 . . ?
C82 C81 N80 115.5 . . ?
C82 C81 H81A 108.4 . . ?
C82 C81 H81B 108.4 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N80 C83 H83A 109.3 . . ?
N80 C83 H83B 109.4 . . ?
H83A C83 H83B 108.0 . . ?
C84 C83 N80 111.4 . . ?
C84 C83 H83A 109.4 . . ?
C84 C83 H83B 109.4 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N80 C85A H85A 108.9 . . ?
N80 C85A H85B 108.9 . . ?
N80 C85A C86 113.2 . . ?
H85A C85A H85B 107.7 . . ?
C86 C85A H85A 109.0 . . ?
C86 C85A H85B 109.0 . . ?
N80 C85B H85C 108.9 . . ?
N80 C85B H85D 108.9 . . ?
N80 C85B C86 113.2 . . ?
H85C C85B H85D 107.7 . . ?
C86 C85B H85C 108.9 . . ?
C86 C85B H85D 108.9 . . ?
C85A C86 H86D 109.5 . . ?
C85A C86 H86E 109.5 . . ?
C85A C86 H86F 109.5 . . ?
C85B C86 H86A 109.5 . . ?
C85B C86 H86B 109.5 . . ?
C85B C86 H86C 109.5 . . ?
H86D C86 H86E 109.5 . . ?
H86D C86 H86F 109.5 . . ?
H86E C86 H86F 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O11 Cl1 O13 94.9(14) . . ?
O12 Cl1 O11 114.8(14) . . ?
O12 Cl1 O13 92.2(15) . . ?
O12 Cl1 O14 118.6(12) . . ?
O14 Cl1 O11 120.4(12) . . ?
O14 Cl1 O13 107.4(9) . . ?
O21 Cl2 O23 115.6(10) . . ?
O22 Cl2 O21 109.5(15) . . ?
O22 Cl2 O23 106.7(15) . . ?
O22 Cl2 O24 105.7(17) . . ?
O24 Cl2 O21 108.4(10) . . ?
O24 Cl2 O23 110.5(10) . . ?

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
Mn1 O9 C7 O7 -12(2) . . . . ?
Mn1 O9 C7 C28 171.0(13) . . . . ?
Mn1 N1 C11 C12 -177.8(10) . . . . ?
Mn1 N1 C15 C14 177.6(8) . . . . ?
Mn1 N1 C15 C16 1.9(11) . . . . ?
Mn1 N2 C16 C15 -2.3(12) . . . . ?
Mn1 N2 C17 C18 -179.9(8) . . . . ?
Mn2 O10 C8 O8 -4(2) . . . . ?
Mn2 O10 C8 C18 178.3(8) . . . . ?
Mn2 N3 C21 C22 -175.1(12) . . . . ?
Mn2 N3 C25 C24 173.9(10) . . . . ?
Mn2 N3 C25 C26 -4.3(13) . . . . ?
Mn2 N4 C26 C25 -4.1(15) . . . . ?
Mn2 N4 C27 C28 -168(2) . . . . ?
O7 C7 C28 C27 131(2) . . . . ?
O8 C8 C18 C17 -175.3(13) . . . . ?
O9 C7 C28 C27 -52(3) . . . . ?
O10 C8 C18 C17 3.1(16) . . . . ?
N1 C11 C12 C13 -1(2) . . . . ?
N1 C15 C16 N2 0.3(14) . . . . ?
N2 C17 C18 C8 73.5(15) . . . . ?
N3 C21 C22 C23 3(3) . . . . ?
N3 C25 C26 N4 5.6(16) . . . . ?
N4 C27 C28 C7 77(4) . . . . ?
C11 N1 C15 C14 -1.7(15) . . . . ?
C11 N1 C15 C16 -177.4(9) . . . . ?
C11 C12 C13 C14 0(3) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 N1 1.3(18) . . . . ?
C13 C14 C15 C16 176.5(13) . . . . ?
C14 C15 C16 N2 -175.3(11) . . . . ?
C15 N1 C11 C12 1.4(17) . . . . ?
C16 N2 C17 C18 -2.9(16) . . . . ?
C17 N2 C16 C15 -179.6(10) . . . . ?
C21 N3 C25 C24 -1.4(18) . . . . ?
C21 N3 C25 C26 -179.6(12) . . . . ?
C21 C22 C23 C24 -3(3) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C23 C24 C25 N3 1.0(19) . . . . ?
C23 C24 C25 C26 178.9(13) . . . . ?
C24 C25 C26 N4 -172.5(12) . . . . ?
C25 N3 C21 C22 0(2) . . . . ?
C26 N4 C27 C28 3(4) . . . . ?
C27 N4 C26 C25 -175.0(18) . . . . ?
C71 N70 C73 C74 169.8 . . . . ?
C71 N70 C75 C76 62.5 . . . . ?
C73 N70 C71 C72 -163.8 . . . . ?
C73 N70 C75 C76 -62.5 . . . . ?
C75 N70 C71 C72 65.1 . . . . ?
C75 N70 C73 C74 -61.5 . . . . ?
C81 N80 C83 C84 -174.9 . . . . ?
C81 N80 C85A C86 50.6 . . . . ?
C81 N80 C85B C86 -43.6 . . . . ?
C83 N80 C81 C82 62.3 . . . . ?
C83 N80 C85A C86 166.6 . . . . ?
C83 N80 C85B C86 111.0 . . . . ?
C85A N80 C81 C82 173.3 . . . . ?
C85A N80 C83 C84 62.1 . . . . ?
C85B N80 C81 C82 -138.7 . . . . ?
C85B N80 C83 C84 28.1 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.05(7)
2 -0.05(7)
####################################################################### 
# 
# 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_C_2b_rg109am
_database_code_depnum_ccdc_archive 'CCDC 1056953'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_audit_creation_date             2015-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C12 H9 N2 O5 Re), C4 H8 O'
_chemical_formula_sum            'C28 H26 N4 O11 Re2'
_chemical_formula_weight         966.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.490(4)
_cell_length_b                   15.058(4)
_cell_length_c                   16.017(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.703(4)
_cell_angle_gamma                90
_cell_volume                     3207.3(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    572
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.62
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.604
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.196211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0680 before and 0.0401 after correction.
The Ratio of minimum to maximum transmission is 0.1962.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 3 sets of ω scans each set at different φ and/or
 2θ angles and each scan (10 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.35 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1611
_diffrn_reflns_av_unetI/netI     0.2587
_diffrn_reflns_Laue_measured_fraction_full 0.719
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8212
_diffrn_reflns_point_group_measured_fraction_full 0.719
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         23.261
_diffrn_reflns_theta_min         1.828
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.719
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1848
_reflns_number_total             4532
_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       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2069
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      0.917
_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)+(0.0617P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1739
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 O9, C46, O8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C12, Re1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C20(H20A,H20B), C23(H23A,H23B), C26(H26A,H26B), C39(H39A,
 H39B), C40(H40A,H40B), C44(H44A,H44B), C45(H45A,H45B)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C25(H25), C29(H29), C31(H31), C32(H32), C34(H34),
 C35(H35), C36(H36), C41(H41)
;
_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
Re1 Re 0.25962(9) 0.94719(7) 0.96992(8) 0.0422(4) Uani 1 1 d . U . . .
Re2 Re 0.13302(9) 0.97114(7) 0.34064(8) 0.0485(4) Uani 1 1 d . . . . .
O6 O -0.0099(13) 0.9706(12) 0.3805(12) 0.054(6) Uani 1 1 d . . . . .
O7 O -0.0334(14) 1.1145(13) 0.4055(13) 0.062(6) Uani 1 1 d . . . . .
C4 C -0.061(2) 1.0356(19) 0.4021(15) 0.039(7) Uani 1 1 d . . . . .
O9 O 0.3889(14) 1.1320(12) 0.9394(13) 0.064(6) Uani 1 1 d . U . . .
N4 N 0.0849(17) 0.8372(14) 0.3009(16) 0.050(6) Uiso 1 1 d . . . . .
C7 C 0.258(2) 0.956(2) 0.306(2) 0.067(9) Uiso 1 1 d . . . . .
N1 N 0.2550(16) 0.8484(12) 0.8725(14) 0.044(7) Uani 1 1 d . . . . .
N3 N 0.1676(16) 0.8888(14) 0.4526(14) 0.050(7) Uani 1 1 d . . . . .
N2 N 0.3668(15) 0.8454(13) 1.0272(16) 0.045(7) Uani 1 1 d . . . . .
C11 C 0.261(2) 1.025(2) 1.060(2) 0.073(11) Uani 1 1 d . . . . .
C12 C 0.148(2) 0.8996(18) 1.0117(18) 0.046(8) Uiso 1 1 d . U . . .
O5 O 0.0751(16) 0.8752(15) 1.0353(14) 0.084(7) Uani 1 1 d . U . . .
O1 O 0.3358(18) 0.9560(17) 0.2817(15) 0.105(9) Uani 1 1 d . . . . .
C15 C 0.2184(19) 0.9156(16) 0.5372(17) 0.048(8) Uiso 1 1 d . . . . .
H15A H 0.2859 0.9355 0.5338 0.057 Uiso 1 1 calc R . . . .
H15B H 0.2238 0.8646 0.5747 0.057 Uiso 1 1 calc R . . . .
O3 O 0.2617(17) 1.0813(16) 1.1145(14) 0.092(8) Uani 1 1 d . . . . .
C17 C 0.379(2) 0.7808(18) 0.9770(18) 0.044(8) Uani 1 1 d . . . . .
H17 H 0.4269 0.7370 0.9941 0.053 Uiso 1 1 calc R . . . .
C18 C 0.134(2) 0.8091(18) 0.4470(17) 0.050(8) Uani 1 1 d . . . . .
H18 H 0.1358 0.7738 0.4950 0.060 Uiso 1 1 calc R . . . .
O2 O 0.2075(17) 1.1547(15) 0.4082(17) 0.093(8) Uani 1 1 d . . . . .
C20 C 0.425(2) 0.8494(17) 1.1121(16) 0.046(8) Uani 1 1 d . U . . .
H20A H 0.4681 0.7978 1.1206 0.055 Uiso 1 1 calc R . . . .
H20B H 0.3782 0.8452 1.1522 0.055 Uiso 1 1 calc R . . . .
C21 C 0.317(2) 0.7774(16) 0.8931(19) 0.051(9) Uani 1 1 d . . . . .
O8 O 0.3860(12) 0.9851(10) 0.9201(12) 0.047(5) Uani 1 1 d . U . . .
C23 C 0.487(2) 0.9292(17) 1.1323(18) 0.054(8) Uiso 1 1 d . U . . .
H23A H 0.5106 0.9303 1.1929 0.065 Uiso 1 1 calc R . . . .
H23B H 0.4442 0.9810 1.1184 0.065 Uiso 1 1 calc R . . . .
O4 O 0.1242(16) 1.0812(16) 0.8696(18) 0.116(11) Uani 1 1 d . . . . .
C25 C 0.196(2) 0.8451(19) 0.7948(17) 0.048(8) Uani 1 1 d . . . . .
H25 H 0.1523 0.8919 0.7786 0.057 Uiso 1 1 calc R . . . .
C26 C 0.163(2) 0.9889(16) 0.574(2) 0.060(9) Uani 1 1 d . . . . .
H26A H 0.1521 1.0370 0.5331 0.072 Uiso 1 1 calc R . . . .
H26B H 0.2058 1.0114 0.6241 0.072 Uiso 1 1 calc R . . . .
C27 C 0.178(2) 1.0281(17) 0.903(2) 0.062(10) Uani 1 1 d . . . . .
C28 C 0.176(2) 1.081(2) 0.384(2) 0.061(10) Uani 1 1 d . . . . .
C29 C 0.199(2) 0.777(2) 0.7400(19) 0.057(9) Uani 1 1 d . . . . .
H29 H 0.1567 0.7793 0.6876 0.068 Uiso 1 1 calc R . . . .
C30 C 0.090(2) 0.7749(19) 0.3617(19) 0.046(8) Uani 1 1 d . . . . .
C31 C 0.326(2) 0.705(2) 0.836(2) 0.066(10) Uani 1 1 d . . . . .
H31 H 0.3739 0.6608 0.8499 0.079 Uiso 1 1 calc R . . . .
C32 C 0.261(2) 0.7061(19) 0.759(2) 0.068(10) Uani 1 1 d . . . . .
H32 H 0.2590 0.6588 0.7217 0.081 Uiso 1 1 calc R . . . .
C34 C 0.012(3) 0.664(2) 0.267(2) 0.091(14) Uani 1 1 d . . . . .
H34 H -0.0166 0.6079 0.2553 0.110 Uiso 1 1 calc R . . . .
C35 C 0.057(2) 0.688(2) 0.349(2) 0.072(10) Uani 1 1 d . . . . .
H35 H 0.0654 0.6472 0.3927 0.086 Uiso 1 1 calc R . . . .
C36 C 0.011(2) 0.725(2) 0.205(2) 0.076(11) Uani 1 1 d . . . . .
H36 H -0.0151 0.7094 0.1492 0.092 Uiso 1 1 calc R . . . .
O12 O 0.448(3) 0.854(3) 0.496(3) 0.160(15) Uani 1 1 d . . . . .
C39 C 0.426(4) 0.792(3) 0.440(3) 0.14(2) Uani 1 1 d . . . . .
H39A H 0.3565 0.8002 0.4123 0.169 Uiso 1 1 calc R . . . .
H39B H 0.4304 0.7354 0.4685 0.169 Uiso 1 1 calc R . . . .
C40 C 0.495(3) 0.790(3) 0.370(3) 0.120(16) Uani 1 1 d . . . . .
H40A H 0.5320 0.7352 0.3710 0.145 Uiso 1 1 calc R . . . .
H40B H 0.4570 0.8007 0.3140 0.145 Uiso 1 1 calc R . . . .
C41 C 0.049(3) 0.810(2) 0.222(2) 0.094(13) Uani 1 1 d . . . . .
H41 H 0.0487 0.8487 0.1768 0.112 Uiso 1 1 calc R . . . .
O13 O 0.0478(19) 1.0659(17) 0.1759(17) 0.112(10) Uani 1 1 d . . . . .
C43 C 0.082(3) 1.031(3) 0.239(3) 0.101(14) Uani 1 1 d . . . . .
C44 C 0.548(5) 0.885(5) 0.486(5) 0.21(4) Uani 1 1 d . . . . .
H44A H 0.5537 0.9487 0.4979 0.249 Uiso 1 1 calc R . . . .
H44B H 0.5986 0.8549 0.5261 0.249 Uiso 1 1 calc R . . . .
C45 C 0.562(6) 0.868(5) 0.402(6) 0.29(6) Uani 1 1 d . . . . .
H45A H 0.6317 0.8533 0.4004 0.342 Uiso 1 1 calc R . . . .
H45B H 0.5439 0.9196 0.3661 0.342 Uiso 1 1 calc R . . . .
C46 C 0.421(2) 1.063(2) 0.9140(18) 0.047(8) Uiso 1 1 d . U . . .


_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
Re1 N1 2.15(2) . ?
Re1 N2 2.20(2) . ?
Re1 C11 1.86(4) . ?
Re1 C12 1.89(3) . ?
Re1 O8 2.080(18) . ?
Re1 C27 1.86(3) . ?
Re2 O6 2.130(19) . ?
Re2 N4 2.18(2) . ?
Re2 C7 1.87(4) . ?
Re2 N3 2.17(2) . ?
Re2 C28 1.85(3) . ?
Re2 C43 1.89(4) . ?
O6 C4 1.28(3) . ?
O7 C4 1.25(3) . ?
C4 C26 1.53(3) 3_576 ?
O9 C46 1.22(3) . ?
N4 C30 1.35(3) . ?
N4 C41 1.35(4) . ?
C7 O1 1.18(3) . ?
N1 C21 1.36(3) . ?
N1 C25 1.36(3) . ?
N3 C15 1.47(3) . ?
N3 C18 1.28(3) . ?
N2 C17 1.29(3) . ?
N2 C20 1.45(3) . ?
C11 O3 1.21(3) . ?
C12 O5 1.17(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C26 1.51(3) . ?
C17 H17 0.9300 . ?
C17 C21 1.46(4) . ?
C18 H18 0.9300 . ?
C18 C30 1.48(4) . ?
O2 C28 1.23(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C23 1.47(3) . ?
C21 C31 1.44(4) . ?
O8 C46 1.28(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C46 1.55(4) 3_677 ?
O4 C27 1.15(3) . ?
C25 H25 0.9300 . ?
C25 C29 1.35(4) . ?
C26 C4 1.53(3) 3_576 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C29 H29 0.9300 . ?
C29 C32 1.36(4) . ?
C30 C35 1.39(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.39(4) . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.40(4) . ?
C34 C36 1.35(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C41 1.38(4) . ?
O12 C39 1.30(5) . ?
O12 C44 1.45(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.57(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C45 1.51(8) . ?
C41 H41 0.9300 . ?
O13 C43 1.16(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.43(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C23 1.55(4) 3_677 ?

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
N1 Re1 N2 75.9(8) . . ?
C11 Re1 N1 175.3(12) . . ?
C11 Re1 N2 101.2(11) . . ?
C11 Re1 C12 82.6(13) . . ?
C11 Re1 O8 102.7(11) . . ?
C12 Re1 N1 93.9(10) . . ?
C12 Re1 N2 95.4(10) . . ?
C12 Re1 O8 173.5(9) . . ?
O8 Re1 N1 80.6(7) . . ?
O8 Re1 N2 80.0(7) . . ?
C27 Re1 N1 95.5(11) . . ?
C27 Re1 N2 169.5(12) . . ?
C27 Re1 C11 87.7(13) . . ?
C27 Re1 C12 91.2(12) . . ?
C27 Re1 O8 92.7(10) . . ?
O6 Re2 N4 81.0(8) . . ?
O6 Re2 N3 80.2(8) . . ?
C7 Re2 O6 172.9(11) . . ?
C7 Re2 N4 92.4(12) . . ?
C7 Re2 N3 95.7(11) . . ?
C7 Re2 C43 90.9(15) . . ?
N3 Re2 N4 74.0(8) . . ?
C28 Re2 O6 97.6(11) . . ?
C28 Re2 N4 174.8(11) . . ?
C28 Re2 C7 88.8(13) . . ?
C28 Re2 N3 100.8(11) . . ?
C28 Re2 C43 87.0(15) . . ?
C43 Re2 O6 92.6(12) . . ?
C43 Re2 N4 98.1(14) . . ?
C43 Re2 N3 169.9(12) . . ?
C4 O6 Re2 129.6(17) . . ?
O6 C4 C26 116(2) . 3_576 ?
O7 C4 O6 125(3) . . ?
O7 C4 C26 120(3) . 3_576 ?
C30 N4 Re2 117(2) . . ?
C30 N4 C41 116(3) . . ?
C41 N4 Re2 127(2) . . ?
O1 C7 Re2 173(3) . . ?
C21 N1 Re1 115.3(18) . . ?
C25 N1 Re1 129.1(19) . . ?
C25 N1 C21 116(2) . . ?
C15 N3 Re2 127.5(17) . . ?
C18 N3 Re2 116.9(18) . . ?
C18 N3 C15 115(2) . . ?
C17 N2 Re1 114.3(19) . . ?
C17 N2 C20 121(2) . . ?
C20 N2 Re1 125.0(18) . . ?
O3 C11 Re1 175(3) . . ?
O5 C12 Re1 175(3) . . ?
N3 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
N3 C15 C26 112(2) . . ?
H15A C15 H15B 107.9 . . ?
C26 C15 H15A 109.2 . . ?
C26 C15 H15B 109.2 . . ?
N2 C17 H17 120.5 . . ?
N2 C17 C21 119(3) . . ?
C21 C17 H17 120.5 . . ?
N3 C18 H18 121.0 . . ?
N3 C18 C30 118(3) . . ?
C30 C18 H18 121.0 . . ?
N2 C20 H20A 108.3 . . ?
N2 C20 H20B 108.3 . . ?
N2 C20 C23 116(2) . . ?
H20A C20 H20B 107.4 . . ?
C23 C20 H20A 108.3 . . ?
C23 C20 H20B 108.3 . . ?
N1 C21 C17 115(3) . . ?
N1 C21 C31 124(2) . . ?
C31 C21 C17 121(3) . . ?
C46 O8 Re1 128.5(18) . . ?
C20 C23 H23A 108.4 . . ?
C20 C23 H23B 108.4 . . ?
C20 C23 C46 115(2) . 3_677 ?
H23A C23 H23B 107.5 . . ?
C46 C23 H23A 108.4 3_677 . ?
C46 C23 H23B 108.4 3_677 . ?
N1 C25 H25 118.3 . . ?
C29 C25 N1 123(3) . . ?
C29 C25 H25 118.3 . . ?
C4 C26 H26A 108.2 3_576 . ?
C4 C26 H26B 108.2 3_576 . ?
C15 C26 C4 117(2) . 3_576 ?
C15 C26 H26A 108.2 . . ?
C15 C26 H26B 108.2 . . ?
H26A C26 H26B 107.3 . . ?
O4 C27 Re1 173(3) . . ?
O2 C28 Re2 175(3) . . ?
C25 C29 H29 119.1 . . ?
C25 C29 C32 122(3) . . ?
C32 C29 H29 119.1 . . ?
N4 C30 C18 113(3) . . ?
N4 C30 C35 125(3) . . ?
C35 C30 C18 122(3) . . ?
C21 C31 H31 121.8 . . ?
C32 C31 C21 116(3) . . ?
C32 C31 H31 121.8 . . ?
C29 C32 C31 119(3) . . ?
C29 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C35 C34 H34 121.4 . . ?
C36 C34 H34 121.4 . . ?
C36 C34 C35 117(3) . . ?
C30 C35 C34 118(3) . . ?
C30 C35 H35 121.1 . . ?
C34 C35 H35 121.1 . . ?
C34 C36 H36 119.1 . . ?
C34 C36 C41 122(4) . . ?
C41 C36 H36 119.1 . . ?
C39 O12 C44 106(5) . . ?
O12 C39 H39A 108.7 . . ?
O12 C39 H39B 108.7 . . ?
O12 C39 C40 114(5) . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C39 C40 H40A 112.1 . . ?
C39 C40 H40B 112.1 . . ?
H40A C40 H40B 109.7 . . ?
C45 C40 C39 98(4) . . ?
C45 C40 H40A 112.1 . . ?
C45 C40 H40B 112.1 . . ?
N4 C41 C36 122(3) . . ?
N4 C41 H41 118.9 . . ?
C36 C41 H41 118.9 . . ?
O13 C43 Re2 178(3) . . ?
O12 C44 H44A 110.1 . . ?
O12 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C45 C44 O12 108(7) . . ?
C45 C44 H44A 110.1 . . ?
C45 C44 H44B 110.1 . . ?
C40 C45 H45A 110.4 . . ?
C40 C45 H45B 110.4 . . ?
C44 C45 C40 107(7) . . ?
C44 C45 H45A 110.4 . . ?
C44 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
O9 C46 O8 126(3) . . ?
O9 C46 C23 117(3) . 3_677 ?
O8 C46 C23 116(3) . 3_677 ?

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
Re1 N1 C21 C17 -2(3) . . . . ?
Re1 N1 C21 C31 -179(2) . . . . ?
Re1 N1 C25 C29 -178(2) . . . . ?
Re1 N2 C17 C21 -5(3) . . . . ?
Re1 N2 C20 C23 -55(3) . . . . ?
Re1 O8 C46 O9 2(4) . . . . ?
Re1 O8 C46 C23 -175.8(16) . . . 3_677 ?
Re2 O6 C4 O7 -2(4) . . . . ?
Re2 O6 C4 C26 179.0(17) . . . 3_576 ?
Re2 N4 C30 C18 -3(3) . . . . ?
Re2 N4 C30 C35 176(2) . . . . ?
Re2 N4 C41 C36 -174(2) . . . . ?
Re2 N3 C15 C26 59(3) . . . . ?
Re2 N3 C18 C30 11(3) . . . . ?
N4 C30 C35 C34 -2(5) . . . . ?
N1 C21 C31 C32 -6(5) . . . . ?
N1 C25 C29 C32 0(5) . . . . ?
N3 C15 C26 C4 69(3) . . . 3_576 ?
N3 C18 C30 N4 -6(4) . . . . ?
N3 C18 C30 C35 176(3) . . . . ?
N2 C17 C21 N1 5(4) . . . . ?
N2 C17 C21 C31 -178(3) . . . . ?
N2 C20 C23 C46 -69(3) . . . 3_677 ?
C15 N3 C18 C30 -174(2) . . . . ?
C17 N2 C20 C23 121(3) . . . . ?
C17 C21 C31 C32 177(3) . . . . ?
C18 N3 C15 C26 -115(3) . . . . ?
C18 C30 C35 C34 176(3) . . . . ?
C20 N2 C17 C21 178(2) . . . . ?
C21 N1 C25 C29 -1(4) . . . . ?
C21 C31 C32 C29 6(5) . . . . ?
C25 N1 C21 C17 -179(2) . . . . ?
C25 N1 C21 C31 4(4) . . . . ?
C25 C29 C32 C31 -3(5) . . . . ?
C30 N4 C41 C36 5(5) . . . . ?
C34 C36 C41 N4 -2(6) . . . . ?
C35 C34 C36 C41 -4(6) . . . . ?
C36 C34 C35 C30 6(5) . . . . ?
O12 C39 C40 C45 0(6) . . . . ?
O12 C44 C45 C40 -26(10) . . . . ?
C39 O12 C44 C45 26(8) . . . . ?
C39 C40 C45 C44 16(8) . . . . ?
C41 N4 C30 C18 178(3) . . . . ?
C41 N4 C30 C35 -3(5) . . . . ?
C44 O12 C39 C40 -15(5) . . . . ?

_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_C_2c_rg351dm
_database_code_depnum_ccdc_archive 'CCDC 1056954'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_audit_creation_date             2015-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H16 Mo N2 O4, C H4 O'
_chemical_formula_sum            'C16 H20 Mo N2 O5'
_chemical_formula_weight         416.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.018(3)
_cell_length_b                   8.590(4)
_cell_length_c                   13.240(6)
_cell_angle_alpha                78.395(7)
_cell_angle_beta                 82.549(8)
_cell_angle_gamma                74.989(9)
_cell_volume                     859.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296
_cell_measurement_theta_max      0.000
_cell_measurement_theta_min      0.000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.620856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 3 sets of ω scans each set at different φ and/or
 2θ angles and each scan (10 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.35 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.725
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3854
_diffrn_reflns_point_group_measured_fraction_full 0.725
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         23.339
_diffrn_reflns_theta_min         1.575
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.725
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1899
_reflns_number_total             2447
_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       'SAINT v6.02A (Bruker, 2001)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.329
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0907
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0892P)²+18.6009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2460
_refine_ls_wR_factor_ref         0.2544
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C17(H17A,H17B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C51(H51A,H51B,H51C)
2.d Idealised tetrahedral OH refined as rotating group:
 O51(H51)
;
_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
Mo1 Mo 0.61710(18) 0.79660(16) 0.78683(10) 0.0291(5) Uani 1 1 d . . . . .
O1 O 0.3409(17) 0.6252(16) 0.9146(11) 0.067(4) Uani 1 1 d . . . . .
O2 O 0.3329(19) 0.8506(18) 0.6364(10) 0.076(4) Uani 1 1 d . . . . .
O7 O 0.5049(13) 1.0227(12) 0.8391(8) 0.036(2) Uani 1 1 d . . . . .
O8 O 0.2506(15) 0.9933(15) 0.9164(10) 0.060(4) Uani 1 1 d . . . . .
O51 O 0.350(3) 0.256(3) 0.6476(19) 0.131(7) Uani 1 1 d . . . . .
H51 H 0.3572 0.2187 0.7093 0.197 Uiso 1 1 calc GR . . . .
N1 N 0.7817(16) 0.9661(14) 0.7021(10) 0.035(3) Uani 1 1 d . . . . .
N2 N 0.8057(15) 0.8069(14) 0.8990(9) 0.032(3) Uani 1 1 d . . . . .
C1 C 0.442(2) 0.6920(19) 0.8715(12) 0.041(4) Uani 1 1 d . . . . .
C2 C 0.442(2) 0.833(2) 0.6924(13) 0.045(4) Uani 1 1 d . . . . .
C3 C 0.726(2) 0.5161(18) 0.8228(14) 0.051(5) Uani 1 1 d . . . . .
H3A H 0.7823 0.4728 0.8867 0.062 Uiso 1 1 calc R . . . .
H3B H 0.6557 0.4488 0.8078 0.062 Uiso 1 1 calc R . . . .
C4 C 0.826(2) 0.586(2) 0.7380(12) 0.044(4) Uani 1 1 d . . . . .
C5 C 0.733(2) 0.654(2) 0.6518(13) 0.054(5) Uani 1 1 d . . . . .
H5A H 0.6634 0.5894 0.6328 0.065 Uiso 1 1 calc R . . . .
H5B H 0.7921 0.7113 0.5929 0.065 Uiso 1 1 calc R . . . .
C6 C 1.008(2) 0.587(2) 0.7395(15) 0.062(5) Uani 1 1 d . . . . .
H6A H 1.0264 0.6910 0.7044 0.092 Uiso 1 1 calc GR . . . .
H6B H 1.0803 0.5018 0.7053 0.092 Uiso 1 1 calc GR . . . .
H6C H 1.0363 0.5685 0.8098 0.092 Uiso 1 1 calc GR . . . .
C7 C 0.362(2) 1.0669(18) 0.8933(11) 0.036(4) Uani 1 1 d . . . . .
C11 C 0.7734(19) 1.044(2) 0.6061(12) 0.041(4) Uani 1 1 d . . . . .
H11 H 0.7038 1.0174 0.5643 0.049 Uiso 1 1 calc R . . . .
C12 C 0.863(2) 1.162(2) 0.5639(12) 0.046(4) Uani 1 1 d . . . . .
H12 H 0.8519 1.2157 0.4957 0.055 Uiso 1 1 calc R . . . .
C13 C 0.966(3) 1.200(2) 0.6234(14) 0.062(6) Uani 1 1 d . . . . .
H13 H 1.0286 1.2778 0.5967 0.075 Uiso 1 1 calc R . . . .
C14 C 0.977(2) 1.120(2) 0.7243(14) 0.055(5) Uani 1 1 d . . . . .
H14 H 1.0460 1.1463 0.7664 0.066 Uiso 1 1 calc R . . . .
C15 C 0.8867(19) 1.0014(19) 0.7636(12) 0.037(4) Uani 1 1 d . . . . .
C16 C 0.896(2) 0.9073(19) 0.8683(12) 0.037(4) Uani 1 1 d . . . . .
H16 H 0.9698 0.9226 0.9122 0.045 Uiso 1 1 calc R . . . .
C17 C 0.821(2) 0.7171(19) 1.0041(11) 0.037(4) Uani 1 1 d . . . . .
H17A H 0.9193 0.7365 1.0316 0.045 Uiso 1 1 calc R . . . .
H17B H 0.8442 0.6008 1.0032 0.045 Uiso 1 1 calc R . . . .
C18 C 0.657(2) 0.7678(18) 1.0755(11) 0.037(4) Uani 1 1 d . . . . .
H18A H 0.5562 0.7721 1.0404 0.044 Uiso 1 1 calc R . . . .
H18B H 0.6589 0.6850 1.1374 0.044 Uiso 1 1 calc R . . . .
C51 C 0.426(4) 0.377(3) 0.622(3) 0.122(12) Uani 1 1 d . . . . .
H51A H 0.3576 0.4649 0.5768 0.182 Uiso 1 1 calc GR . . . .
H51B H 0.5387 0.3409 0.5884 0.182 Uiso 1 1 calc GR . . . .
H51C H 0.4381 0.4159 0.6838 0.182 Uiso 1 1 calc GR . . . .


_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 O7 2.129(10) . ?
Mo1 N1 2.252(11) . ?
Mo1 N2 2.281(12) . ?
Mo1 C1 1.971(16) . ?
Mo1 C2 1.924(18) . ?
Mo1 C3 2.314(15) . ?
Mo1 C4 2.263(16) . ?
Mo1 C5 2.328(16) . ?
O1 C1 1.139(18) . ?
O2 C2 1.18(2) . ?
O7 C7 1.283(18) . ?
O8 C7 1.198(18) . ?
O51 H51 0.8200 . ?
O51 C51 1.30(3) . ?
N1 C11 1.313(19) . ?
N1 C15 1.369(19) . ?
N2 C16 1.241(18) . ?
N2 C17 1.453(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.42(2) . ?
C4 C5 1.39(2) . ?
C4 C6 1.46(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C18 1.52(2) 2_677 ?
C11 H11 0.9300 . ?
C11 C12 1.38(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.35(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.38(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.38(2) . ?
C15 C16 1.46(2) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.54(2) . ?
C18 C7 1.52(2) 2_677 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?

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
O7 Mo1 N1 75.5(4) . . ?
O7 Mo1 N2 76.5(4) . . ?
O7 Mo1 C3 149.9(5) . . ?
O7 Mo1 C4 158.5(5) . . ?
O7 Mo1 C5 149.6(5) . . ?
N1 Mo1 N2 72.9(4) . . ?
N1 Mo1 C3 121.7(6) . . ?
N1 Mo1 C4 88.0(5) . . ?
N1 Mo1 C5 82.4(6) . . ?
N2 Mo1 C3 85.1(6) . . ?
N2 Mo1 C5 116.6(6) . . ?
C1 Mo1 O7 92.0(5) . . ?
C1 Mo1 N1 167.4(6) . . ?
C1 Mo1 N2 105.8(6) . . ?
C1 Mo1 C3 70.1(6) . . ?
C1 Mo1 C4 104.5(6) . . ?
C1 Mo1 C5 108.8(7) . . ?
C2 Mo1 O7 92.8(6) . . ?
C2 Mo1 N1 101.5(6) . . ?
C2 Mo1 N2 168.8(6) . . ?
C2 Mo1 C1 77.5(7) . . ?
C2 Mo1 C3 106.0(7) . . ?
C2 Mo1 C4 104.0(7) . . ?
C2 Mo1 C5 71.3(7) . . ?
C3 Mo1 C5 60.4(6) . . ?
C4 Mo1 N2 85.7(5) . . ?
C4 Mo1 C3 36.0(6) . . ?
C4 Mo1 C5 35.2(6) . . ?
C7 O7 Mo1 129.8(9) . . ?
C51 O51 H51 109.5 . . ?
C11 N1 Mo1 127.0(11) . . ?
C11 N1 C15 118.7(13) . . ?
C15 N1 Mo1 113.9(9) . . ?
C16 N2 Mo1 115.8(10) . . ?
C16 N2 C17 117.3(13) . . ?
C17 N2 Mo1 126.7(10) . . ?
O1 C1 Mo1 174.9(14) . . ?
O2 C2 Mo1 177.6(15) . . ?
Mo1 C3 H3A 116.6 . . ?
Mo1 C3 H3B 116.6 . . ?
H3A C3 H3B 113.6 . . ?
C4 C3 Mo1 70.0(9) . . ?
C4 C3 H3A 116.6 . . ?
C4 C3 H3B 116.6 . . ?
C3 C4 Mo1 74.0(9) . . ?
C3 C4 C6 124.3(17) . . ?
C5 C4 Mo1 75.0(10) . . ?
C5 C4 C3 112.9(17) . . ?
C5 C4 C6 122.8(17) . . ?
C6 C4 Mo1 119.0(12) . . ?
Mo1 C5 H5A 116.7 . . ?
Mo1 C5 H5B 116.7 . . ?
C4 C5 Mo1 69.9(9) . . ?
C4 C5 H5A 116.7 . . ?
C4 C5 H5B 116.7 . . ?
H5A C5 H5B 113.7 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7 C7 C18 112.0(13) . 2_677 ?
O8 C7 O7 126.1(14) . . ?
O8 C7 C18 121.8(14) . 2_677 ?
N1 C11 H11 118.3 . . ?
N1 C11 C12 123.4(15) . . ?
C12 C11 H11 118.3 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.7(15) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.1(16) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(16) . . ?
C15 C14 H14 119.7 . . ?
N1 C15 C14 119.5(15) . . ?
N1 C15 C16 116.4(13) . . ?
C14 C15 C16 124.1(15) . . ?
N2 C16 C15 120.1(14) . . ?
N2 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N2 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
N2 C17 C18 112.1(12) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C7 C18 C17 113.1(12) 2_677 . ?
C7 C18 H18A 109.0 2_677 . ?
C7 C18 H18B 109.0 2_677 . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
O51 C51 H51A 109.5 . . ?
O51 C51 H51B 109.5 . . ?
O51 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

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 O7 C7 O8 -9(2) . . . . ?
Mo1 O7 C7 C18 172.7(9) . . . 2_677 ?
Mo1 N1 C11 C12 171.0(12) . . . . ?
Mo1 N1 C15 C14 -171.6(12) . . . . ?
Mo1 N1 C15 C16 8.9(16) . . . . ?
Mo1 N2 C16 C15 -4.3(18) . . . . ?
Mo1 N2 C17 C18 -64.3(15) . . . . ?
Mo1 C3 C4 C5 -65.5(12) . . . . ?
Mo1 C3 C4 C6 114.5(16) . . . . ?
N1 C11 C12 C13 1(3) . . . . ?
N1 C15 C16 N2 -3(2) . . . . ?
N2 C17 C18 C7 -75.4(16) . . . 2_677 ?
C3 C4 C5 Mo1 64.9(12) . . . . ?
C6 C4 C5 Mo1 -115.1(16) . . . . ?
C11 N1 C15 C14 2(2) . . . . ?
C11 N1 C15 C16 -177.8(14) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
C12 C13 C14 C15 1(3) . . . . ?
C13 C14 C15 N1 -2(3) . . . . ?
C13 C14 C15 C16 177.7(17) . . . . ?
C14 C15 C16 N2 177.4(16) . . . . ?
C15 N1 C11 C12 -1(2) . . . . ?
C16 N2 C17 C18 110.9(15) . . . . ?
C17 N2 C16 C15 179.9(13) . . . . ?

_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. 
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#######################################################################

data_C_4a_rg174bm
_database_code_depnum_ccdc_archive 'CCDC 1056955'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_audit_creation_date             2015-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H20 Mn2 N6 O12, C H4 O'
_chemical_formula_sum            'C27 H24 Mn2 N6 O13'
_chemical_formula_weight         750.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.307(10)
_cell_length_b                   11.341(9)
_cell_length_c                   24.874(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.052(15)
_cell_angle_gamma                90
_cell_volume                     3463(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    621
_cell_measurement_temperature    296
_cell_measurement_theta_max      18.034
_cell_measurement_theta_min      2.415
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.193874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0987 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.0939.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2356
_diffrn_reflns_av_unetI/netI     0.2590
_diffrn_reflns_Laue_measured_fraction_full 0.727
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14362
_diffrn_reflns_point_group_measured_fraction_full 0.727
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         23.349
_diffrn_reflns_theta_min         1.641
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.727
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1891
_reflns_number_total             4945
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         4945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2075
_refine_ls_R_factor_gt           0.0775
_refine_ls_restrained_S_all      0.839
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1789
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C27(H27A,H27B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26)
2.c Idealised Me refined as rotating group:
 C91(H91A,H91B,H91C)
2.d Idealised tetrahedral OH refined as rotating group:
 O90(H90)
;
_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
Mn1 Mn 1.18972(10) 0.20204(12) 0.41792(6) 0.0487(5) Uani 1 1 d . . . . .
Mn2 Mn 0.62139(10) 0.05475(13) 0.31453(7) 0.0644(6) Uani 1 1 d . . . . .
O1 O 1.4093(5) 0.2852(6) 0.3941(3) 0.111(3) Uani 1 1 d . . . . .
O2 O 1.2782(6) 0.1954(7) 0.5320(3) 0.117(3) Uani 1 1 d . . . . .
O3 O 1.2693(6) -0.0414(7) 0.4070(3) 0.095(3) Uani 1 1 d . . . . .
O4 O 0.5223(6) -0.1796(7) 0.2911(4) 0.142(4) Uani 1 1 d . . . . .
O5 O 0.3967(6) 0.1394(9) 0.2882(4) 0.137(4) Uani 1 1 d . . . . .
O6 O 0.5594(7) 0.0239(8) 0.4265(4) 0.116(3) Uani 1 1 d . . . . .
O7 O 1.0780(5) -0.0523(6) 0.2614(3) 0.0656(18) Uani 1 1 d . . . . .
O8 O 0.7803(5) -0.1766(6) 0.2986(3) 0.093(2) Uani 1 1 d . . . . .
O9 O 0.7806(4) 0.0059(5) 0.3319(2) 0.0580(18) Uani 1 1 d . . . . .
O10 O 0.7499(6) 0.3268(7) 0.4614(4) 0.109(3) Uani 1 1 d . . . . .
O11 O 1.0325(6) 0.1685(6) 0.5195(3) 0.080(2) Uani 1 1 d . . . . .
O12 O 1.0334(4) 0.1514(5) 0.4311(2) 0.0502(16) Uani 1 1 d . . . . .
N1 N 1.1247(5) 0.3687(7) 0.4186(3) 0.053(2) Uani 1 1 d . . . . .
N2 N 1.1231(5) 0.2154(6) 0.3410(3) 0.0434(18) Uani 1 1 d . . . . .
N3 N 1.0064(5) 0.0026(5) 0.3396(3) 0.0407(18) Uani 1 1 d . . . . .
H3 H 1.0024 0.0565 0.3637 0.049 Uiso 1 1 calc R . . . .
N4 N 0.6678(6) 0.0892(8) 0.2382(4) 0.065(2) Uani 1 1 d . . . . .
N5 N 0.6857(6) 0.2239(7) 0.3225(4) 0.057(2) Uani 1 1 d . . . . .
N6 N 0.8082(5) 0.1631(6) 0.4213(3) 0.056(2) Uani 1 1 d . . . . .
H6 H 0.8106 0.1243 0.3917 0.067 Uiso 1 1 calc R . . . .
C1 C 1.3223(7) 0.2515(8) 0.4030(4) 0.061(3) Uani 1 1 d . . . . .
C2 C 1.2388(7) 0.1984(10) 0.4884(5) 0.076(4) Uani 1 1 d . . . . .
C3 C 1.2368(7) 0.0504(10) 0.4116(4) 0.069(3) Uani 1 1 d . . . . .
C4 C 0.5676(8) -0.0927(11) 0.2997(5) 0.087(4) Uani 1 1 d . . . . .
C5 C 0.4864(8) 0.1135(10) 0.2975(5) 0.090(4) Uani 1 1 d . . . . .
C6 C 0.5861(8) 0.0344(11) 0.3838(5) 0.078(4) Uani 1 1 d . . . . .
C11 C 1.1314(7) 0.4501(8) 0.4578(4) 0.059(3) Uani 1 1 d . . . . .
H11 H 1.1760 0.4355 0.4889 0.071 Uiso 1 1 calc R . . . .
C12 C 1.0737(9) 0.5562(9) 0.4536(5) 0.070(3) Uani 1 1 d . . . . .
H12 H 1.0837 0.6128 0.4805 0.084 Uiso 1 1 calc R . . . .
C13 C 1.0036(9) 0.5766(9) 0.4106(6) 0.082(4) Uani 1 1 d . . . . .
H13 H 0.9610 0.6443 0.4095 0.099 Uiso 1 1 calc R . . . .
C14 C 0.9944(7) 0.4989(9) 0.3686(4) 0.060(3) Uani 1 1 d . . . . .
H14 H 0.9484 0.5134 0.3380 0.072 Uiso 1 1 calc R . . . .
C15 C 1.0585(6) 0.3948(8) 0.3739(4) 0.046(2) Uani 1 1 d . . . . .
C16 C 1.0643(7) 0.3081(9) 0.3311(4) 0.050(2) Uani 1 1 d . . . . .
H16 H 1.0269 0.3192 0.2977 0.060 Uiso 1 1 calc R . . . .
C17 C 1.1322(6) 0.1369(8) 0.2950(4) 0.052(3) Uani 1 1 d . . . . .
H17A H 1.2086 0.1193 0.2917 0.062 Uiso 1 1 calc R . . . .
H17B H 1.1055 0.1780 0.2625 0.062 Uiso 1 1 calc R . . . .
C18 C 1.0696(7) 0.0201(8) 0.2985(4) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.9434(6) -0.1073(7) 0.3443(4) 0.051(2) Uani 1 1 d . . . . .
H19A H 0.9455 -0.1309 0.3818 0.061 Uiso 1 1 calc R . . . .
H19B H 0.9768 -0.1695 0.3244 0.061 Uiso 1 1 calc R . . . .
C20 C 0.8252(7) -0.0924(9) 0.3227(4) 0.062(3) Uani 1 1 d . . . . .
C21 C 0.6518(8) 0.0233(10) 0.1944(6) 0.081(3) Uani 1 1 d . . . . .
H21 H 0.6192 -0.0501 0.1976 0.097 Uiso 1 1 calc R . . . .
C22 C 0.6812(10) 0.0583(13) 0.1437(6) 0.093(4) Uani 1 1 d . . . . .
H22 H 0.6674 0.0085 0.1143 0.112 Uiso 1 1 calc R . . . .
C23 C 0.7302(10) 0.1652(14) 0.1367(6) 0.103(4) Uani 1 1 d . . . . .
H23 H 0.7491 0.1906 0.1030 0.123 Uiso 1 1 calc R . . . .
C24 C 0.7500(10) 0.2338(12) 0.1830(7) 0.099(4) Uani 1 1 d . . . . .
H24 H 0.7838 0.3067 0.1805 0.118 Uiso 1 1 calc R . . . .
C25 C 0.7200(7) 0.1944(10) 0.2325(6) 0.072(3) Uani 1 1 d . . . . .
C26 C 0.7269(7) 0.2628(8) 0.2813(6) 0.068(3) Uani 1 1 d . . . . .
H26 H 0.7619 0.3356 0.2824 0.082 Uiso 1 1 calc R . . . .
C27 C 0.6868(7) 0.3036(8) 0.3697(4) 0.065(3) Uani 1 1 d . . . . .
H27A H 0.6121 0.3167 0.3782 0.078 Uiso 1 1 calc R . . . .
H27B H 0.7159 0.3790 0.3592 0.078 Uiso 1 1 calc R . . . .
C28 C 0.7511(8) 0.2631(9) 0.4207(5) 0.070(3) Uani 1 1 d . . . . .
C29 C 0.8671(7) 0.1163(8) 0.4698(4) 0.065(3) Uani 1 1 d . . . . .
H29A H 0.8619 0.0310 0.4692 0.078 Uiso 1 1 calc R . . . .
H29B H 0.8319 0.1441 0.5011 0.078 Uiso 1 1 calc R . . . .
C30 C 0.9858(8) 0.1506(7) 0.4758(5) 0.048(3) Uani 1 1 d . . . . .
O90 O 0.7265(11) 0.5886(9) 0.3366(6) 0.187(5) Uani 1 1 d . . . . .
H90 H 0.7512 0.6504 0.3254 0.281 Uiso 1 1 calc GR . . . .
C91 C 0.655(3) 0.612(2) 0.3717(11) 0.38(2) Uani 1 1 d . . . . .
H91A H 0.6144 0.6815 0.3604 0.567 Uiso 1 1 calc GR . . . .
H91B H 0.6919 0.6260 0.4064 0.567 Uiso 1 1 calc GR . . . .
H91C H 0.6059 0.5469 0.3738 0.567 Uiso 1 1 calc GR . . . .


_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
Mn1 O12 2.056(6) . ?
Mn1 N1 2.053(8) . ?
Mn1 N2 2.034(7) . ?
Mn1 C1 1.789(10) . ?
Mn1 C2 1.813(11) . ?
Mn1 C3 1.825(11) . ?
Mn2 O9 2.052(6) . ?
Mn2 N4 2.058(9) . ?
Mn2 N5 2.079(8) . ?
Mn2 C4 1.826(12) . ?
Mn2 C5 1.812(10) . ?
Mn2 C6 1.822(13) . ?
O1 C1 1.172(10) . ?
O2 C2 1.157(10) . ?
O3 C3 1.123(11) . ?
O4 C4 1.146(11) . ?
O5 C5 1.150(10) . ?
O6 C6 1.138(11) . ?
O7 C18 1.246(9) . ?
O8 C20 1.236(9) . ?
O9 C20 1.271(10) . ?
O10 C28 1.246(11) . ?
O11 C30 1.209(10) . ?
O12 C30 1.294(10) . ?
N1 C11 1.340(10) . ?
N1 C15 1.364(10) . ?
N2 C16 1.290(10) . ?
N2 C17 1.460(10) . ?
N3 H3 0.8600 . ?
N3 C18 1.343(10) . ?
N3 C19 1.477(9) . ?
N4 C21 1.325(12) . ?
N4 C25 1.367(12) . ?
N5 C26 1.255(11) . ?
N5 C27 1.479(11) . ?
N6 H6 0.8600 . ?
N6 C28 1.334(11) . ?
N6 C29 1.463(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.345(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.365(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.421(11) . ?
C15 C16 1.455(12) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.538(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.524(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(14) . ?
C25 C26 1.440(14) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.518(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.509(12) . ?
O90 H90 0.8200 . ?
O90 C91 1.312(19) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?

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
N1 Mn1 O12 83.5(2) . . ?
N2 Mn1 O12 81.4(2) . . ?
N2 Mn1 N1 78.9(3) . . ?
C1 Mn1 O12 176.4(3) . . ?
C1 Mn1 N1 94.3(3) . . ?
C1 Mn1 N2 95.4(3) . . ?
C1 Mn1 C2 87.8(4) . . ?
C1 Mn1 C3 88.7(4) . . ?
C2 Mn1 O12 95.3(4) . . ?
C2 Mn1 N1 96.7(4) . . ?
C2 Mn1 N2 174.7(4) . . ?
C2 Mn1 C3 88.6(5) . . ?
C3 Mn1 O12 93.3(3) . . ?
C3 Mn1 N1 174.0(4) . . ?
C3 Mn1 N2 95.6(4) . . ?
O9 Mn2 N4 85.5(3) . . ?
O9 Mn2 N5 83.0(2) . . ?
N4 Mn2 N5 77.6(4) . . ?
C4 Mn2 O9 97.0(4) . . ?
C4 Mn2 N4 96.2(5) . . ?
C4 Mn2 N5 173.8(5) . . ?
C5 Mn2 O9 173.8(4) . . ?
C5 Mn2 N4 91.4(4) . . ?
C5 Mn2 N5 91.1(4) . . ?
C5 Mn2 C4 88.6(5) . . ?
C5 Mn2 C6 89.5(5) . . ?
C6 Mn2 O9 93.1(4) . . ?
C6 Mn2 N4 175.6(5) . . ?
C6 Mn2 N5 98.1(5) . . ?
C6 Mn2 C4 88.1(5) . . ?
C20 O9 Mn2 128.1(5) . . ?
C30 O12 Mn1 128.6(6) . . ?
C11 N1 Mn1 129.5(7) . . ?
C11 N1 C15 116.5(8) . . ?
C15 N1 Mn1 113.8(6) . . ?
C16 N2 Mn1 115.0(6) . . ?
C16 N2 C17 114.9(8) . . ?
C17 N2 Mn1 130.0(6) . . ?
C18 N3 H3 119.3 . . ?
C18 N3 C19 121.3(7) . . ?
C19 N3 H3 119.3 . . ?
C21 N4 Mn2 128.1(8) . . ?
C21 N4 C25 116.8(10) . . ?
C25 N4 Mn2 115.2(9) . . ?
C26 N5 Mn2 114.8(7) . . ?
C26 N5 C27 116.8(9) . . ?
C27 N5 Mn2 128.4(7) . . ?
C28 N6 H6 118.4 . . ?
C28 N6 C29 123.2(8) . . ?
C29 N6 H6 118.4 . . ?
O1 C1 Mn1 178.7(9) . . ?
O2 C2 Mn1 174.6(9) . . ?
O3 C3 Mn1 177.4(10) . . ?
O4 C4 Mn2 172.1(10) . . ?
O5 C5 Mn2 172.8(11) . . ?
O6 C6 Mn2 176.9(11) . . ?
N1 C11 H11 118.9 . . ?
N1 C11 C12 122.2(9) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(9) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(10) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 121.6 . . ?
C13 C14 C15 116.7(10) . . ?
C15 C14 H14 121.6 . . ?
N1 C15 C14 123.5(8) . . ?
N1 C15 C16 113.2(8) . . ?
C14 C15 C16 123.3(9) . . ?
N2 C16 C15 117.9(8) . . ?
N2 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
N2 C17 H17A 108.6 . . ?
N2 C17 H17B 108.6 . . ?
N2 C17 C18 114.5(7) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
O7 C18 N3 123.3(8) . . ?
O7 C18 C17 117.2(9) . . ?
N3 C18 C17 119.4(8) . . ?
N3 C19 H19A 109.3 . . ?
N3 C19 H19B 109.3 . . ?
N3 C19 C20 111.8(6) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
O8 C20 O9 125.5(9) . . ?
O8 C20 C19 117.9(8) . . ?
O9 C20 C19 116.6(7) . . ?
N4 C21 H21 118.3 . . ?
N4 C21 C22 123.4(11) . . ?
C22 C21 H21 118.3 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(12) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 122.0 . . ?
C22 C23 C24 116.1(13) . . ?
C24 C23 H23 122.0 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(13) . . ?
C25 C24 H24 119.6 . . ?
N4 C25 C24 122.1(12) . . ?
N4 C25 C26 112.5(12) . . ?
C24 C25 C26 125.0(12) . . ?
N5 C26 C25 119.8(10) . . ?
N5 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N5 C27 H27A 108.1 . . ?
N5 C27 H27B 108.1 . . ?
N5 C27 C28 116.9(8) . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
O10 C28 N6 121.3(11) . . ?
O10 C28 C27 118.0(10) . . ?
N6 C28 C27 120.6(10) . . ?
N6 C29 H29A 108.7 . . ?
N6 C29 H29B 108.7 . . ?
N6 C29 C30 114.1(7) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
O11 C30 O12 123.9(9) . . ?
O11 C30 C29 121.8(9) . . ?
O12 C30 C29 114.2(9) . . ?
C91 O90 H90 109.5 . . ?
O90 C91 H91A 109.5 . . ?
O90 C91 H91B 109.5 . . ?
O90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?

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
Mn1 O12 C30 O11 -8.7(12) . . . . ?
Mn1 O12 C30 C29 175.6(5) . . . . ?
Mn1 N1 C11 C12 -174.0(7) . . . . ?
Mn1 N1 C15 C14 172.0(7) . . . . ?
Mn1 N1 C15 C16 -11.0(8) . . . . ?
Mn1 N2 C16 C15 4.1(9) . . . . ?
Mn1 N2 C17 C18 72.1(8) . . . . ?
Mn2 O9 C20 O8 3.7(15) . . . . ?
Mn2 O9 C20 C19 -175.1(6) . . . . ?
Mn2 N4 C21 C22 176.1(8) . . . . ?
Mn2 N4 C25 C24 -175.8(8) . . . . ?
Mn2 N4 C25 C26 -2.9(9) . . . . ?
Mn2 N5 C26 C25 4.4(11) . . . . ?
Mn2 N5 C27 C28 63.8(9) . . . . ?
N1 C11 C12 C13 4.0(15) . . . . ?
N1 C15 C16 N2 4.7(11) . . . . ?
N2 C17 C18 O7 -177.3(7) . . . . ?
N2 C17 C18 N3 5.1(11) . . . . ?
N3 C19 C20 O8 143.5(9) . . . . ?
N3 C19 C20 O9 -37.7(12) . . . . ?
N4 C21 C22 C23 0.5(17) . . . . ?
N4 C25 C26 N5 -1.1(12) . . . . ?
N5 C27 C28 O10 -177.5(8) . . . . ?
N5 C27 C28 N6 3.6(13) . . . . ?
N6 C29 C30 O11 145.7(8) . . . . ?
N6 C29 C30 O12 -38.5(11) . . . . ?
C11 N1 C15 C14 -3.1(12) . . . . ?
C11 N1 C15 C16 173.9(7) . . . . ?
C11 C12 C13 C14 -5.4(16) . . . . ?
C12 C13 C14 C15 2.6(15) . . . . ?
C13 C14 C15 N1 1.8(13) . . . . ?
C13 C14 C15 C16 -175.0(8) . . . . ?
C14 C15 C16 N2 -178.3(8) . . . . ?
C15 N1 C11 C12 0.2(13) . . . . ?
C16 N2 C17 C18 -108.5(8) . . . . ?
C17 N2 C16 C15 -175.4(6) . . . . ?
C18 N3 C19 C20 -98.1(9) . . . . ?
C19 N3 C18 O7 1.6(12) . . . . ?
C19 N3 C18 C17 179.0(6) . . . . ?
C21 N4 C25 C24 3.2(14) . . . . ?
C21 N4 C25 C26 176.1(8) . . . . ?
C21 C22 C23 C24 1.2(18) . . . . ?
C22 C23 C24 C25 -0.7(18) . . . . ?
C23 C24 C25 N4 -1.6(17) . . . . ?
C23 C24 C25 C26 -173.5(10) . . . . ?
C24 C25 C26 N5 171.6(10) . . . . ?
C25 N4 C21 C22 -2.7(15) . . . . ?
C26 N5 C27 C28 -117.5(9) . . . . ?
C27 N5 C26 C25 -174.5(8) . . . . ?
C28 N6 C29 C30 -94.9(10) . . . . ?
C29 N6 C28 O10 4.4(14) . . . . ?
C29 N6 C28 C27 -176.7(8) . . . . ?

_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 0.500 0.000 0.000 145.7 19.7 ?
2 0.500 0.500 0.500 145.7 19.7 ?

_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_C_4c_1_rg295am
_database_code_depnum_ccdc_archive 'CCDC 1056956'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_audit_creation_date             2015-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H34 Mo2 N6 O10, 2(C H4 O)'
_chemical_formula_sum            'C34 H42 Mo2 N6 O12'
_chemical_formula_weight         918.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.942(3)
_cell_length_b                   10.301(3)
_cell_length_c                   19.236(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.241(5)
_cell_angle_gamma                90
_cell_volume                     1969.5(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    696
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.499
_cell_measurement_theta_min      2.848
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.742882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.795
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8519
_diffrn_reflns_point_group_measured_fraction_full 0.795
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.267
_diffrn_reflns_theta_min         2.049
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1774
_reflns_number_total             2827
_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       'SAINT v6.02A (Bruker, 2001)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      0.880
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0587
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C17(H17A,H17B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C50(H50A,H50B,H50C)
2.d Idealised tetrahedral OH refined as rotating group:
 O50(H50)
;
_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
Mo1 Mo 0.69161(3) 0.50327(4) 0.14353(2) 0.03604(11) Uani 1 1 d . . . . .
N1 N 0.6297(3) 0.7107(3) 0.12649(15) 0.0363(8) Uani 1 1 d . . . . .
N2 N 0.8629(3) 0.6284(3) 0.18486(15) 0.0348(8) Uani 1 1 d . . . . .
N3 N 1.0583(3) 0.5003(3) 0.11135(14) 0.0437(7) Uani 1 1 d . . . . .
H3 H 0.9981 0.5520 0.0944 0.052 Uiso 1 1 calc R . . . .
C1 C 0.7740(4) 0.3321(4) 0.1394(2) 0.0515(12) Uani 1 1 d . . . . .
O1 O 0.8216(3) 0.2295(3) 0.13558(17) 0.0775(11) Uani 1 1 d . . . . .
C2 C 0.5518(4) 0.4086(4) 0.0909(2) 0.0501(12) Uani 1 1 d . . . . .
O2 O 0.4725(3) 0.3457(3) 0.06227(17) 0.0749(10) Uani 1 1 d . . . . .
C3 C 0.4992(4) 0.4998(5) 0.2085(2) 0.0624(12) Uani 1 1 d . . . . .
H3A H 0.4397 0.5740 0.2038 0.075 Uiso 1 1 calc R . . . .
H3B H 0.4522 0.4175 0.2111 0.075 Uiso 1 1 calc R . . . .
O3 O 1.1613(3) 0.4342(3) 0.20979(15) 0.0820(11) Uani 1 1 d . . . . .
C4 C 0.6111(5) 0.5149(5) 0.2518(2) 0.0565(12) Uani 1 1 d . . . . .
C5 C 0.6978(5) 0.4069(4) 0.2524(2) 0.0625(13) Uani 1 1 d . . . . .
H5A H 0.6561 0.3221 0.2561 0.075 Uiso 1 1 calc R . . . .
H5B H 0.7811 0.4152 0.2792 0.075 Uiso 1 1 calc R . . . .
C6 C 0.6413(5) 0.6342(4) 0.2947(2) 0.0757(16) Uani 1 1 d . . . . .
H6A H 0.7367 0.6409 0.3029 0.114 Uiso 1 1 calc GR . . . .
H6B H 0.5967 0.6279 0.3383 0.114 Uiso 1 1 calc GR . . . .
H6C H 0.6098 0.7099 0.2701 0.114 Uiso 1 1 calc GR . . . .
C11 C 0.5148(4) 0.7525(4) 0.0966(2) 0.0490(11) Uani 1 1 d . . . . .
H11 H 0.4463 0.6932 0.0872 0.059 Uiso 1 1 calc R . . . .
C12 C 0.4956(5) 0.8814(5) 0.0793(2) 0.0608(13) Uani 1 1 d . . . . .
H12 H 0.4149 0.9081 0.0587 0.073 Uiso 1 1 calc R . . . .
C13 C 0.5949(5) 0.9689(4) 0.0926(2) 0.0622(14) Uani 1 1 d . . . . .
H13 H 0.5832 1.0558 0.0808 0.075 Uiso 1 1 calc R . . . .
C14 C 0.7123(5) 0.9277(4) 0.1237(2) 0.0546(12) Uani 1 1 d . . . . .
H14 H 0.7808 0.9864 0.1340 0.066 Uiso 1 1 calc R . . . .
C15 C 0.7277(4) 0.7989(4) 0.13937(19) 0.0386(10) Uani 1 1 d . . . . .
C16 C 0.8492(4) 0.7495(4) 0.17221(19) 0.0397(10) Uani 1 1 d . . . . .
H16 H 0.9183 0.8066 0.1843 0.048 Uiso 1 1 calc R . . . .
C17 C 0.9868(4) 0.5862(4) 0.2206(2) 0.0495(11) Uani 1 1 d . . . . .
H17A H 0.9628 0.5420 0.2631 0.059 Uiso 1 1 calc R . . . .
H17B H 1.0382 0.6628 0.2338 0.059 Uiso 1 1 calc R . . . .
C18 C 1.0766(3) 0.4977(5) 0.17971(19) 0.0444(9) Uani 1 1 d . . . . .
C19 C 1.1334(4) 0.4213(4) 0.06335(19) 0.0436(10) Uani 1 1 d . . . . .
H19A H 1.0734 0.3579 0.0419 0.052 Uiso 1 1 calc R . . . .
H19B H 1.2031 0.3745 0.0890 0.052 Uiso 1 1 calc R . . . .
C20 C 1.1978(3) 0.5018(5) 0.00676(18) 0.0400(9) Uani 1 1 d . . . . .
O20 O 1.2099(2) 0.4390(2) -0.05026(13) 0.0363(6) Uani 1 1 d . . . . .
O21 O 1.2328(3) 0.6139(3) 0.01777(15) 0.0610(9) Uani 1 1 d . . . . .
C50 C 1.0966(6) 0.9003(6) 0.0528(3) 0.124(2) Uani 1 1 d . . . . .
H50A H 1.1616 0.9026 0.0166 0.186 Uiso 1 1 calc GR . . . .
H50B H 1.0920 0.9840 0.0746 0.186 Uiso 1 1 calc GR . . . .
H50C H 1.0100 0.8781 0.0332 0.186 Uiso 1 1 calc GR . . . .
O50 O 1.1339(4) 0.8096(4) 0.10100(19) 0.1000(12) Uani 1 1 d . . . . .
H50 H 1.1644 0.7458 0.0813 0.150 Uiso 1 1 calc GR . . . .


_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 N1 2.246(3) . ?
Mo1 N2 2.266(3) . ?
Mo1 C1 1.946(5) . ?
Mo1 C2 1.962(5) . ?
Mo1 C3 2.307(3) . ?
Mo1 C4 2.250(4) . ?
Mo1 C5 2.317(4) . ?
Mo1 O20 2.147(2) 3_765 ?
N1 C11 1.338(4) . ?
N1 C15 1.351(4) . ?
N2 C16 1.278(4) . ?
N2 C17 1.464(4) . ?
N3 H3 0.8600 . ?
N3 C18 1.324(4) . ?
N3 C19 1.450(4) . ?
C1 O1 1.161(4) . ?
C2 O2 1.151(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.384(6) . ?
O3 C18 1.204(4) . ?
C4 C5 1.408(6) . ?
C4 C6 1.507(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.357(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(5) . ?
C15 C16 1.443(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.509(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.521(5) . ?
C20 O20 1.281(4) . ?
C20 O21 1.223(5) . ?
O20 Mo1 2.147(2) 3_765 ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 O50 1.362(6) . ?
O50 H50 0.8200 . ?

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
N1 Mo1 N2 73.22(11) . . ?
N1 Mo1 C3 82.31(14) . . ?
N1 Mo1 C4 89.01(15) . . ?
N1 Mo1 C5 122.80(13) . . ?
N2 Mo1 C3 116.38(14) . . ?
N2 Mo1 C5 85.51(13) . . ?
C1 Mo1 N1 165.97(14) . . ?
C1 Mo1 N2 102.47(15) . . ?
C1 Mo1 C2 79.80(17) . . ?
C1 Mo1 C3 111.25(17) . . ?
C1 Mo1 C4 104.14(18) . . ?
C1 Mo1 C5 69.23(16) . . ?
C1 Mo1 O20 90.96(14) . 3_765 ?
C2 Mo1 N1 102.04(14) . . ?
C2 Mo1 N2 169.33(14) . . ?
C2 Mo1 C3 71.64(16) . . ?
C2 Mo1 C4 103.98(16) . . ?
C2 Mo1 C5 104.95(16) . . ?
C2 Mo1 O20 92.15(13) . 3_765 ?
C3 Mo1 C5 60.68(16) . . ?
C4 Mo1 N2 85.69(14) . . ?
C4 Mo1 C3 35.32(14) . . ?
C4 Mo1 C5 35.87(14) . . ?
O20 Mo1 N1 75.11(9) 3_765 . ?
O20 Mo1 N2 77.44(9) 3_765 . ?
O20 Mo1 C3 148.81(13) 3_765 . ?
O20 Mo1 C4 159.50(14) 3_765 . ?
O20 Mo1 C5 150.48(13) 3_765 . ?
C11 N1 Mo1 126.7(3) . . ?
C11 N1 C15 117.9(3) . . ?
C15 N1 Mo1 114.8(2) . . ?
C16 N2 Mo1 114.3(3) . . ?
C16 N2 C17 117.7(3) . . ?
C17 N2 Mo1 127.9(3) . . ?
C18 N3 H3 118.0 . . ?
C18 N3 C19 124.0(3) . . ?
C19 N3 H3 118.0 . . ?
O1 C1 Mo1 178.5(4) . . ?
O2 C2 Mo1 175.5(4) . . ?
Mo1 C3 H3A 116.6 . . ?
Mo1 C3 H3B 116.6 . . ?
H3A C3 H3B 113.6 . . ?
C4 C3 Mo1 70.1(2) . . ?
C4 C3 H3A 116.6 . . ?
C4 C3 H3B 116.6 . . ?
C3 C4 Mo1 74.6(2) . . ?
C3 C4 C5 113.6(4) . . ?
C3 C4 C6 124.7(5) . . ?
C5 C4 Mo1 74.6(2) . . ?
C5 C4 C6 121.7(4) . . ?
C6 C4 Mo1 118.6(3) . . ?
Mo1 C5 H5A 116.7 . . ?
Mo1 C5 H5B 116.7 . . ?
C4 C5 Mo1 69.5(2) . . ?
C4 C5 H5A 116.7 . . ?
C4 C5 H5B 116.7 . . ?
H5A C5 H5B 113.7 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C11 H11 119.2 . . ?
N1 C11 C12 121.7(4) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.1(4) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
N1 C15 C14 122.3(4) . . ?
N1 C15 C16 115.9(3) . . ?
C14 C15 C16 121.8(4) . . ?
N2 C16 C15 120.8(4) . . ?
N2 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
N2 C17 H17A 108.3 . . ?
N2 C17 H17B 108.3 . . ?
N2 C17 C18 115.8(3) . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
N3 C18 C17 115.8(4) . . ?
O3 C18 N3 124.6(4) . . ?
O3 C18 C17 119.5(3) . . ?
N3 C19 H19A 109.1 . . ?
N3 C19 H19B 109.1 . . ?
N3 C19 C20 112.4(3) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
O20 C20 C19 112.7(4) . . ?
O21 C20 C19 120.9(4) . . ?
O21 C20 O20 126.4(4) . . ?
C20 O20 Mo1 128.9(2) . 3_765 ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O50 C50 H50A 109.5 . . ?
O50 C50 H50B 109.5 . . ?
O50 C50 H50C 109.5 . . ?
C50 O50 H50 109.5 . . ?

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 N1 C11 C12 -170.1(3) . . . . ?
Mo1 N1 C15 C14 171.9(3) . . . . ?
Mo1 N1 C15 C16 -9.4(4) . . . . ?
Mo1 N2 C16 C15 4.9(4) . . . . ?
Mo1 N2 C17 C18 60.8(4) . . . . ?
Mo1 C3 C4 C5 -65.2(3) . . . . ?
Mo1 C3 C4 C6 114.5(4) . . . . ?
N1 C11 C12 C13 0.1(6) . . . . ?
N1 C15 C16 N2 3.1(5) . . . . ?
N2 C17 C18 N3 20.6(6) . . . . ?
N2 C17 C18 O3 -162.0(4) . . . . ?
N3 C19 C20 O20 -150.2(3) . . . . ?
N3 C19 C20 O21 30.0(5) . . . . ?
C3 C4 C5 Mo1 65.1(3) . . . . ?
C6 C4 C5 Mo1 -114.5(4) . . . . ?
C11 N1 C15 C14 0.7(5) . . . . ?
C11 N1 C15 C16 179.4(3) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
C13 C14 C15 N1 -1.3(6) . . . . ?
C13 C14 C15 C16 -179.9(3) . . . . ?
C14 C15 C16 N2 -178.2(4) . . . . ?
C15 N1 C11 C12 -0.1(5) . . . . ?
C16 N2 C17 C18 -116.1(4) . . . . ?
C17 N2 C16 C15 -177.8(3) . . . . ?
C18 N3 C19 C20 -126.7(4) . . . . ?
C19 N3 C18 O3 3.5(7) . . . . ?
C19 N3 C18 C17 -179.3(3) . . . . ?
C19 C20 O20 Mo1 -173.9(2) . . . 3_765 ?
O21 C20 O20 Mo1 5.8(5) . . . 3_765 ?

_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_C_4c_2_proofem
_database_code_depnum_ccdc_archive 'CCDC 1056957'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_audit_creation_date             2015-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H34 Mo2 N6 O10'
_chemical_formula_sum            'C32 H34 Mo2 N6 O10'
_chemical_formula_weight         854.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.364(3)
_cell_length_b                   15.562(3)
_cell_length_c                   21.783(4)
_cell_angle_alpha                75.094(4)
_cell_angle_beta                 79.901(4)
_cell_angle_gamma                67.876(4)
_cell_volume                     4342.2(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    858
_cell_measurement_temperature    296
_cell_measurement_theta_max      19.902
_cell_measurement_theta_min      2.669
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.760802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_av_unetI/netI     0.2271
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35342
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.435
_diffrn_reflns_theta_min         0.971
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5838
_reflns_number_total             15916
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       'SAINT v6.02A (Bruker, 2001)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.734
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         15916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      0.734
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1269
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C17(H17A,H17B), C19(H19A,H19B), C25(H25A,H25B),
 C27(H27A,H27B), C37(H37A,H37B), C39(H39A,H39B), C45(H45A,H45B), C47(H47A,H47B),
  C57(H57A,H57B), C59(H59A,H59B), C77(H77A,H77B), C79(H79A,H79B), C83(H83A,
 H83B), C85(H85A,H85B)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), N45(H45), N46(H46), C51(H51), C52(H52),
  C53(H53), C54(H54), C56(H56), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C48(H48A,H48B,H48C), C86(H86A,H86B,H86C)
;
_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
Mo1 Mo 0.58066(5) 0.75500(4) 0.11257(3) 0.03733(19) Uani 1 1 d . . . . .
Mo2 Mo 1.05915(5) 0.73909(5) 0.23235(3) 0.0477(2) Uani 1 1 d . . . . .
O1 O 0.5854(5) 0.5664(4) 0.0851(3) 0.094(2) Uani 1 1 d . . . . .
O2 O 0.7394(5) 0.7270(5) -0.0045(3) 0.089(2) Uani 1 1 d . . . . .
O3 O 1.0862(6) 0.5270(5) 0.2925(4) 0.130(3) Uani 1 1 d . . . . .
O4 O 1.2752(5) 0.6401(4) 0.1758(3) 0.100(2) Uani 1 1 d . . . . .
O5 O 0.7791(5) 0.9592(4) 0.0319(3) 0.089(2) Uani 1 1 d . . . . .
O6 O 0.7299(5) 0.6865(5) 0.3329(3) 0.093(2) Uani 1 1 d . . . . .
O20 O 0.9836(4) 0.7270(3) 0.1593(2) 0.0508(14) Uani 1 1 d . . . . .
O21 O 1.0724(4) 0.7567(4) 0.0657(3) 0.081(2) Uani 1 1 d . . . . .
O40 O 0.7058(3) 0.6861(3) 0.1702(2) 0.0397(12) Uani 1 1 d . . . . .
O41 O 0.7010(4) 0.5410(4) 0.2096(2) 0.0697(18) Uani 1 1 d . . . . .
N1 N 0.5020(4) 0.7579(4) 0.2115(3) 0.0387(15) Uani 1 1 d . . . . .
N2 N 0.6009(4) 0.8751(4) 0.1438(3) 0.0359(15) Uani 1 1 d . . . . .
N3 N 1.0287(5) 0.8815(4) 0.1684(3) 0.0437(16) Uani 1 1 d . . . . .
N4 N 0.8920(4) 0.8224(4) 0.2542(3) 0.0432(16) Uani 1 1 d . . . . .
N5 N 0.8060(4) 0.8157(5) 0.0967(3) 0.0459(16) Uani 1 1 d . . . . .
H5 H 0.7842 0.7836 0.1306 0.055 Uiso 1 1 calc R . . . .
N6 N 0.8420(4) 0.6653(4) 0.2491(3) 0.0446(16) Uani 1 1 d . . . . .
H6 H 0.8844 0.6863 0.2227 0.053 Uiso 1 1 calc R . . . .
C1 C 0.5838(6) 0.6353(6) 0.0988(4) 0.059(2) Uani 1 1 d . . . . .
C2 C 0.6771(6) 0.7383(6) 0.0401(4) 0.053(2) Uani 1 1 d . . . . .
C3 C 1.0746(6) 0.6071(7) 0.2709(4) 0.068(3) Uani 1 1 d . . . . .
C4 C 1.1899(7) 0.6797(6) 0.1967(4) 0.072(3) Uani 1 1 d . . . . .
C5 C 0.5152(6) 0.8682(5) 0.0245(4) 0.055(2) Uani 1 1 d . . . . .
H5A H 0.5310 0.9257 0.0153 0.066 Uiso 1 1 calc R . . . .
H5B H 0.5164 0.8454 -0.0132 0.066 Uiso 1 1 calc R . . . .
C6 C 0.4386(6) 0.8614(5) 0.0725(4) 0.054(2) Uani 1 1 d . . . . .
C7 C 0.4248(6) 0.7734(6) 0.0868(4) 0.063(2) Uani 1 1 d . . . . .
H7A H 0.4238 0.7479 0.0508 0.076 Uiso 1 1 calc R . . . .
H7B H 0.3757 0.7637 0.1220 0.076 Uiso 1 1 calc R . . . .
C8 C 0.3746(6) 0.9401(6) 0.1067(4) 0.078(3) Uani 1 1 d . . . . .
H8A H 0.3198 0.9827 0.0820 0.117 Uiso 1 1 calc GR . . . .
H8B H 0.4151 0.9741 0.1122 0.117 Uiso 1 1 calc GR . . . .
H8C H 0.3483 0.9135 0.1477 0.117 Uiso 1 1 calc GR . . . .
C11 C 0.4581(6) 0.6968(5) 0.2472(4) 0.056(2) Uani 1 1 d . . . . .
H11 H 0.4484 0.6545 0.2278 0.067 Uiso 1 1 calc R . . . .
C12 C 0.4272(6) 0.6936(6) 0.3103(4) 0.066(3) Uani 1 1 d . . . . .
H12 H 0.3987 0.6490 0.3333 0.079 Uiso 1 1 calc R . . . .
C13 C 0.4383(6) 0.7559(7) 0.3390(4) 0.072(3) Uani 1 1 d . . . . .
H13 H 0.4155 0.7564 0.3817 0.086 Uiso 1 1 calc R . . . .
C14 C 0.4838(6) 0.8184(6) 0.3044(4) 0.061(2) Uani 1 1 d . . . . .
H14 H 0.4923 0.8613 0.3239 0.073 Uiso 1 1 calc R . . . .
C15 C 0.5177(5) 0.8188(5) 0.2402(4) 0.0437(19) Uani 1 1 d . . . . .
C16 C 0.5669(5) 0.8818(5) 0.2017(4) 0.0421(19) Uani 1 1 d . . . . .
H16 H 0.5743 0.9277 0.2186 0.050 Uiso 1 1 calc R . . . .
C17 C 0.6450(6) 0.9442(5) 0.1076(4) 0.051(2) Uani 1 1 d . . . . .
H17A H 0.6471 0.9822 0.1360 0.061 Uiso 1 1 calc R . . . .
H17B H 0.6007 0.9863 0.0752 0.061 Uiso 1 1 calc R . . . .
C18 C 0.7484(7) 0.9063(6) 0.0758(4) 0.049(2) Uani 1 1 d . . . . .
C19 C 0.9029(6) 0.7692(6) 0.0650(4) 0.060(2) Uani 1 1 d . . . . .
H19A H 0.9086 0.8080 0.0228 0.072 Uiso 1 1 calc R . . . .
H19B H 0.9034 0.7092 0.0594 0.072 Uiso 1 1 calc R . . . .
C20 C 0.9961(6) 0.7499(5) 0.0978(4) 0.045(2) Uani 1 1 d . . . . .
C25 C 1.0679(7) 0.7123(7) 0.3415(4) 0.090(3) Uani 1 1 d . . . . .
H25A H 1.0053 0.7181 0.3683 0.108 Uiso 1 1 calc R . . . .
H25B H 1.1257 0.6603 0.3593 0.108 Uiso 1 1 calc R . . . .
C26 C 1.0840(7) 0.7983(8) 0.3092(4) 0.070(3) Uani 1 1 d . . . . .
C27 C 1.1754(7) 0.7789(6) 0.2693(5) 0.085(3) Uani 1 1 d . . . . .
H27A H 1.2333 0.7268 0.2870 0.102 Uiso 1 1 calc R . . . .
H27B H 1.1917 0.8332 0.2436 0.102 Uiso 1 1 calc R . . . .
C28 C 1.0174(7) 0.8956(7) 0.3196(4) 0.095(3) Uani 1 1 d . . . . .
H28A H 1.0408 0.9100 0.3531 0.143 Uiso 1 1 calc GR . . . .
H28B H 0.9493 0.8972 0.3313 0.143 Uiso 1 1 calc GR . . . .
H28C H 1.0198 0.9417 0.2809 0.143 Uiso 1 1 calc GR . . . .
C31 C 1.0938(6) 0.9113(6) 0.1225(4) 0.059(2) Uani 1 1 d . . . . .
H31 H 1.1615 0.8731 0.1208 0.070 Uiso 1 1 calc R . . . .
C32 C 1.0643(8) 0.9938(7) 0.0795(4) 0.072(3) Uani 1 1 d . . . . .
H32 H 1.1125 1.0120 0.0503 0.087 Uiso 1 1 calc R . . . .
C33 C 0.9662(8) 1.0508(6) 0.0778(4) 0.074(3) Uani 1 1 d . . . . .
H33 H 0.9458 1.1071 0.0475 0.088 Uiso 1 1 calc R . . . .
C34 C 0.8975(7) 1.0214(5) 0.1231(4) 0.058(2) Uani 1 1 d . . . . .
H34 H 0.8292 1.0581 0.1238 0.070 Uiso 1 1 calc R . . . .
C35 C 0.9308(6) 0.9378(5) 0.1670(3) 0.0402(19) Uani 1 1 d . . . . .
C36 C 0.8620(5) 0.9027(5) 0.2157(3) 0.044(2) Uani 1 1 d . . . . .
H36 H 0.7940 0.9401 0.2187 0.052 Uiso 1 1 calc R . . . .
C37 C 0.8173(5) 0.7943(5) 0.3016(3) 0.053(2) Uani 1 1 d . . . . .
H37A H 0.7552 0.8487 0.3003 0.063 Uiso 1 1 calc R . . . .
H37B H 0.8409 0.7802 0.3434 0.063 Uiso 1 1 calc R . . . .
C38 C 0.7919(6) 0.7102(6) 0.2959(4) 0.055(2) Uani 1 1 d . . . . .
C39 C 0.8268(6) 0.5834(5) 0.2417(4) 0.055(2) Uani 1 1 d . . . . .
H39A H 0.8183 0.5452 0.2837 0.066 Uiso 1 1 calc R . . . .
H39B H 0.8872 0.5460 0.2196 0.066 Uiso 1 1 calc R . . . .
C40 C 0.7364(5) 0.6030(6) 0.2054(3) 0.0400(19) Uani 1 1 d . . . . .
Mo41 Mo 0.54315(5) 0.72433(5) 0.80462(3) 0.0472(2) Uani 1 1 d . . . . .
Mo42 Mo 0.18125(5) 0.79234(5) 0.55539(3) 0.0494(2) Uani 1 1 d . . . . .
O0AA O 0.6978(6) 0.7468(6) 0.6872(4) 0.130(3) Uani 1 1 d . . . . .
O42 O 0.5761(5) 0.8990(4) 0.8253(4) 0.109(3) Uani 1 1 d . . . . .
O43 O 0.2113(5) 0.8788(5) 0.4114(3) 0.109(3) Uani 1 1 d . . . . .
O44 O 0.1222(6) 1.0045(4) 0.5587(3) 0.115(3) Uani 1 1 d . . . . .
O45 O 0.5762(5) 0.5375(4) 0.6358(2) 0.0817(19) Uani 1 1 d . . . . .
O46 O 0.1556(5) 0.8615(5) 0.7718(3) 0.105(2) Uani 1 1 d . . . . .
O60 O 0.3306(4) 0.7735(3) 0.5749(2) 0.0454(13) Uani 1 1 d . . . . .
O61 O 0.4356(4) 0.7405(4) 0.4902(3) 0.085(2) Uani 1 1 d . . . . .
O80 O 0.4262(4) 0.8081(3) 0.7432(2) 0.0516(14) Uani 1 1 d . . . . .
O81 O 0.3704(4) 0.9537(3) 0.7635(3) 0.0709(18) Uani 1 1 d . . . . .
N41 N 0.4089(5) 0.7253(4) 0.8734(3) 0.0527(18) Uani 1 1 d . . . . .
N42 N 0.4864(5) 0.6172(4) 0.7843(3) 0.0391(16) Uani 1 1 d . . . . .
N43 N 0.2621(4) 0.6410(4) 0.5533(3) 0.0454(16) Uani 1 1 d . . . . .
N44 N 0.1961(5) 0.7148(5) 0.6581(3) 0.0478(17) Uani 1 1 d . . . . .
N45 N 0.4952(4) 0.6877(4) 0.6491(3) 0.0530(18) Uani 1 1 d . . . . .
H45 H 0.4639 0.7234 0.6759 0.064 Uiso 1 1 calc R . . . .
N46 N 0.2594(5) 0.8500(4) 0.6832(3) 0.0585(19) Uani 1 1 d . . . . .
H46 H 0.2849 0.8203 0.6525 0.070 Uiso 1 1 calc R . . . .
C41 C 0.6385(8) 0.7361(7) 0.7329(5) 0.082(3) Uani 1 1 d . . . . .
C42 C 0.5632(7) 0.8341(7) 0.8168(5) 0.091(3) Uani 1 1 d . . . . .
C43 C 0.1982(7) 0.8456(6) 0.4672(5) 0.071(3) Uani 1 1 d . . . . .
C44 C 0.1418(7) 0.9238(7) 0.5592(4) 0.087(3) Uani 1 1 d . . . . .
C45 C 0.6214(6) 0.6885(6) 0.8973(4) 0.077(3) Uani 1 1 d . . . . .
H45A H 0.6802 0.7066 0.8936 0.093 Uiso 1 1 calc R . . . .
H45B H 0.5775 0.6992 0.9360 0.093 Uiso 1 1 calc R . . . .
C46 C 0.6363(6) 0.6058(7) 0.8780(4) 0.067(3) Uani 1 1 d . . . . .
C47 C 0.6915(6) 0.5994(5) 0.8187(4) 0.063(2) Uani 1 1 d . . . . .
H47A H 0.6989 0.5451 0.8017 0.076 Uiso 1 1 calc R . . . .
H47B H 0.7524 0.6149 0.8119 0.076 Uiso 1 1 calc R . . . .
C48 C 0.5962(7) 0.5309(6) 0.9152(4) 0.085(3) Uani 1 1 d . . . . .
H48A H 0.5893 0.4959 0.8869 0.128 Uiso 1 1 calc GR . . . .
H48B H 0.5315 0.5598 0.9365 0.128 Uiso 1 1 calc GR . . . .
H48C H 0.6418 0.4887 0.9463 0.128 Uiso 1 1 calc GR . . . .
C51 C 0.3678(6) 0.7782(6) 0.9176(4) 0.064(3) Uani 1 1 d . . . . .
H51 H 0.3970 0.8205 0.9216 0.076 Uiso 1 1 calc R . . . .
C52 C 0.2802(8) 0.7716(7) 0.9591(4) 0.091(4) Uani 1 1 d . . . . .
H52 H 0.2544 0.8069 0.9907 0.109 Uiso 1 1 calc R . . . .
C53 C 0.2361(8) 0.7125(7) 0.9511(5) 0.095(4) Uani 1 1 d . . . . .
H53 H 0.1793 0.7067 0.9774 0.114 Uiso 1 1 calc R . . . .
C54 C 0.2744(7) 0.6628(6) 0.9054(4) 0.073(3) Uani 1 1 d . . . . .
H54 H 0.2436 0.6226 0.9000 0.088 Uiso 1 1 calc R . . . .
C55 C 0.3588(6) 0.6697(5) 0.8658(4) 0.049(2) Uani 1 1 d . . . . .
C56 C 0.4074(6) 0.6152(5) 0.8155(4) 0.048(2) Uani 1 1 d . . . . .
H56 H 0.3763 0.5773 0.8071 0.057 Uiso 1 1 calc R . . . .
C57 C 0.5278(6) 0.5533(5) 0.7404(3) 0.056(2) Uani 1 1 d . . . . .
H57A H 0.4884 0.5123 0.7485 0.067 Uiso 1 1 calc R . . . .
H57B H 0.5957 0.5134 0.7511 0.067 Uiso 1 1 calc R . . . .
C58 C 0.5331(6) 0.5939(6) 0.6706(4) 0.049(2) Uani 1 1 d . . . . .
C59 C 0.5048(6) 0.7315(5) 0.5821(3) 0.052(2) Uani 1 1 d . . . . .
H59A H 0.5660 0.6916 0.5622 0.063 Uiso 1 1 calc R . . . .
H59B H 0.5124 0.7920 0.5787 0.063 Uiso 1 1 calc R . . . .
C60 C 0.4178(7) 0.7480(5) 0.5456(4) 0.047(2) Uani 1 1 d . . . . .
C71 C 0.2998(6) 0.6024(6) 0.5011(4) 0.058(2) Uani 1 1 d . . . . .
H71 H 0.2830 0.6405 0.4612 0.069 Uiso 1 1 calc R . . . .
C72 C 0.3621(7) 0.5086(7) 0.5047(4) 0.071(3) Uani 1 1 d . . . . .
H72 H 0.3855 0.4849 0.4676 0.085 Uiso 1 1 calc R . . . .
C73 C 0.3888(7) 0.4521(6) 0.5611(5) 0.075(3) Uani 1 1 d . . . . .
H73 H 0.4299 0.3889 0.5639 0.090 Uiso 1 1 calc R . . . .
C74 C 0.3540(6) 0.4896(6) 0.6148(4) 0.056(2) Uani 1 1 d . . . . .
H74 H 0.3731 0.4521 0.6545 0.068 Uiso 1 1 calc R . . . .
C75 C 0.2909(6) 0.5827(5) 0.6098(4) 0.045(2) Uani 1 1 d . . . . .
C76 C 0.2518(6) 0.6272(6) 0.6652(3) 0.048(2) Uani 1 1 d . . . . .
H76 H 0.2675 0.5914 0.7057 0.058 Uiso 1 1 calc R . . . .
C77 C 0.1563(6) 0.7502(6) 0.7166(3) 0.062(2) Uani 1 1 d . . . . .
H77A H 0.1746 0.6971 0.7526 0.074 Uiso 1 1 calc R . . . .
H77B H 0.0833 0.7755 0.7179 0.074 Uiso 1 1 calc R . . . .
C78 C 0.1917(7) 0.8254(6) 0.7250(4) 0.060(3) Uani 1 1 d . . . . .
C79 C 0.2930(6) 0.9250(5) 0.6867(4) 0.065(3) Uani 1 1 d . . . . .
H79A H 0.2349 0.9780 0.6974 0.078 Uiso 1 1 calc R . . . .
H79B H 0.3234 0.9468 0.6452 0.078 Uiso 1 1 calc R . . . .
C80 C 0.3688(6) 0.8942(5) 0.7359(3) 0.046(2) Uani 1 1 d . . . . .
C83 C 0.0667(7) 0.7758(7) 0.5012(5) 0.087(3) Uani 1 1 d . . . . .
H83A H 0.0290 0.8319 0.4719 0.105 Uiso 1 1 calc R . . . .
H83B H 0.0877 0.7178 0.4854 0.105 Uiso 1 1 calc R . . . .
C84 C 0.0330(7) 0.7698(9) 0.5667(5) 0.089(3) Uani 1 1 d . . . . .
C85 C 0.0149(7) 0.8542(8) 0.5844(5) 0.107(4) Uani 1 1 d . . . . .
H85A H -0.0040 0.8550 0.6293 0.129 Uiso 1 1 calc R . . . .
H85B H -0.0234 0.9117 0.5564 0.129 Uiso 1 1 calc R . . . .
C86 C 0.0208(7) 0.6807(8) 0.6107(5) 0.116(4) Uani 1 1 d . . . . .
H86A H 0.0097 0.6880 0.6541 0.174 Uiso 1 1 calc GR . . . .
H86B H 0.0808 0.6272 0.6058 0.174 Uiso 1 1 calc GR . . . .
H86C H -0.0359 0.6707 0.6000 0.174 Uiso 1 1 calc GR . . . .


_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 O40 2.146(4) . ?
Mo1 N1 2.253(6) . ?
Mo1 N2 2.274(5) . ?
Mo1 C1 1.945(8) . ?
Mo1 C2 1.912(9) . ?
Mo1 C5 2.305(7) . ?
Mo1 C6 2.236(8) . ?
Mo1 C7 2.299(7) . ?
Mo2 O20 2.158(5) . ?
Mo2 N3 2.222(6) . ?
Mo2 N4 2.290(6) . ?
Mo2 C3 1.951(10) . ?
Mo2 C4 1.881(10) . ?
Mo2 C25 2.323(8) . ?
Mo2 C26 2.244(9) . ?
Mo2 C27 2.308(7) . ?
O1 C1 1.176(8) . ?
O2 C2 1.198(8) . ?
O3 C3 1.172(9) . ?
O4 C4 1.211(9) . ?
O5 C18 1.228(8) . ?
O6 C38 1.192(8) . ?
O20 C20 1.294(8) . ?
O21 C20 1.217(8) . ?
O40 C40 1.278(8) . ?
O41 C40 1.227(7) . ?
N1 C11 1.344(8) . ?
N1 C15 1.361(8) . ?
N2 C16 1.285(8) . ?
N2 C17 1.444(8) . ?
N3 C31 1.359(9) . ?
N3 C35 1.349(8) . ?
N4 C36 1.278(8) . ?
N4 C37 1.464(8) . ?
N5 H5 0.8600 . ?
N5 C18 1.343(9) . ?
N5 C19 1.449(8) . ?
N6 H6 0.8600 . ?
N6 C38 1.332(9) . ?
N6 C39 1.424(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.393(10) . ?
C6 C7 1.406(9) . ?
C6 C8 1.510(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.362(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.351(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(9) . ?
C15 C16 1.435(9) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.491(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.520(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.426(11) . ?
C26 C27 1.418(11) . ?
C26 C28 1.505(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.348(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.354(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(9) . ?
C35 C36 1.463(9) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.523(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.530(9) . ?
Mo41 O80 2.134(5) . ?
Mo41 N41 2.222(6) . ?
Mo41 N42 2.274(5) . ?
Mo41 C41 1.908(11) . ?
Mo41 C42 1.924(9) . ?
Mo41 C45 2.324(7) . ?
Mo41 C46 2.264(9) . ?
Mo41 C47 2.283(7) . ?
Mo42 O60 2.157(5) . ?
Mo42 N43 2.207(6) . ?
Mo42 N44 2.257(6) . ?
Mo42 C43 1.899(10) . ?
Mo42 C44 1.926(10) . ?
Mo42 C83 2.306(8) . ?
Mo42 C84 2.248(10) . ?
Mo42 C85 2.256(9) . ?
O0AA C41 1.211(10) . ?
O42 C42 1.157(8) . ?
O43 C43 1.204(9) . ?
O44 C44 1.177(9) . ?
O45 C58 1.224(7) . ?
O46 C78 1.230(8) . ?
O60 C60 1.269(8) . ?
O61 C60 1.214(8) . ?
O80 C80 1.266(8) . ?
O81 C80 1.236(7) . ?
N41 C51 1.340(8) . ?
N41 C55 1.370(8) . ?
N42 C56 1.224(8) . ?
N42 C57 1.448(8) . ?
N43 C71 1.357(8) . ?
N43 C75 1.352(8) . ?
N44 C76 1.280(8) . ?
N44 C77 1.457(8) . ?
N45 H45 0.8600 . ?
N45 C58 1.337(8) . ?
N45 C59 1.449(8) . ?
N46 H46 0.8600 . ?
N46 C78 1.308(9) . ?
N46 C79 1.445(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.386(10) . ?
C46 C47 1.398(10) . ?
C46 C48 1.483(11) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C52 1.436(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.356(13) . ?
C53 H53 0.9300 . ?
C53 C54 1.332(11) . ?
C54 H54 0.9300 . ?
C54 C55 1.382(10) . ?
C55 C56 1.473(10) . ?
C56 H56 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.489(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.505(9) . ?
C71 H71 0.9300 . ?
C71 C72 1.385(10) . ?
C72 H72 0.9300 . ?
C72 C73 1.336(11) . ?
C73 H73 0.9300 . ?
C73 C74 1.373(10) . ?
C74 H74 0.9300 . ?
C74 C75 1.378(9) . ?
C75 C76 1.465(9) . ?
C76 H76 0.9300 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.500(10) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.521(9) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.415(12) . ?
C84 C85 1.383(12) . ?
C84 C86 1.520(13) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?

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
O40 Mo1 N1 78.50(18) . . ?
O40 Mo1 N2 75.56(17) . . ?
O40 Mo1 C5 146.6(2) . . ?
O40 Mo1 C6 161.1(2) . . ?
O40 Mo1 C7 152.2(2) . . ?
N1 Mo1 N2 73.5(2) . . ?
N1 Mo1 C5 122.3(2) . . ?
N1 Mo1 C7 83.5(2) . . ?
N2 Mo1 C5 85.4(2) . . ?
N2 Mo1 C7 119.3(2) . . ?
C1 Mo1 O40 92.5(3) . . ?
C1 Mo1 N1 102.5(3) . . ?
C1 Mo1 N2 167.9(3) . . ?
C1 Mo1 C5 106.0(3) . . ?
C1 Mo1 C6 104.2(3) . . ?
C1 Mo1 C7 70.8(3) . . ?
C2 Mo1 O40 87.1(3) . . ?
C2 Mo1 N1 165.6(3) . . ?
C2 Mo1 N2 102.4(3) . . ?
C2 Mo1 C1 78.6(3) . . ?
C2 Mo1 C5 70.3(3) . . ?
C2 Mo1 C6 104.6(3) . . ?
C2 Mo1 C7 110.1(3) . . ?
C6 Mo1 N1 89.2(3) . . ?
C6 Mo1 N2 87.3(2) . . ?
C6 Mo1 C5 35.7(2) . . ?
C6 Mo1 C7 36.1(2) . . ?
C7 Mo1 C5 61.2(3) . . ?
O20 Mo2 N3 78.64(19) . . ?
O20 Mo2 N4 75.13(18) . . ?
O20 Mo2 C25 145.1(3) . . ?
O20 Mo2 C26 158.5(3) . . ?
O20 Mo2 C27 154.4(3) . . ?
N3 Mo2 N4 74.0(2) . . ?
N3 Mo2 C25 123.2(3) . . ?
N3 Mo2 C26 88.7(3) . . ?
N3 Mo2 C27 83.5(3) . . ?
N4 Mo2 C25 84.8(3) . . ?
N4 Mo2 C27 117.3(3) . . ?
C3 Mo2 O20 87.1(3) . . ?
C3 Mo2 N3 165.5(3) . . ?
C3 Mo2 N4 104.8(3) . . ?
C3 Mo2 C25 70.5(3) . . ?
C3 Mo2 C26 105.6(4) . . ?
C3 Mo2 C27 109.2(3) . . ?
C4 Mo2 O20 94.9(3) . . ?
C4 Mo2 N3 97.9(3) . . ?
C4 Mo2 N4 168.1(3) . . ?
C4 Mo2 C3 80.8(3) . . ?
C4 Mo2 C25 107.0(4) . . ?
C4 Mo2 C26 104.2(4) . . ?
C4 Mo2 C27 69.5(4) . . ?
C26 Mo2 N4 84.7(3) . . ?
C26 Mo2 C25 36.3(3) . . ?
C26 Mo2 C27 36.3(3) . . ?
C27 Mo2 C25 60.5(3) . . ?
C20 O20 Mo2 131.1(5) . . ?
C40 O40 Mo1 130.8(4) . . ?
C11 N1 Mo1 127.1(5) . . ?
C11 N1 C15 118.2(7) . . ?
C15 N1 Mo1 113.7(5) . . ?
C16 N2 Mo1 114.5(4) . . ?
C16 N2 C17 116.5(6) . . ?
C17 N2 Mo1 129.0(4) . . ?
C31 N3 Mo2 127.2(6) . . ?
C35 N3 Mo2 115.6(5) . . ?
C35 N3 C31 116.0(7) . . ?
C36 N4 Mo2 112.2(5) . . ?
C36 N4 C37 118.0(7) . . ?
C37 N4 Mo2 129.7(5) . . ?
C18 N5 H5 118.3 . . ?
C18 N5 C19 123.3(7) . . ?
C19 N5 H5 118.3 . . ?
C38 N6 H6 119.2 . . ?
C38 N6 C39 121.5(6) . . ?
C39 N6 H6 119.2 . . ?
O1 C1 Mo1 174.4(7) . . ?
O2 C2 Mo1 178.4(7) . . ?
O3 C3 Mo2 177.9(9) . . ?
O4 C4 Mo2 177.7(9) . . ?
Mo1 C5 H5A 116.7 . . ?
Mo1 C5 H5B 116.7 . . ?
H5A C5 H5B 113.7 . . ?
C6 C5 Mo1 69.5(4) . . ?
C6 C5 H5A 116.7 . . ?
C6 C5 H5B 116.7 . . ?
C5 C6 Mo1 74.8(5) . . ?
C5 C6 C7 113.7(7) . . ?
C5 C6 C8 124.4(7) . . ?
C7 C6 Mo1 74.4(4) . . ?
C7 C6 C8 121.9(8) . . ?
C8 C6 Mo1 119.4(5) . . ?
Mo1 C7 H7A 116.7 . . ?
Mo1 C7 H7B 116.7 . . ?
C6 C7 Mo1 69.5(4) . . ?
C6 C7 H7A 116.7 . . ?
C6 C7 H7B 116.7 . . ?
H7A C7 H7B 113.7 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C11 H11 118.3 . . ?
N1 C11 C12 123.4(8) . . ?
C12 C11 H11 118.3 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(8) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.9(8) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(8) . . ?
C15 C14 H14 119.5 . . ?
N1 C15 C14 119.2(7) . . ?
N1 C15 C16 117.3(7) . . ?
C14 C15 C16 123.5(7) . . ?
N2 C16 C15 120.2(6) . . ?
N2 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N2 C17 H17A 108.2 . . ?
N2 C17 H17B 108.2 . . ?
N2 C17 C18 116.5(6) . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
O5 C18 N5 121.8(9) . . ?
O5 C18 C17 119.1(8) . . ?
N5 C18 C17 119.0(7) . . ?
N5 C19 H19A 108.0 . . ?
N5 C19 H19B 108.0 . . ?
N5 C19 C20 117.0(6) . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 H19A 108.0 . . ?
C20 C19 H19B 108.0 . . ?
O20 C20 C19 113.6(7) . . ?
O21 C20 O20 126.9(8) . . ?
O21 C20 C19 119.5(8) . . ?
Mo2 C25 H25A 116.8 . . ?
Mo2 C25 H25B 116.8 . . ?
H25A C25 H25B 113.8 . . ?
C26 C25 Mo2 68.8(5) . . ?
C26 C25 H25A 116.8 . . ?
C26 C25 H25B 116.8 . . ?
C25 C26 Mo2 74.9(5) . . ?
C25 C26 C28 125.0(9) . . ?
C27 C26 Mo2 74.3(5) . . ?
C27 C26 C25 110.4(9) . . ?
C27 C26 C28 124.6(9) . . ?
C28 C26 Mo2 121.1(6) . . ?
Mo2 C27 H27A 116.7 . . ?
Mo2 C27 H27B 116.7 . . ?
C26 C27 Mo2 69.4(5) . . ?
C26 C27 H27A 116.7 . . ?
C26 C27 H27B 116.7 . . ?
H27A C27 H27B 113.7 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C31 H31 118.6 . . ?
C32 C31 N3 122.8(8) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(9) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 121.5 . . ?
C32 C33 C34 117.0(9) . . ?
C34 C33 H33 121.5 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(8) . . ?
C35 C34 H34 120.2 . . ?
N3 C35 C34 122.9(7) . . ?
N3 C35 C36 114.9(7) . . ?
C34 C35 C36 122.2(8) . . ?
N4 C36 C35 122.3(7) . . ?
N4 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
N4 C37 H37A 107.8 . . ?
N4 C37 H37B 107.8 . . ?
N4 C37 C38 118.0(6) . . ?
H37A C37 H37B 107.1 . . ?
C38 C37 H37A 107.8 . . ?
C38 C37 H37B 107.8 . . ?
O6 C38 N6 122.7(8) . . ?
O6 C38 C37 119.8(8) . . ?
N6 C38 C37 117.5(7) . . ?
N6 C39 H39A 108.4 . . ?
N6 C39 H39B 108.4 . . ?
N6 C39 C40 115.3(6) . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
O40 C40 C39 114.1(6) . . ?
O41 C40 O40 125.2(7) . . ?
O41 C40 C39 120.7(7) . . ?
O80 Mo41 N41 80.2(2) . . ?
O80 Mo41 N42 75.83(19) . . ?
O80 Mo41 C45 152.6(2) . . ?
O80 Mo41 C46 161.6(3) . . ?
O80 Mo41 C47 146.6(2) . . ?
N41 Mo41 N42 74.2(2) . . ?
N41 Mo41 C45 82.6(3) . . ?
N41 Mo41 C46 87.2(3) . . ?
N41 Mo41 C47 120.1(3) . . ?
N42 Mo41 C45 119.4(3) . . ?
N42 Mo41 C47 84.4(2) . . ?
C41 Mo41 O80 88.0(3) . . ?
C41 Mo41 N41 168.2(3) . . ?
C41 Mo41 N42 101.7(3) . . ?
C41 Mo41 C42 82.1(4) . . ?
C41 Mo41 C45 108.9(4) . . ?
C41 Mo41 C46 103.8(4) . . ?
C41 Mo41 C47 69.7(4) . . ?
C42 Mo41 O80 92.7(3) . . ?
C42 Mo41 N41 99.8(3) . . ?
C42 Mo41 N42 167.7(3) . . ?
C42 Mo41 C45 69.4(4) . . ?
C42 Mo41 C46 102.8(4) . . ?
C42 Mo41 C47 107.9(3) . . ?
C46 Mo41 N42 87.8(3) . . ?
C46 Mo41 C45 35.1(2) . . ?
C46 Mo41 C47 35.8(3) . . ?
C47 Mo41 C45 60.8(3) . . ?
O60 Mo42 N43 78.51(19) . . ?
O60 Mo42 N44 74.25(19) . . ?
O60 Mo42 C83 154.4(3) . . ?
O60 Mo42 C84 159.2(3) . . ?
O60 Mo42 C85 144.9(3) . . ?
N43 Mo42 N44 73.9(2) . . ?
N43 Mo42 C83 83.4(3) . . ?
N43 Mo42 C84 90.0(3) . . ?
N43 Mo42 C85 123.9(3) . . ?
N44 Mo42 C83 117.8(3) . . ?
C43 Mo42 O60 95.1(3) . . ?
C43 Mo42 N43 99.3(3) . . ?
C43 Mo42 N44 168.1(3) . . ?
C43 Mo42 C44 80.4(4) . . ?
C43 Mo42 C83 70.0(4) . . ?
C43 Mo42 C84 103.9(4) . . ?
C43 Mo42 C85 105.8(4) . . ?
C44 Mo42 O60 88.1(3) . . ?
C44 Mo42 N43 166.5(3) . . ?
C44 Mo42 N44 104.0(3) . . ?
C44 Mo42 C83 108.9(4) . . ?
C44 Mo42 C84 103.2(4) . . ?
C44 Mo42 C85 68.6(4) . . ?
C84 Mo42 N44 86.0(3) . . ?
C84 Mo42 C83 36.2(3) . . ?
C84 Mo42 C85 35.8(3) . . ?
C85 Mo42 N44 86.0(3) . . ?
C85 Mo42 C83 60.6(3) . . ?
C60 O60 Mo42 134.9(5) . . ?
C80 O80 Mo41 132.3(4) . . ?
C51 N41 Mo41 128.0(6) . . ?
C51 N41 C55 116.9(7) . . ?
C55 N41 Mo41 114.9(5) . . ?
C56 N42 Mo41 113.3(5) . . ?
C56 N42 C57 116.2(6) . . ?
C57 N42 Mo41 130.5(5) . . ?
C71 N43 Mo42 127.2(5) . . ?
C75 N43 Mo42 116.0(5) . . ?
C75 N43 C71 115.9(7) . . ?
C76 N44 Mo42 114.0(5) . . ?
C76 N44 C77 115.9(7) . . ?
C77 N44 Mo42 130.0(5) . . ?
C58 N45 H45 118.8 . . ?
C58 N45 C59 122.4(6) . . ?
C59 N45 H45 118.8 . . ?
C78 N46 H46 118.8 . . ?
C78 N46 C79 122.4(7) . . ?
C79 N46 H46 118.8 . . ?
O0AA C41 Mo41 177.8(9) . . ?
O42 C42 Mo41 178.5(10) . . ?
O43 C43 Mo42 178.5(8) . . ?
O44 C44 Mo42 176.0(10) . . ?
Mo41 C45 H45A 116.6 . . ?
Mo41 C45 H45B 116.6 . . ?
H45A C45 H45B 113.6 . . ?
C46 C45 Mo41 70.1(5) . . ?
C46 C45 H45A 116.6 . . ?
C46 C45 H45B 116.6 . . ?
C45 C46 Mo41 74.8(5) . . ?
C45 C46 C47 113.7(9) . . ?
C45 C46 C48 124.1(9) . . ?
C47 C46 Mo41 72.8(5) . . ?
C47 C46 C48 122.2(8) . . ?
C48 C46 Mo41 119.4(6) . . ?
Mo41 C47 H47A 116.5 . . ?
Mo41 C47 H47B 116.5 . . ?
C46 C47 Mo41 71.3(5) . . ?
C46 C47 H47A 116.5 . . ?
C46 C47 H47B 116.5 . . ?
H47A C47 H47B 113.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N41 C51 H51 119.0 . . ?
N41 C51 C52 122.1(8) . . ?
C52 C51 H51 119.0 . . ?
C51 C52 H52 120.8 . . ?
C53 C52 C51 118.3(9) . . ?
C53 C52 H52 120.8 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.7(11) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.5(10) . . ?
C55 C54 H54 119.3 . . ?
N41 C55 C54 121.4(8) . . ?
N41 C55 C56 113.7(7) . . ?
C54 C55 C56 124.7(8) . . ?
N42 C56 C55 123.5(7) . . ?
N42 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
N42 C57 H57A 107.6 . . ?
N42 C57 H57B 107.6 . . ?
N42 C57 C58 119.0(6) . . ?
H57A C57 H57B 107.0 . . ?
C58 C57 H57A 107.6 . . ?
C58 C57 H57B 107.6 . . ?
O45 C58 N45 123.4(7) . . ?
O45 C58 C57 116.5(7) . . ?
N45 C58 C57 120.1(6) . . ?
N45 C59 H59A 108.5 . . ?
N45 C59 H59B 108.5 . . ?
N45 C59 C60 115.0(6) . . ?
H59A C59 H59B 107.5 . . ?
C60 C59 H59A 108.5 . . ?
C60 C59 H59B 108.5 . . ?
O60 C60 C59 116.3(7) . . ?
O61 C60 O60 125.4(8) . . ?
O61 C60 C59 118.2(8) . . ?
N43 C71 H71 118.7 . . ?
N43 C71 C72 122.7(8) . . ?
C72 C71 H71 118.7 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.4(8) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 120.8 . . ?
C72 C73 C74 118.4(8) . . ?
C74 C73 H73 120.8 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 119.9(8) . . ?
C75 C74 H74 120.0 . . ?
N43 C75 C74 122.7(7) . . ?
N43 C75 C76 114.7(7) . . ?
C74 C75 C76 122.6(8) . . ?
N44 C76 C75 120.6(7) . . ?
N44 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
N44 C77 H77A 108.4 . . ?
N44 C77 H77B 108.4 . . ?
N44 C77 C78 115.6(7) . . ?
H77A C77 H77B 107.4 . . ?
C78 C77 H77A 108.4 . . ?
C78 C77 H77B 108.4 . . ?
O46 C78 N46 122.4(8) . . ?
O46 C78 C77 117.9(9) . . ?
N46 C78 C77 119.6(7) . . ?
N46 C79 H79A 109.0 . . ?
N46 C79 H79B 109.0 . . ?
N46 C79 C80 113.0(6) . . ?
H79A C79 H79B 107.8 . . ?
C80 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
O80 C80 C79 114.8(6) . . ?
O81 C80 O80 126.5(7) . . ?
O81 C80 C79 118.7(7) . . ?
Mo42 C83 H83A 116.7 . . ?
Mo42 C83 H83B 116.7 . . ?
H83A C83 H83B 113.7 . . ?
C84 C83 Mo42 69.7(5) . . ?
C84 C83 H83A 116.7 . . ?
C84 C83 H83B 116.7 . . ?
C83 C84 Mo42 74.2(6) . . ?
C83 C84 C86 123.4(10) . . ?
C85 C84 Mo42 72.5(6) . . ?
C85 C84 C83 110.9(11) . . ?
C85 C84 C86 125.7(11) . . ?
C86 C84 Mo42 119.7(7) . . ?
Mo42 C85 H85A 116.4 . . ?
Mo42 C85 H85B 116.4 . . ?
C84 C85 Mo42 71.8(6) . . ?
C84 C85 H85A 116.4 . . ?
C84 C85 H85B 116.4 . . ?
H85A C85 H85B 113.4 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?

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 O40 C40 O41 5.4(11) . . . . ?
Mo1 O40 C40 C39 -177.0(4) . . . . ?
Mo1 N1 C11 C12 168.5(6) . . . . ?
Mo1 N1 C15 C14 -172.0(5) . . . . ?
Mo1 N1 C15 C16 9.4(8) . . . . ?
Mo1 N2 C16 C15 -2.2(8) . . . . ?
Mo1 N2 C17 C18 -53.3(8) . . . . ?
Mo1 C5 C6 C7 -65.0(6) . . . . ?
Mo1 C5 C6 C8 115.5(7) . . . . ?
Mo2 O20 C20 O21 24.7(11) . . . . ?
Mo2 O20 C20 C19 -155.4(5) . . . . ?
Mo2 N3 C31 C32 169.4(6) . . . . ?
Mo2 N3 C35 C34 -169.6(5) . . . . ?
Mo2 N3 C35 C36 10.0(7) . . . . ?
Mo2 N4 C36 C35 -4.4(8) . . . . ?
Mo2 N4 C37 C38 -62.2(9) . . . . ?
Mo2 C25 C26 C27 -66.5(6) . . . . ?
Mo2 C25 C26 C28 117.6(8) . . . . ?
N1 C11 C12 C13 1.6(13) . . . . ?
N1 C15 C16 N2 -5.0(10) . . . . ?
N2 C17 C18 O5 161.0(6) . . . . ?
N2 C17 C18 N5 -19.9(9) . . . . ?
N3 C31 C32 C33 -2.8(14) . . . . ?
N3 C35 C36 N4 -3.6(10) . . . . ?
N4 C37 C38 O6 -178.5(8) . . . . ?
N4 C37 C38 N6 2.1(11) . . . . ?
N5 C19 C20 O20 36.4(9) . . . . ?
N5 C19 C20 O21 -143.7(7) . . . . ?
N6 C39 C40 O40 20.5(9) . . . . ?
N6 C39 C40 O41 -161.7(7) . . . . ?
C5 C6 C7 Mo1 65.2(6) . . . . ?
C8 C6 C7 Mo1 -115.2(7) . . . . ?
C11 N1 C15 C14 -2.9(10) . . . . ?
C11 N1 C15 C16 178.5(6) . . . . ?
C11 C12 C13 C14 -2.3(13) . . . . ?
C12 C13 C14 C15 0.5(13) . . . . ?
C13 C14 C15 N1 2.1(12) . . . . ?
C13 C14 C15 C16 -179.3(7) . . . . ?
C14 C15 C16 N2 176.4(7) . . . . ?
C15 N1 C11 C12 1.1(11) . . . . ?
C16 N2 C17 C18 127.4(7) . . . . ?
C17 N2 C16 C15 177.2(6) . . . . ?
C18 N5 C19 C20 107.5(8) . . . . ?
C19 N5 C18 O5 -7.7(11) . . . . ?
C19 N5 C18 C17 173.3(6) . . . . ?
C25 C26 C27 Mo2 66.9(6) . . . . ?
C28 C26 C27 Mo2 -117.2(8) . . . . ?
C31 N3 C35 C34 -1.2(10) . . . . ?
C31 N3 C35 C36 178.3(6) . . . . ?
C31 C32 C33 C34 1.3(13) . . . . ?
C32 C33 C34 C35 0.1(12) . . . . ?
C33 C34 C35 N3 -0.1(11) . . . . ?
C33 C34 C35 C36 -179.6(7) . . . . ?
C34 C35 C36 N4 176.0(6) . . . . ?
C35 N3 C31 C32 2.7(11) . . . . ?
C36 N4 C37 C38 113.2(8) . . . . ?
C37 N4 C36 C35 179.4(6) . . . . ?
C38 N6 C39 C40 83.5(9) . . . . ?
C39 N6 C38 O6 -2.2(13) . . . . ?
C39 N6 C38 C37 177.1(6) . . . . ?
Mo41 O80 C80 O81 2.6(13) . . . . ?
Mo41 O80 C80 C79 -178.7(5) . . . . ?
Mo41 N41 C51 C52 179.9(6) . . . . ?
Mo41 N41 C55 C54 179.6(6) . . . . ?
Mo41 N41 C55 C56 3.4(8) . . . . ?
Mo41 N42 C56 C55 -5.7(9) . . . . ?
Mo41 N42 C57 C58 -64.8(9) . . . . ?
Mo41 C45 C46 C47 63.0(6) . . . . ?
Mo41 C45 C46 C48 -115.5(8) . . . . ?
Mo42 O60 C60 O61 12.1(12) . . . . ?
Mo42 O60 C60 C59 -171.6(4) . . . . ?
Mo42 N43 C71 C72 170.2(6) . . . . ?
Mo42 N43 C75 C74 -170.5(6) . . . . ?
Mo42 N43 C75 C76 8.0(8) . . . . ?
Mo42 N44 C76 C75 -6.4(9) . . . . ?
Mo42 N44 C77 C78 -60.5(9) . . . . ?
Mo42 C83 C84 C85 63.7(7) . . . . ?
Mo42 C83 C84 C86 -115.5(9) . . . . ?
N41 C51 C52 C53 -2.7(13) . . . . ?
N41 C55 C56 N42 1.7(11) . . . . ?
N42 C57 C58 O45 174.1(7) . . . . ?
N42 C57 C58 N45 -3.5(11) . . . . ?
N43 C71 C72 C73 -0.8(13) . . . . ?
N43 C75 C76 N44 -0.9(10) . . . . ?
N44 C77 C78 O46 175.8(7) . . . . ?
N44 C77 C78 N46 -4.7(12) . . . . ?
N45 C59 C60 O60 37.8(9) . . . . ?
N45 C59 C60 O61 -145.7(7) . . . . ?
N46 C79 C80 O80 32.5(10) . . . . ?
N46 C79 C80 O81 -148.8(7) . . . . ?
C45 C46 C47 Mo41 -64.2(7) . . . . ?
C48 C46 C47 Mo41 114.4(8) . . . . ?
C51 N41 C55 C54 -5.0(11) . . . . ?
C51 N41 C55 C56 178.8(6) . . . . ?
C51 C52 C53 C54 -0.2(15) . . . . ?
C52 C53 C54 C55 0.3(15) . . . . ?
C53 C54 C55 N41 2.4(13) . . . . ?
C53 C54 C55 C56 178.1(8) . . . . ?
C54 C55 C56 N42 -174.3(8) . . . . ?
C55 N41 C51 C52 5.1(11) . . . . ?
C56 N42 C57 C58 114.2(8) . . . . ?
C57 N42 C56 C55 175.1(6) . . . . ?
C58 N45 C59 C60 93.1(8) . . . . ?
C59 N45 C58 O45 -2.1(12) . . . . ?
C59 N45 C58 C57 175.3(7) . . . . ?
C71 N43 C75 C74 -0.4(11) . . . . ?
C71 N43 C75 C76 178.1(6) . . . . ?
C71 C72 C73 C74 -0.8(14) . . . . ?
C72 C73 C74 C75 1.8(13) . . . . ?
C73 C74 C75 N43 -1.2(12) . . . . ?
C73 C74 C75 C76 -179.6(7) . . . . ?
C74 C75 C76 N44 177.6(7) . . . . ?
C75 N43 C71 C72 1.4(11) . . . . ?
C76 N44 C77 C78 116.2(8) . . . . ?
C77 N44 C76 C75 176.4(6) . . . . ?
C78 N46 C79 C80 78.6(10) . . . . ?
C79 N46 C78 O46 -3.6(13) . . . . ?
C79 N46 C78 C77 176.9(7) . . . . ?
C83 C84 C85 Mo42 -64.7(7) . . . . ?
C86 C84 C85 Mo42 114.4(10) . . . . ?

_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 -0.468 0.968 -0.122 1207.5 167.2 ?

_olex2_submission_special_instructions 'No special instructions were received'

#===END
