# 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_tpv1000_sq
_database_code_depnum_ccdc_archive 'CCDC 1401599'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_audit_creation_date             2015-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(C12 H18 Mn Mo6 N8 O26), 11(C16 H36 N), C14.62 H30.23 N, 10(C2 H3 N), 0.5(C2 H6 O)'
_chemical_formula_sum            'C259.62 H531.23 Mn4 Mo24 N54 O104.50'
_chemical_formula_weight         8604.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Mo'
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'
Mo Mo -1.6832 0.6857 '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'

_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                   22.0899(3)
_cell_length_b                   29.6893(4)
_cell_length_c                   31.1610(5)
_cell_angle_alpha                112.9562(15)
_cell_angle_beta                 91.6469(13)
_cell_angle_gamma                102.4493(12)
_cell_volume                     18230.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    48494
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.0940
_cell_measurement_theta_min      3.0150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8822
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            133565
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.774
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   25.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -99.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00    5.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -99.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega   10.00   83.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   38.0000   90.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   95.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  178.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega  -28.00   33.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -57.0000  -30.0000 61

#__ type_ start__ end____ width___ exp.time_
  6 omega  -37.00   40.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -57.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega  -54.00   15.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -38.0000  -90.0000 69
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0176105000
_diffrn_orient_matrix_UB_12      0.0092528000
_diffrn_orient_matrix_UB_13      0.0224098000
_diffrn_orient_matrix_UB_21      -0.0199186000
_diffrn_orient_matrix_UB_22      -0.0190577000
_diffrn_orient_matrix_UB_23      0.0049885000
_diffrn_orient_matrix_UB_31      0.0197915000
_diffrn_orient_matrix_UB_32      -0.0163667000
_diffrn_orient_matrix_UB_33      -0.0096838000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                48000
_reflns_number_total             66545
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_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         2.422
_refine_diff_density_min         -2.911
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4208
_refine_ls_number_reflns         66545
_refine_ls_number_restraints     4105
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²+338.8137P+1.0000sinθ/λ] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1918
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,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, All O(H) groups
2. Restrained distances
 N20_7-C21_7 = N20_7-C25_7 = N20_7-C29_7 = N20_7-C33_7
 N20_8-C21_8 = N20_8-C25_8 = N20_8-C29_8 = N20_8-C33_8
 N20_9-C21_9 = N20_9-C25_9 = N20_9-C29_9 = N20_9-C33_9
 N20_10-C21_10 = N20_10-C25_10 = N20_10-C29_10 = N20_10-C33_10
 N20_11-C21_11 = N20_11-C25_11 = N20_11-C29_11 = N20_11-C33_11
 N20_12-C21_12 = N20_12-C25_12 = N20_12-C29_12 = N20_12-C33_12
 N20_13-C21_13 = N20_13-C25_13 = N20_13-C29_13 = N20_13-C33_13
 N20_14-C21_14 = N20_14-C25_14 = N20_14-C29_14 = N20_14-C33_14
 N20_15-C21_15 = N20_15-C25_15 = N20_15-C29_15 = N20_15-C33_15
 N20_16-C21_16 = N20_16-C25_16 = N20_16-C29_16 = N20_16-C33_16
 1.522 with sigma of 0.01
 C21_7-C22_7 = C25_7-C26_7 = C29_7-C30_7 = C33_7-C34_7
 C21_8-C22_8 = C25_8-C26_8 = C29_8-C30_8 = C33_8-C34_8
 C21_9-C22_9 = C25_9-C26_9 = C29_9-C30_9 = C33_9-C34_9
 C21_10-C22_10 = C25_10-C26_10 = C29_10-C30_10 = C33_10-C34_10
 C21_11-C22_11 = C25_11-C26_11 = C29_11-C30_11 = C33_11-C34_11
 C21_12-C22_12 = C25_12-C26_12 = C29_12-C30_12 = C33_12-C34_12
 C21_13-C22_13 = C25_13-C26_13 = C29_13-C30_13 = C33_13-C34_13
 C21_14-C22_14 = C25_14-C26_14 = C29_14-C30_14 = C33_14-C34_14
 C21_15-C22_15 = C25_15-C26_15 = C29_15-C30_15 = C33_15-C34_15
 C21_16-C22_16 = C25_16-C26_16 = C29_16-C30_16 = C33_16-C34_16
 1.509 with sigma of 0.01
 C22_7-C23_7 = C26_7-C27_7 = C30_7-C31_7 = C34_7-C35_7
 C22_8-C23_8 = C26_8-C27_8 = C30_8-C31_8 = C34_8-C35_8
 C22_9-C23_9 = C26_9-C27_9 = C30_9-C31_9 = C34_9-C35_9
 C22_10-C23_10 = C26_10-C27_10 = C30_10-C31_10 = C34_10-C35_10
 C22_11-C23_11 = C26_11-C27_11 = C30_11-C31_11 = C34_11-C35_11
 C22_12-C23_12 = C26_12-C27_12 = C30_12-C31_12 = C34_12-C35_12
 C22_13-C23_13 = C26_13-C27_13 = C30_13-C31_13 = C34_13-C35_13
 C22_14-C23_14 = C26_14-C27_14 = C30_14-C31_14 = C34_14-C35_14
 C22_15-C23_15 = C26_15-C27_15 = C30_15-C31_15 = C34_15-C35_15
 C22_16-C23_16 = C26_16-C27_16 = C30_16-C31_16 = C34_16-C35_16
 1.528 with sigma of 0.01
 C23_7-C24_7 = C27_7-C28_7 = C31_7-C32_7 = C35_7-C36_7
 C23_8-C24_8 = C27_8-C28_8 = C31_8-C32_8 = C35_8-C36_8
 C23_9-C24_9 = C27_9-C28_9 = C31_9-C32_9 = C35_9-C36_9
 C23_10-C24_10 = C27_10-C28_10 = C31_10-C32_10 = C35_10-C36_10
 C23_11-C24_11 = C27_11-C28_11 = C31_11-C32_11 = C35_11-C36_11
 C23_12-C24_12 = C27_12-C28_12 = C31_12-C32_12 = C35_12-C36_12
 C23_13-C24_13 = C27_13-C28_13 = C31_13-C32_13 = C35_13-C36_13
 C23_14-C24_14 = C27_14-C28_14 = C31_14-C32_14 = C35_14-C36_14
 C23_15-C24_15 = C27_15-C28_15 = C31_15-C32_15 = C35_15-?
 C23_16-C24_16 = C27_16-C28_16 = C31_16-C32_16 = C35_16-C36_16
 1.478 with sigma of 0.01
 C42_17-C41_17
 C42_18-C41_18
 C42_19-C41_19
 C42_20-C41_20
 C42_22-C41_22
 C42_23-C41_23
 C42_24-C41_24
 C42_25-C41_25
 C42_26-C41_26
 C42_28-C41_28
 C42_21-C41_21
 1.438 with sigma of 0.01
 C41_17-N40_17
 C41_18-N40_18
 C41_19-N40_19
 C41_20-N40_20
 C41_22-N40_22
 C41_23-N40_23
 C41_24-N40_24
 C41_25-N40_25
 C41_26-N40_26
 C41_28-N40_28
 C41_21-N40_21
 1.139 with sigma of 0.01
 C42_17-N40_17
 C42_18-N40_18
 C42_19-N40_19
 C42_20-N40_20
 C42_22-N40_22
 C42_23-N40_23
 C42_24-N40_24
 C42_25-N40_25
 C42_26-N40_26
 C42_28-N40_28
 C42_21-N40_21
 2.572 with sigma of 0.01
 N2_2-N3_2
 1.24 with sigma of 0.01
 N3_2-N4_2
 1.14 with sigma of 0.01
 C6_2-N2_2
 1.47 with sigma of 0.01
 O51_27-C55_27
 1.42 with sigma of 0.01
 C56_27-C55_27
 1.45 with sigma of 0.01
 O51_27-C56_27
 2.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C26_16: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.01
C21_11 \\sim C22_11 \\sim C23_11 \\sim C24_11: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.01
C29_11 \\sim C30_11 \\sim C31_11 \\sim C32_11: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.01
C33_11 \\sim C34_11 \\sim C35_11 \\sim C36_11: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.01
C35_6 \\sim C36_6: within 1.7A with sigma of 0.02 and sigma for terminal atoms
of 0.01
C27_7 \\sim C28_7: within 1.7A with sigma of 0.02 and sigma for terminal atoms
of 0.01
N40_20 \\sim C41_20 \\sim C42_20: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.01
N40_25 \\sim C41_25 \\sim C42_25: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.01
N40_26 \\sim C41_26 \\sim C42_26: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.01
C33_15 \\sim C34_15 \\sim C35_15: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.01
C55_27 \\sim O51_27 \\sim C56_27: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.005
: with sigma of 0.05 and sigma for terminal atoms of 0.1
: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(N40_23) \\sim Ueq, Uanis(C41_23) \\sim Ueq, Uanis(C42_23) \\sim Ueq: with
sigma of 0.05 and sigma for terminal atoms of 0.1
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H6BC)=Sof(H6BD)=Sof(N2)=Sof(N3)=Sof(N4)=1-FVAR(1)
 Sof(H6AA)=Sof(H6AB)=Sof(N2)=Sof(N3)=Sof(N4)=FVAR(1)
 Sof(H25C)=Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(C27)=Sof(H27C)=Sof(H27D)=
 Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
 Sof(H29C)=Sof(H29D)=Sof(C30)=Sof(H30C)=Sof(H30D)=Sof(C31)=Sof(H31C)=Sof(H31D)=
 Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(3)
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(3)
 Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=Sof(C23)=Sof(H23C)=
 Sof(H23D)=Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(4)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(4)
 Sof(C29)=Sof(H29C)=Sof(H29D)=Sof(C30)=Sof(H30C)=Sof(H30D)=Sof(C31)=Sof(H31C)=
 Sof(H31D)=Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(5)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(5)
 Sof(C25)=Sof(H25C)=Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(C27)=Sof(H27C)=
 Sof(H27D)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(6)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(6)
 Sof(H25C)=Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(C27)=Sof(H27C)=Sof(H27D)=
 Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(7)
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(7)
 Sof(N40)=Sof(C41)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(8)
 Sof(N40)=Sof(C41)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(8)
 Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(9)
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(9)
 Sof(H27C)=Sof(H27D)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(10)
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(10)
 Sof(H33C)=Sof(H33D)=Sof(C34)=1-FVAR(11)
 Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=FVAR(11)
 Sof(N40)=Sof(C41)=Sof(C42)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(12)
 Sof(N40)=Sof(C41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(12)
 Sof(N40)=Sof(C41)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(13)
 Sof(N40)=Sof(C41)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(13)
 Sof(C41)=Sof(C42)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(14)
 Sof(C41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(14)
 Sof(C41)=Sof(C42)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(15)
 Sof(C41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(15)
 Fixed Sof: O51(0.5) H51(0.5) C55(0.5) H55A(0.5) H55B(0.5) C56(0.5) H56A(0.5)
 H56B(0.5) H56C(0.5) N40(0.5) C41(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
 N40(0.5) C41(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C12(H12A,H12B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6AA,
 H6AB), C6(H6BC,H6BD), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C12(H12A,H12B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,
 H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
  C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C29(H29C,H29D),
  C30(H30A,H30B), C31(H31A,H31B), C30(H30C,H30D), C31(H31C,H31D), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C27(H27C,H27D),
  C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C23(H23C,H23D), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C25(H25C,H25D), C26(H26C,H26D), C27(H27C,H27D),
  C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C25(H25A,H25B), C25(H25C,H25D), C26(H26A,H26B), C27(H27A,H27B), C26(H26C,H26D),
  C27(H27C,H27D), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C25(H25A,H25B),
  C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C29(H29C,H29D), C30(H30C,H30D), C31(H31C,H31D), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
  C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B),
  C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B),
  C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C33(H33A,H33B), C33(H33C,H33D), C34(H34A,H34B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C25(H25A,H25B), C25(H25C,H25D), C26(H26A,H26B),
 C27(H27A,H27B), C26(H26C,H26D), C27(H27C,H27D), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C55(H55A,H55B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N5(H5), N1(H1), N5(H5), N1(H1), N5(H5), N1(H1), N5(H5)
6.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,
 H36C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C32(H32D,
 H32E,H32F), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C),
 C28(H28D,H28E,H28F), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C24(H24A,H24B,
 H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C24(H24A,
 H24B,H24C), C24(H24D,H24E,H24F), C28(H28A,H28B,H28C), C28(H28D,H28E,H28F),
 C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C28(H28A,H28B,
 H28C), C28(H28D,H28E,H28F), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C24(H24A,
 H24B,H24C), C24(H24D,H24E,H24F), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C),
 C32(H32D,H32E,H32F), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C28(H28A,H28B,
 H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C28(H28A,
 H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C),
 C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C24(H24A,H24B,
 H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C24(H24A,H24B,H24C), C28(H28A,
 H28B,H28C), C28(H28D,H28E,H28F), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C),
 C42(H42A,H42B,H42C), C42(H42A,H42B,H42C), C42(H42D,H42E,H42F), C42(H42A,H42B,
 H42C), C42(H42A,H42B,H42C), C42(H42D,H42E,H42F), C42(H42A,H42B,H42C), C42(H42A,
 H42B,H42C), C42(H42D,H42E,H42F), C42(H42A,H42B,H42C), C42(H42A,H42B,H42C),
 C42(H42D,H42E,H42F), C42(H42A,H42B,H42C), C42(H42D,H42E,H42F), C56(H56A,H56B,
 H56C), C42(H42A,H42B,H42C), C42(H42A,H42B,H42C)
6.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
Mn1_1 Mn 0.54329(5) 0.66721(4) 0.62941(4) 0.0076(2) Uiso 1 1 d . . . . .
Mo1_1 Mo 0.64408(3) 0.76872(3) 0.62514(3) 0.01892(16) Uani 1 1 d . U . . .
Mo2_1 Mo 0.50972(3) 0.71424(3) 0.55209(3) 0.01722(15) Uani 1 1 d . U . . .
Mo3_1 Mo 0.41192(3) 0.61179(3) 0.55566(3) 0.01747(16) Uani 1 1 d . U . . .
Mo4_1 Mo 0.44312(3) 0.56593(3) 0.63462(3) 0.01904(16) Uani 1 1 d . U . . .
Mo5_1 Mo 0.57776(3) 0.62056(3) 0.70662(3) 0.01965(16) Uani 1 1 d . U . . .
Mo6_1 Mo 0.67504(3) 0.72475(3) 0.70492(3) 0.02033(16) Uani 1 1 d . U . . .
O1_1 O 0.5603(3) 0.7699(2) 0.6046(2) 0.0192(12) Uani 1 1 d . U . . .
O2_1 O 0.5857(2) 0.6862(2) 0.5781(2) 0.0204(12) Uani 1 1 d . U . . .
O3_1 O 0.4715(3) 0.6424(2) 0.5252(2) 0.0198(12) Uani 1 1 d . U . . .
O4_1 O 0.4721(2) 0.6882(2) 0.61282(19) 0.0153(11) Uani 1 1 d . U . . .
O5_1 O 0.3954(2) 0.6012(2) 0.6118(2) 0.0195(12) Uani 1 1 d . U . . .
O6_1 O 0.5021(2) 0.5990(2) 0.58397(18) 0.0152(11) Uani 1 1 d . U . . .
O7_1 O 0.5256(3) 0.5643(2) 0.6534(2) 0.0190(12) Uani 1 1 d . U . . .
O8_1 O 0.4997(2) 0.6481(2) 0.68002(19) 0.0175(12) Uani 1 1 d . U . . .
O9_1 O 0.6152(3) 0.6923(2) 0.73362(19) 0.0202(12) Uani 1 1 d . U . . .
O10_1 O 0.6140(2) 0.6462(2) 0.64538(19) 0.0169(11) Uani 1 1 d . U . . .
O11_1 O 0.6918(3) 0.7339(2) 0.6478(2) 0.0203(12) Uani 1 1 d . U . . .
O12_1 O 0.5845(2) 0.7356(2) 0.67447(19) 0.0164(11) Uani 1 1 d . U . . .
O13_1 O 0.6842(3) 0.7738(2) 0.5802(2) 0.0284(14) Uani 1 1 d . U . . .
O14_1 O 0.6627(3) 0.8270(2) 0.6698(2) 0.0292(14) Uani 1 1 d . U . . .
O15_1 O 0.5433(3) 0.7197(2) 0.5049(2) 0.0286(14) Uani 1 1 d . U . . .
O16_1 O 0.4446(3) 0.7379(2) 0.5544(2) 0.0248(13) Uani 1 1 d . U . . .
O17_1 O 0.3504(3) 0.6368(3) 0.5514(2) 0.0340(16) Uani 1 1 d . U . . .
O18_1 O 0.3930(3) 0.5509(2) 0.5144(2) 0.0273(14) Uani 1 1 d . U . . .
O19_1 O 0.4210(3) 0.5065(2) 0.5908(2) 0.0282(14) Uani 1 1 d . U . . .
O20_1 O 0.4031(3) 0.5628(2) 0.6800(2) 0.0286(14) Uani 1 1 d . U . . .
O21_1 O 0.5423(3) 0.6151(2) 0.7527(2) 0.0317(15) Uani 1 1 d . U . . .
O22_1 O 0.6424(3) 0.5968(2) 0.7055(2) 0.0295(15) Uani 1 1 d . U . . .
O23_1 O 0.7379(3) 0.7011(3) 0.7100(2) 0.0338(16) Uani 1 1 d . U . . .
O24_1 O 0.6930(3) 0.7849(2) 0.7467(2) 0.0318(15) Uani 1 1 d . U . . .
C1_1 C 0.6119(4) 0.6475(3) 0.5458(3) 0.0202(17) Uani 1 1 d . U . . .
H1A_1 H 0.6563 0.6624 0.5451 0.024 Uiso 1 1 calc R U . . .
H1B_1 H 0.5897 0.6358 0.5138 0.024 Uiso 1 1 calc R U . . .
C2_1 C 0.5401(4) 0.5710(3) 0.5525(3) 0.0205(18) Uani 1 1 d . U . . .
H2A_1 H 0.5209 0.5597 0.5198 0.025 Uiso 1 1 calc R U . . .
H2B_1 H 0.5408 0.5406 0.5583 0.025 Uiso 1 1 calc R U . . .
C3_1 C 0.6426(4) 0.6155(3) 0.6069(3) 0.0220(18) Uani 1 1 d . U . . .
H3A_1 H 0.6437 0.5840 0.6105 0.026 Uiso 1 1 calc R U . . .
H3B_1 H 0.6863 0.6340 0.6088 0.026 Uiso 1 1 calc R U . . .
C4_1 C 0.6080(4) 0.6018(3) 0.5580(3) 0.0174(16) Uani 1 1 d . U . . .
C5_1 C 0.6973(4) 0.5769(3) 0.5160(3) 0.0219(18) Uani 1 1 d . U . . .
C6_1 C 0.7158(4) 0.5332(4) 0.4768(3) 0.032(2) Uani 1 1 d . U . . .
H6A_1 H 0.7046 0.5027 0.4835 0.038 Uiso 1 1 calc R U . . .
H6B_1 H 0.6916 0.5258 0.4466 0.038 Uiso 1 1 calc R U . . .
C7_1 C 0.4433(4) 0.7184(3) 0.6509(3) 0.0208(17) Uani 1 1 d . U . . .
H7A_1 H 0.3997 0.6997 0.6489 0.025 Uiso 1 1 calc R U . . .
H7B_1 H 0.4419 0.7498 0.6472 0.025 Uiso 1 1 calc R U . . .
C8_1 C 0.4722(4) 0.6863(3) 0.7120(3) 0.0204(17) Uani 1 1 d . U . . .
H8A_1 H 0.4930 0.6977 0.7443 0.024 Uiso 1 1 calc R U . . .
H8B_1 H 0.4275 0.6711 0.7115 0.024 Uiso 1 1 calc R U . . .
C9_1 C 0.5458(4) 0.7636(3) 0.7056(3) 0.0212(18) Uani 1 1 d . U . . .
H9A_1 H 0.5451 0.7938 0.6995 0.025 Uiso 1 1 calc R U . . .
H9B_1 H 0.5647 0.7753 0.7385 0.025 Uiso 1 1 calc R U . . .
C10_1 C 0.4777(4) 0.7324(3) 0.6997(3) 0.0186(16) Uani 1 1 d . U . . .
C11_1 C 0.4597(4) 0.7899(3) 0.7791(3) 0.0245(19) Uani 1 1 d . U . . .
C12_1 C 0.4190(5) 0.8270(4) 0.8030(3) 0.034(2) Uani 1 1 d . U . . .
H12A_1 H 0.4295 0.8561 0.7943 0.041 Uiso 1 1 calc R U . . .
H12B_1 H 0.3744 0.8098 0.7915 0.041 Uiso 1 1 calc R U . . .
N1_1 N 0.6375(3) 0.5668(3) 0.5229(2) 0.0205(15) Uani 1 1 d . U . . .
H1_1 H 0.6139 0.5367 0.5049 0.025 Uiso 1 1 calc R U . . .
N2_1 N 0.7823(3) 0.5443(3) 0.4723(3) 0.0302(17) Uani 1 1 d . U . . .
N3_1 N 0.8160(4) 0.5523(3) 0.5079(3) 0.0358(19) Uani 1 1 d . U . . .
N4_1 N 0.8510(5) 0.5585(4) 0.5395(4) 0.062(3) Uani 1 1 d . U . . .
N5_1 N 0.4435(3) 0.7663(3) 0.7324(2) 0.0197(15) Uani 1 1 d . U . . .
H5_1 H 0.4103 0.7712 0.7204 0.024 Uiso 1 1 calc R U . . .
N6_1 N 0.4284(5) 0.8451(4) 0.8542(3) 0.046(2) Uani 1 1 d . U . . .
N7_1 N 0.4839(6) 0.8658(4) 0.8724(3) 0.051(2) Uani 1 1 d . U . . .
N8_1 N 0.5296(7) 0.8855(5) 0.8951(4) 0.085(4) Uani 1 1 d . U . . .
O25_1 O 0.7357(3) 0.6169(2) 0.5371(2) 0.0297(15) Uani 1 1 d . U . . .
O26_1 O 0.5017(3) 0.7843(2) 0.8014(2) 0.0316(15) Uani 1 1 d . U . . .
Mn1_2 Mn 0.28083(5) 0.17120(4) 0.87534(4) 0.0050(2) Uiso 1 1 d . . . . .
Mo1_2 Mo 0.38237(3) 0.27317(3) 0.87722(3) 0.01760(15) Uani 1 1 d . U . . .
Mo2_2 Mo 0.25440(3) 0.21955(3) 0.79699(3) 0.01836(16) Uani 1 1 d . U . . .
Mo3_2 Mo 0.15180(3) 0.11796(3) 0.79582(2) 0.01701(15) Uani 1 1 d . U . . .
Mo4_2 Mo 0.17951(3) 0.06829(3) 0.87224(3) 0.01631(15) Uani 1 1 d . U . . .
Mo5_2 Mo 0.30658(3) 0.12239(3) 0.95334(3) 0.01729(15) Uani 1 1 d . U . . .
Mo6_2 Mo 0.41001(3) 0.22338(3) 0.95453(2) 0.01632(15) Uani 1 1 d . U . . .
O1_2 O 0.3006(2) 0.2738(2) 0.8524(2) 0.0175(11) Uani 1 1 d . U . . .
O2_2 O 0.3277(3) 0.1897(2) 0.82951(19) 0.0169(11) Uani 1 1 d . U . . .
O3_2 O 0.2159(3) 0.1482(2) 0.76782(19) 0.0189(12) Uani 1 1 d . U . . .
O4_2 O 0.2090(2) 0.19407(19) 0.85363(18) 0.0147(11) Uani 1 1 d . U . . .
O5_2 O 0.1327(3) 0.1050(2) 0.85010(19) 0.0188(12) Uani 1 1 d . U . . .
O6_2 O 0.2420(2) 0.1027(2) 0.82711(19) 0.0170(11) Uani 1 1 d . U . . .
O7_2 O 0.2597(3) 0.0672(2) 0.8960(2) 0.0199(12) Uani 1 1 d . U . . .
O8_2 O 0.2331(2) 0.1521(2) 0.92049(18) 0.0147(11) Uani 1 1 d . U . . .
O9_2 O 0.3454(3) 0.1929(2) 0.98259(19) 0.0180(12) Uani 1 1 d . U . . .
O10_2 O 0.3510(3) 0.14744(19) 0.89649(19) 0.0170(12) Uani 1 1 d . U . . .
O11_2 O 0.4285(2) 0.2375(2) 0.90033(19) 0.0165(11) Uani 1 1 d . U . . .
O12_2 O 0.3195(2) 0.2389(2) 0.92273(18) 0.0149(11) Uani 1 1 d . U . . .
O13_2 O 0.4262(3) 0.2777(2) 0.8347(2) 0.0293(14) Uani 1 1 d . U . . .
O14_2 O 0.4011(3) 0.3320(2) 0.9218(2) 0.0271(14) Uani 1 1 d . U . . .
O15_2 O 0.3004(3) 0.2233(3) 0.7546(2) 0.0332(15) Uani 1 1 d . U . . .
O16_2 O 0.1938(3) 0.2449(2) 0.7903(2) 0.0322(15) Uani 1 1 d . U . . .
O17_2 O 0.0923(3) 0.1447(3) 0.7906(2) 0.0296(14) Uani 1 1 d . U . . .
O18_2 O 0.1333(3) 0.0583(2) 0.7530(2) 0.0314(15) Uani 1 1 d . U . . .
O19_2 O 0.1618(3) 0.0108(2) 0.8257(2) 0.0268(14) Uani 1 1 d . U . . .
O20_2 O 0.1351(3) 0.0617(2) 0.9145(2) 0.0240(13) Uani 1 1 d . U . . .
O21_2 O 0.2589(3) 0.1173(2) 0.9943(2) 0.0283(14) Uani 1 1 d . U . . .
O22_2 O 0.3657(3) 0.0953(2) 0.9591(2) 0.0291(14) Uani 1 1 d . U . . .
O23_2 O 0.4709(3) 0.1982(2) 0.9599(2) 0.0266(14) Uani 1 1 d . U . . .
O24_2 O 0.4278(3) 0.2825(2) 0.9988(2) 0.0257(14) Uani 1 1 d . U . . .
C1_2 C 0.3611(4) 0.1542(3) 0.8007(3) 0.0215(17) Uani 1 1 d . U . . .
H1A_2 H 0.4062 0.1710 0.8066 0.026 Uiso 1 1 calc R U . . .
H1B_2 H 0.3468 0.1446 0.7672 0.026 Uiso 1 1 calc R U . . .
C2_2 C 0.2828(4) 0.0764(3) 0.7977(3) 0.0216(18) Uani 1 1 d . U . . .
H2A_2 H 0.2687 0.0687 0.7646 0.026 Uiso 1 1 calc R U . . .
H2B_2 H 0.2793 0.0439 0.8006 0.026 Uiso 1 1 calc R U . . .
C3_2 C 0.3792(4) 0.1151(3) 0.8593(3) 0.0229(18) Uani 1 1 d . U . . .
H3A_2 H 0.3736 0.0822 0.8616 0.027 Uiso 1 1 calc R U . . .
H3B_2 H 0.4246 0.1305 0.8638 0.027 Uiso 1 1 calc R U . . .
C4_2 C 0.3520(4) 0.1060(3) 0.8098(3) 0.0197(16) Uani 1 1 d . U . . .
C5_2 C 0.4470(4) 0.0839(3) 0.7746(3) 0.0252(19) Uani 1 1 d . U . . .
C6_2 C 0.4685(4) 0.0392(3) 0.7377(4) 0.040(3) Uani 1 1 d D U . . .
H6AA_2 H 0.4568 0.0095 0.7456 0.047 Uiso 0.57(2) 1 calc R U P A 1
H6AB_2 H 0.4462 0.0302 0.7064 0.047 Uiso 0.57(2) 1 calc R U P A 1
H6BC_2 H 0.4678 0.0129 0.7499 0.047 Uiso 0.43(2) 1 calc R U P A 2
H6BD_2 H 0.4390 0.0242 0.7084 0.047 Uiso 0.43(2) 1 calc R U P A 2
C7_2 C 0.1812(4) 0.2258(3) 0.8906(3) 0.0184(16) Uani 1 1 d . U . . .
H7A_2 H 0.1361 0.2098 0.8868 0.022 Uiso 1 1 calc R U . . .
H7B_2 H 0.1854 0.2584 0.8878 0.022 Uiso 1 1 calc R U . . .
C8_2 C 0.2002(4) 0.1876(3) 0.9491(3) 0.0182(16) Uani 1 1 d . U . . .
H8A_2 H 0.2142 0.1970 0.9826 0.022 Uiso 1 1 calc R U . . .
H8B_2 H 0.1550 0.1711 0.9431 0.022 Uiso 1 1 calc R U . . .
C9_2 C 0.2791(4) 0.2660(3) 0.9520(3) 0.0164(16) Uani 1 1 d . U . . .
H9A_2 H 0.2826 0.2982 0.9486 0.020 Uiso 1 1 calc R U . . .
H9B_2 H 0.2933 0.2742 0.9852 0.020 Uiso 1 1 calc R U . . .
C10_2 C 0.2100(4) 0.2362(3) 0.9401(3) 0.0156(15) Uani 1 1 d . U . . .
C11_2 C 0.1795(4) 0.2873(3) 1.0185(3) 0.0198(17) Uani 1 1 d . U . . .
C12_2 C 0.1386(4) 0.3241(4) 1.0403(3) 0.027(2) Uani 1 1 d . U . . .
H12A_2 H 0.1515 0.3535 1.0320 0.033 Uiso 1 1 calc R U . . .
H12B_2 H 0.0946 0.3072 1.0266 0.033 Uiso 1 1 calc R U . . .
N1_2 N 0.3850(3) 0.0724(3) 0.7764(2) 0.0216(16) Uani 1 1 d . U . . .
H1_2 H 0.3628 0.0428 0.7562 0.026 Uiso 1 1 calc R U . . .
N2_2 N 0.5356(4) 0.0510(6) 0.7357(6) 0.025(5) Uiso 0.57(2) 1 d D . P A 1
N3_2 N 0.5644(7) 0.0593(7) 0.7731(5) 0.041(5) Uiso 0.57(2) 1 d D . P A 1
N4_2 N 0.6005(10) 0.0697(9) 0.8043(7) 0.080(8) Uiso 0.57(2) 1 d D . P A 1
N2_2 N 0.5320(6) 0.0559(10) 0.7273(7) 0.038(8) Uiso 0.43(2) 1 d D . P A 2
N3_2 N 0.5736(8) 0.0774(8) 0.7613(6) 0.026(5) Uiso 0.43(2) 1 d D . P A 2
N4_2 N 0.6150(10) 0.0998(10) 0.7901(8) 0.066(9) Uiso 0.43(2) 1 d D . P A 2
N5_2 N 0.1732(3) 0.2688(2) 0.9711(2) 0.0175(14) Uani 1 1 d . U . . .
H5_2 H 0.1445 0.2769 0.9573 0.021 Uiso 1 1 calc R U . . .
N6_2 N 0.1428(4) 0.3422(3) 1.0915(3) 0.0335(18) Uani 1 1 d . U . . .
N7_2 N 0.1961(5) 0.3663(3) 1.1119(3) 0.0361(19) Uani 1 1 d . U . . .
N8_2 N 0.2428(5) 0.3899(4) 1.1343(4) 0.060(3) Uani 1 1 d . U . . .
O25_2 O 0.4839(3) 0.1233(2) 0.7984(2) 0.0338(17) Uani 1 1 d . U . . .
O26_2 O 0.2132(3) 0.2772(2) 1.0430(2) 0.0257(14) Uani 1 1 d . U . . .
Mn1_3 Mn 0.78807(5) 0.16486(4) 0.36763(4) 0.0098(2) Uiso 1 1 d . . . . .
Mo1_3 Mo 0.68721(3) 0.06294(3) 0.36870(3) 0.02332(17) Uani 1 1 d . U . . .
Mo2_3 Mo 0.81532(4) 0.11863(3) 0.44793(3) 0.02500(18) Uani 1 1 d . U . . .
Mo3_3 Mo 0.91516(3) 0.22057(3) 0.44658(3) 0.0289(2) Uani 1 1 d . U . . .
Mo4_3 Mo 0.89001(4) 0.26667(3) 0.36657(3) 0.02775(19) Uani 1 1 d . U . . .
Mo5_3 Mo 0.76093(4) 0.21165(3) 0.28815(3) 0.02832(19) Uani 1 1 d . U . . .
Mo6_3 Mo 0.66027(3) 0.10955(3) 0.28949(3) 0.02615(19) Uani 1 1 d . U . . .
O1_3 O 0.7680(3) 0.0621(2) 0.3921(2) 0.0259(13) Uani 1 1 d . U . . .
O2_3 O 0.7392(3) 0.1442(2) 0.41715(19) 0.0197(12) Uani 1 1 d . U . . .
O3_3 O 0.8520(3) 0.1898(2) 0.4753(2) 0.0267(13) Uani 1 1 d . U . . .
O4_3 O 0.8565(2) 0.1444(2) 0.38818(19) 0.0170(11) Uani 1 1 d . U . . .
O5_3 O 0.9360(3) 0.2322(2) 0.3912(2) 0.0250(13) Uani 1 1 d . U . . .
O6_3 O 0.8257(3) 0.2317(2) 0.4134(2) 0.0197(12) Uani 1 1 d . U . . .
O7_3 O 0.8078(3) 0.2675(2) 0.3422(2) 0.0297(14) Uani 1 1 d . U . . .
O8_3 O 0.8370(3) 0.1857(2) 0.3187(2) 0.0202(12) Uani 1 1 d . U . . .
O9_3 O 0.7241(3) 0.1403(2) 0.2616(2) 0.0279(13) Uani 1 1 d . U . . .
O10_3 O 0.7183(3) 0.1858(2) 0.3488(2) 0.0209(12) Uani 1 1 d . U . . .
O12_3 O 0.6409(3) 0.0980(2) 0.3444(2) 0.0250(13) Uani 1 1 d . U . . .
O11_3 O 0.7511(2) 0.0975(2) 0.32143(19) 0.0173(12) Uani 1 1 d . U . . .
O13_3 O 0.6413(3) 0.0556(2) 0.4096(2) 0.0333(15) Uani 1 1 d . U . . .
O14_3 O 0.6712(3) 0.0055(2) 0.3216(3) 0.0389(17) Uani 1 1 d . U . . .
O15_3 O 0.7752(3) 0.1127(3) 0.4920(2) 0.0357(16) Uani 1 1 d . U . . .
O16_3 O 0.8791(3) 0.0953(3) 0.4504(2) 0.0398(17) Uani 1 1 d . U . . .
O17_3 O 0.9763(3) 0.1961(3) 0.4521(2) 0.0448(19) Uani 1 1 d . U . . .
O18_3 O 0.9321(3) 0.2801(3) 0.4899(2) 0.048(2) Uani 1 1 d . U . . .
O19_3 O 0.9044(3) 0.3245(2) 0.4118(3) 0.0423(18) Uani 1 1 d . U . . .
O20_3 O 0.9365(3) 0.2742(3) 0.3255(3) 0.0416(17) Uani 1 1 d . U . . .
O21_3 O 0.7998(4) 0.2161(3) 0.2427(3) 0.0446(18) Uani 1 1 d . U . . .
O22_3 O 0.6964(4) 0.2338(3) 0.2854(3) 0.0451(19) Uani 1 1 d . U . . .
O23_3 O 0.6008(3) 0.1354(3) 0.2834(3) 0.0466(19) Uani 1 1 d . U . . .
O24_3 O 0.6421(3) 0.0494(3) 0.2468(2) 0.0417(18) Uani 1 1 d . U . . .
C1_3 C 0.7095(4) 0.1820(3) 0.4469(3) 0.0225(18) Uani 1 1 d . U . . .
H1A_3 H 0.7267 0.1928 0.4801 0.027 Uiso 1 1 calc R U . . .
H1B_3 H 0.6642 0.1667 0.4437 0.027 Uiso 1 1 calc R U . . .
C2_3 C 0.7867(4) 0.2594(3) 0.4443(3) 0.030(2) Uani 1 1 d . U . . .
H2A_3 H 0.7879 0.2908 0.4398 0.036 Uiso 1 1 calc R U . . .
H2B_3 H 0.8036 0.2690 0.4773 0.036 Uiso 1 1 calc R U . . .
C3_3 C 0.6885(4) 0.2168(4) 0.3860(3) 0.0255(19) Uani 1 1 d . U . . .
H3A_3 H 0.6439 0.1991 0.3823 0.031 Uiso 1 1 calc R U . . .
H3B_3 H 0.6902 0.2488 0.3827 0.031 Uiso 1 1 calc R U . . .
C4_3 C 0.7184(4) 0.2289(3) 0.4356(3) 0.0210(17) Uani 1 1 d . U . . .
C5_3 C 0.6985(4) 0.2886(3) 0.5142(3) 0.0264(19) Uani 1 1 d . U . . .
C6_3 C 0.6538(5) 0.3229(3) 0.5370(3) 0.027(2) Uani 1 1 d . U . . .
H6A_3 H 0.6619 0.3520 0.5280 0.033 Uiso 1 1 calc R U . . .
H6B_3 H 0.6100 0.3035 0.5247 0.033 Uiso 1 1 calc R U . . .
C7_3 C 0.8879(4) 0.1133(3) 0.3522(3) 0.0229(18) Uani 1 1 d . U . . .
H7A_3 H 0.8849 0.0811 0.3555 0.027 Uiso 1 1 calc R U . . .
H7B_3 H 0.9327 0.1307 0.3571 0.027 Uiso 1 1 calc R U . . .
C8_3 C 0.8687(4) 0.1491(3) 0.2908(3) 0.0261(19) Uani 1 1 d . U . . .
H8A_3 H 0.9138 0.1655 0.2954 0.031 Uiso 1 1 calc R U . . .
H8B_3 H 0.8532 0.1380 0.2573 0.031 Uiso 1 1 calc R U . . .
C9_3 C 0.7918(4) 0.0710(3) 0.2916(3) 0.0218(18) Uani 1 1 d . U . . .
H9A_3 H 0.7764 0.0622 0.2584 0.026 Uiso 1 1 calc R U . . .
H9B_3 H 0.7899 0.0391 0.2953 0.026 Uiso 1 1 calc R U . . .
C10_3 C 0.8605(4) 0.1017(3) 0.3022(3) 0.0193(16) Uani 1 1 d . U . . .
C11_3 C 0.9563(4) 0.0763(3) 0.2698(3) 0.0224(18) Uani 1 1 d . U . . .
C12_3 C 0.9768(4) 0.0304(3) 0.2342(3) 0.0206(18) Uani 1 1 d . U . . .
H12A_3 H 0.9694 0.0029 0.2453 0.025 Uiso 1 1 calc R U . . .
H12B_3 H 0.9511 0.0179 0.2034 0.025 Uiso 1 1 calc R U . . .
N1_3 N 0.6829(3) 0.2622(3) 0.4674(3) 0.0223(15) Uani 1 1 d . U . . .
H1_3 H 0.6487 0.2650 0.4547 0.027 Uiso 1 1 calc R U . . .
N2_3 N 0.6618(4) 0.3415(3) 0.5882(3) 0.0361(19) Uani 1 1 d . U . . .
N3_3 N 0.7133(5) 0.3696(4) 0.6072(3) 0.048(2) Uani 1 1 d . U . . .
N4_3 N 0.7563(6) 0.3978(5) 0.6300(4) 0.085(4) Uani 1 1 d . U . . .
N5_3 N 0.8935(3) 0.0670(3) 0.2696(2) 0.0177(14) Uani 1 1 d . U . . .
H5_3 H 0.8707 0.0381 0.2486 0.021 Uiso 1 1 calc R U . . .
N6_3 N 1.0432(4) 0.0438(3) 0.2284(3) 0.036(2) Uani 1 1 d . U . . .
N7_3 N 1.0808(4) 0.0594(4) 0.2634(3) 0.046(2) Uani 1 1 d . U . . .
N8_3 N 1.1208(5) 0.0742(5) 0.2921(4) 0.073(4) Uani 1 1 d . U . . .
O25_3 O 0.7433(3) 0.2887(3) 0.5377(2) 0.0415(18) Uani 1 1 d . U . . .
O26_3 O 0.9944(3) 0.1149(2) 0.2953(2) 0.0311(15) Uani 1 1 d . U . . .
Mn1_4 Mn 0.05586(5) 0.66684(4) 0.13111(4) 0.0091(2) Uiso 1 1 d . . . . .
Mo1_4 Mo -0.05626(3) 0.56864(3) 0.12838(3) 0.01911(16) Uani 1 1 d . U . . .
Mo2_4 Mo 0.07164(4) 0.61573(3) 0.20805(3) 0.02123(17) Uani 1 1 d . U . . .
Mo3_4 Mo 0.18466(3) 0.71396(3) 0.21062(3) 0.02092(17) Uani 1 1 d . U . . .
Mo4_4 Mo 0.16693(3) 0.76495(3) 0.13335(3) 0.01982(16) Uani 1 1 d . U . . .
Mo5_4 Mo 0.03840(3) 0.71749(3) 0.05372(2) 0.01693(15) Uani 1 1 d . U . . .
Mo6_4 Mo -0.07268(3) 0.61963(3) 0.05166(2) 0.01542(15) Uani 1 1 d . U . . .
O1_4 O 0.0218(3) 0.5632(2) 0.1517(2) 0.0220(12) Uani 1 1 d . U . . .
O2_4 O 0.0062(2) 0.6516(2) 0.17566(18) 0.0140(11) Uani 1 1 d . U . . .
O3_4 O 0.1175(3) 0.6857(2) 0.2372(2) 0.0241(13) Uani 1 1 d . U . . .
O4_4 O 0.1192(3) 0.6381(2) 0.1501(2) 0.0204(12) Uani 1 1 d . U . . .
O5_4 O 0.2075(3) 0.7261(2) 0.1569(2) 0.0236(13) Uani 1 1 d . U . . .
O6_4 O 0.1022(3) 0.7368(2) 0.1799(2) 0.0206(12) Uani 1 1 d . U . . .
O7_4 O 0.0872(3) 0.7694(2) 0.1094(2) 0.0192(12) Uani 1 1 d . U . . .
O8_4 O 0.1035(2) 0.6808(2) 0.08509(19) 0.0157(11) Uani 1 1 d . U . . .
O9_4 O -0.0053(3) 0.6471(2) 0.0238(2) 0.0195(12) Uani 1 1 d . U . . .
O10_4 O -0.0090(2) 0.69463(19) 0.11077(19) 0.0166(11) Uani 1 1 d . U . . .
O11_4 O -0.0970(3) 0.6083(2) 0.1061(2) 0.0184(12) Uani 1 1 d . U . . .
O12_4 O 0.0072(3) 0.5971(2) 0.0815(2) 0.0174(12) Uani 1 1 d . U . . .
O13_4 O -0.0994(3) 0.5694(3) 0.1734(2) 0.0324(15) Uani 1 1 d . U . . .
O14_4 O -0.0826(3) 0.5099(2) 0.0848(2) 0.0264(14) Uani 1 1 d . U . . .
O15_4 O 0.0220(3) 0.6154(3) 0.2493(2) 0.0323(15) Uani 1 1 d . U . . .
O16_4 O 0.1254(3) 0.5847(2) 0.2152(2) 0.0323(15) Uani 1 1 d . U . . .
O17_4 O 0.2392(3) 0.6820(2) 0.2130(2) 0.0297(14) Uani 1 1 d . U . . .
O18_4 O 0.2096(3) 0.7721(2) 0.2556(2) 0.0321(15) Uani 1 1 d . U . . .
O19_4 O 0.1922(3) 0.8245(2) 0.1746(2) 0.0323(15) Uani 1 1 d . U . . .
O20_4 O 0.2090(3) 0.7628(2) 0.0877(2) 0.0293(14) Uani 1 1 d . U . . .
O21_4 O 0.0863(3) 0.7193(2) 0.0118(2) 0.0253(13) Uani 1 1 d . U . . .
O22_4 O -0.0190(3) 0.7463(2) 0.0473(2) 0.0221(13) Uani 1 1 d . U . . .
O23_4 O -0.1256(3) 0.6527(2) 0.0481(2) 0.0265(14) Uani 1 1 d . U . . .
O24_4 O -0.0987(3) 0.5603(2) 0.0083(2) 0.0263(14) Uani 1 1 d . U . . .
C1_4 C -0.0224(4) 0.6900(3) 0.2057(3) 0.0210(17) Uani 1 1 d . U . . .
H1A_4 H -0.0078 0.6985 0.2389 0.025 Uiso 1 1 calc R U . . .
H1B_4 H -0.0682 0.6763 0.2006 0.025 Uiso 1 1 calc R U . . .
C2_4 C 0.0633(4) 0.7659(3) 0.2087(3) 0.0206(17) Uani 1 1 d . U . . .
H2A_4 H 0.0694 0.7982 0.2050 0.025 Uiso 1 1 calc R U . . .
H2B_4 H 0.0767 0.7740 0.2420 0.025 Uiso 1 1 calc R U . . .
C3_4 C -0.0349(4) 0.7288(3) 0.1467(3) 0.0185(17) Uani 1 1 d . U . . .
H3A_4 H -0.0807 0.7150 0.1428 0.022 Uiso 1 1 calc R U . . .
H3B_4 H -0.0273 0.7612 0.1432 0.022 Uiso 1 1 calc R U . . .
C4_4 C -0.0073(4) 0.7388(3) 0.1969(3) 0.0190(16) Uani 1 1 d . U . . .
C5_4 C -0.0371(4) 0.7903(3) 0.2747(3) 0.0268(19) Uani 1 1 d . U . . .
C6_4 C -0.0770(5) 0.8283(4) 0.2972(3) 0.032(2) Uani 1 1 d . U . . .
H6A_4 H -0.0601 0.8596 0.2926 0.039 Uiso 1 1 calc R U . . .
H6B_4 H -0.1203 0.8137 0.2810 0.039 Uiso 1 1 calc R U . . .
C7_4 C 0.1438(4) 0.6029(3) 0.1130(3) 0.0225(17) Uani 1 1 d . U . . .
H7A_4 H 0.1354 0.5703 0.1162 0.027 Uiso 1 1 calc R U . . .
H7B_4 H 0.1897 0.6158 0.1164 0.027 Uiso 1 1 calc R U . . .
C8_4 C 0.1305(4) 0.6418(3) 0.0543(3) 0.0241(18) Uani 1 1 d . U . . .
H8A_4 H 0.1765 0.6550 0.0584 0.029 Uiso 1 1 calc R U . . .
H8B_4 H 0.1148 0.6334 0.0213 0.029 Uiso 1 1 calc R U . . .
C9_4 C 0.0453(4) 0.5673(3) 0.0523(3) 0.0199(17) Uani 1 1 d . U . . .
H9A_4 H 0.0313 0.5591 0.0190 0.024 Uiso 1 1 calc R U . . .
H9B_4 H 0.0390 0.5352 0.0561 0.024 Uiso 1 1 calc R U . . .
C10_4 C 0.1157(4) 0.5937(3) 0.0632(3) 0.0198(16) Uani 1 1 d . U . . .
C11_4 C 0.2037(4) 0.5625(3) 0.0209(3) 0.027(2) Uani 1 1 d . U . . .
C12_4 C 0.2177(4) 0.5148(3) -0.0156(4) 0.031(2) Uani 1 1 d . U . . .
H12A_4 H 0.2121 0.4886 -0.0029 0.038 Uiso 1 1 calc R U . . .
H12B_4 H 0.1875 0.5018 -0.0443 0.038 Uiso 1 1 calc R U . . .
N1_4 N -0.0410(3) 0.7743(3) 0.2281(2) 0.0199(15) Uani 1 1 d . U . . .
H1_4 H -0.0659 0.7858 0.2147 0.024 Uiso 1 1 calc R U . . .
N2_4 N -0.0780(6) 0.8408(4) 0.3474(3) 0.054(3) Uani 1 1 d . U . . .
N3_4 N -0.0281(7) 0.8628(5) 0.3710(4) 0.071(3) Uani 1 1 d . U . . .
N4_4 N 0.0139(8) 0.8833(6) 0.3978(5) 0.120(6) Uani 1 1 d . U . . .
N5_4 N 0.1435(3) 0.5562(3) 0.0289(3) 0.0227(16) Uani 1 1 d . U . . .
H5_4 H 0.1181 0.5266 0.0118 0.027 Uiso 1 1 calc R U . . .
N6_4 N 0.2812(3) 0.5241(3) -0.0279(3) 0.0331(19) Uani 1 1 d . U . . .
N7_4 N 0.3227(4) 0.5365(3) 0.0055(3) 0.038(2) Uani 1 1 d . U . . .
N8_4 N 0.3632(4) 0.5464(3) 0.0329(4) 0.048(2) Uani 1 1 d . U . . .
O25_4 O -0.0061(4) 0.7775(3) 0.2987(2) 0.043(2) Uani 1 1 d . U . . .
O26_4 O 0.2444(3) 0.6011(2) 0.0403(2) 0.0344(17) Uani 1 1 d . U . . .
N20_5 N 1.0327(4) 0.8840(3) 0.0703(3) 0.0384(19) Uani 1 1 d . U . . .
C21_5 C 1.0569(5) 0.9384(4) 0.0798(4) 0.040(2) Uani 1 1 d . U . . .
H21A_5 H 1.0533 0.9427 0.0499 0.048 Uiso 1 1 calc R U . . .
H21B_5 H 1.1017 0.9494 0.0924 0.048 Uiso 1 1 calc R U . . .
C22_5 C 1.0219(5) 0.9710(4) 0.1140(4) 0.046(3) Uani 1 1 d . U . . .
H22A_5 H 1.0352 0.9747 0.1461 0.055 Uiso 1 1 calc R U . . .
H22B_5 H 0.9766 0.9547 0.1063 0.055 Uiso 1 1 calc R U . . .
C23_5 C 1.0344(5) 1.0255(4) 0.1126(4) 0.045(3) Uani 1 1 d . U . . .
H23A_5 H 1.0203 1.0485 0.1409 0.053 Uiso 1 1 calc R U . . .
H23B_5 H 1.0800 1.0385 0.1145 0.053 Uiso 1 1 calc R U . . .
C24_5 C 1.0036(6) 1.0272(6) 0.0708(5) 0.061(3) Uani 1 1 d . U . . .
H24A_5 H 1.0171 1.0046 0.0424 0.091 Uiso 1 1 calc R U . . .
H24B_5 H 1.0150 1.0618 0.0727 0.091 Uiso 1 1 calc R U . . .
H24C_5 H 0.9581 1.0164 0.0695 0.091 Uiso 1 1 calc R U . . .
C25_5 C 0.9685(4) 0.8618(4) 0.0421(3) 0.035(2) Uani 1 1 d . U . . .
H25A_5 H 0.9382 0.8765 0.0627 0.042 Uiso 1 1 calc R U . . .
H25B_5 H 0.9574 0.8251 0.0343 0.042 Uiso 1 1 calc R U . . .
C26_5 C 0.9595(5) 0.8690(4) -0.0033(4) 0.042(2) Uani 1 1 d . U . . .
H26A_5 H 0.9905 0.8557 -0.0239 0.050 Uiso 1 1 calc R U . . .
H26B_5 H 0.9669 0.9054 0.0041 0.050 Uiso 1 1 calc R U . . .
C27_5 C 0.8925(5) 0.8414(5) -0.0296(4) 0.047(3) Uani 1 1 d . U . . .
H27A_5 H 0.8831 0.8062 -0.0323 0.057 Uiso 1 1 calc R U . . .
H27B_5 H 0.8623 0.8581 -0.0105 0.057 Uiso 1 1 calc R U . . .
C28_5 C 0.8832(6) 0.8407(6) -0.0777(4) 0.064(4) Uani 1 1 d . U . . .
H28A_5 H 0.8936 0.8754 -0.0756 0.096 Uiso 1 1 calc R U . . .
H28B_5 H 0.8396 0.8244 -0.0914 0.096 Uiso 1 1 calc R U . . .
H28C_5 H 0.9105 0.8218 -0.0977 0.096 Uiso 1 1 calc R U . . .
C29_5 C 1.0739(5) 0.8531(5) 0.0370(4) 0.050(3) Uani 1 1 d . U . . .
H29A_5 H 1.0528 0.8170 0.0267 0.060 Uiso 1 1 calc R U . . .
H29B_5 H 1.0735 0.8606 0.0087 0.060 Uiso 1 1 calc R U . . .
C30_5 C 1.1396(5) 0.8597(4) 0.0536(4) 0.042(3) Uani 1 1 d . U . . .
H30A_5 H 1.1412 0.8431 0.0756 0.051 Uiso 1 1 calc R U . . .
H30B_5 H 1.1593 0.8961 0.0711 0.051 Uiso 1 1 calc R U . . .
C31_5 C 1.1759(5) 0.8378(5) 0.0137(5) 0.057(3) Uani 1 1 d . U . . .
H31A_5 H 1.1546 0.8017 -0.0040 0.069 Uiso 1 1 calc R U . . .
H31B_5 H 1.1740 0.8549 -0.0077 0.069 Uiso 1 1 calc R U . . .
C32_5 C 1.2425(6) 0.8413(7) 0.0264(5) 0.082(5) Uani 1 1 d . U . . .
H32A_5 H 1.2663 0.8766 0.0379 0.123 Uiso 1 1 calc R U . . .
H32B_5 H 1.2592 0.8208 -0.0013 0.123 Uiso 1 1 calc R U . . .
H32C_5 H 1.2459 0.8290 0.0511 0.123 Uiso 1 1 calc R U . . .
C33_5 C 1.0266(5) 0.8736(4) 0.1148(4) 0.036(2) Uani 1 1 d . U . . .
H33A_5 H 0.9899 0.8849 0.1286 0.043 Uiso 1 1 calc R U . . .
H33B_5 H 1.0170 0.8366 0.1049 0.043 Uiso 1 1 calc R U . . .
C34_5 C 1.0811(5) 0.8970(4) 0.1534(4) 0.039(2) Uani 1 1 d . U . . .
H34A_5 H 1.1113 0.8755 0.1464 0.046 Uiso 1 1 calc R U . . .
H34B_5 H 1.1029 0.9306 0.1552 0.046 Uiso 1 1 calc R U . . .
C35_5 C 1.0582(5) 0.9021(5) 0.1997(4) 0.048(3) Uani 1 1 d . U . . .
H35A_5 H 1.0333 0.8688 0.1967 0.057 Uiso 1 1 calc R U . . .
H35B_5 H 1.0303 0.9255 0.2074 0.057 Uiso 1 1 calc R U . . .
C36_5 C 1.1111(6) 0.9218(5) 0.2397(4) 0.058(3) Uani 1 1 d . U . . .
H36A_5 H 1.1358 0.8968 0.2342 0.088 Uiso 1 1 calc R U . . .
H36B_5 H 1.0936 0.9277 0.2694 0.088 Uiso 1 1 calc R U . . .
H36C_5 H 1.1378 0.9535 0.2413 0.088 Uiso 1 1 calc R U . . .
N20_6 N 0.7374(5) 0.6167(4) 0.1902(4) 0.056(2) Uani 1 1 d . U . . .
C21_6 C 0.6944(7) 0.6467(5) 0.2170(6) 0.070(3) Uani 1 1 d . U . . .
H21A_6 H 0.6952 0.6450 0.2481 0.084 Uiso 1 1 calc R U . . .
H21B_6 H 0.7125 0.6824 0.2227 0.084 Uiso 1 1 calc R U . . .
C22_6 C 0.6304(7) 0.6344(6) 0.1983(6) 0.077(4) Uani 1 1 d . U . . .
H22A_6 H 0.6129 0.5974 0.1861 0.092 Uiso 1 1 calc R U . . .
H22B_6 H 0.6270 0.6448 0.1719 0.092 Uiso 1 1 calc R U . . .
C23_6 C 0.5916(6) 0.6633(6) 0.2394(6) 0.077(4) Uani 1 1 d . U . . .
H23A_6 H 0.5978 0.6551 0.2669 0.093 Uiso 1 1 calc R U . . .
H23B_6 H 0.6063 0.7002 0.2495 0.093 Uiso 1 1 calc R U . . .
C24_6 C 0.5230(6) 0.6457(7) 0.2197(6) 0.084(5) Uani 1 1 d . U . . .
H24A_6 H 0.5186 0.6462 0.1885 0.126 Uiso 1 1 calc R U . . .
H24B_6 H 0.5000 0.6683 0.2406 0.126 Uiso 1 1 calc R U . . .
H24C_6 H 0.5063 0.6113 0.2172 0.126 Uiso 1 1 calc R U . . .
C25_6 C 0.7530(5) 0.6259(4) 0.1475(5) 0.049(3) Uani 1 1 d . U . . .
H25A_6 H 0.7912 0.6140 0.1382 0.059 Uiso 1 1 calc R U . . .
H25B_6 H 0.7641 0.6628 0.1570 0.059 Uiso 1 1 calc R U . . .
C26_6 C 0.7058(5) 0.6029(4) 0.1044(4) 0.042(2) Uani 1 1 d . U . . .
H26A_6 H 0.6706 0.6194 0.1103 0.051 Uiso 1 1 calc R U . . .
H26B_6 H 0.6890 0.5665 0.0963 0.051 Uiso 1 1 calc R U . . .
C27_6 C 0.7376(6) 0.6103(4) 0.0643(5) 0.053(3) Uani 1 1 d . U . . .
H27A_6 H 0.7578 0.6467 0.0746 0.064 Uiso 1 1 calc R U . . .
H27B_6 H 0.7710 0.5919 0.0579 0.064 Uiso 1 1 calc R U . . .
C28_6 C 0.6954(7) 0.5931(5) 0.0196(5) 0.066(4) Uani 1 1 d . U . . .
H28A_6 H 0.6734 0.5576 0.0100 0.099 Uiso 1 1 calc R U . . .
H28B_6 H 0.7203 0.5966 -0.0049 0.099 Uiso 1 1 calc R U . . .
H28C_6 H 0.6650 0.6137 0.0245 0.099 Uiso 1 1 calc R U . . .
C29_6 C 0.7097(7) 0.5613(5) 0.1776(5) 0.067(3) Uani 1 1 d . U . . .
H29A_6 H 0.6690 0.5505 0.1579 0.081 Uiso 0.55(3) 1 calc R U P B 5
H29B_6 H 0.7022 0.5560 0.2066 0.081 Uiso 0.55(3) 1 calc R U P B 5
H29C_6 H 0.6944 0.5598 0.2067 0.081 Uiso 0.45(3) 1 calc R U P B 6
H29D_6 H 0.6719 0.5522 0.1552 0.081 Uiso 0.45(3) 1 calc R U P B 6
C30_6 C 0.7549(12) 0.5276(10) 0.1498(12) 0.051(6) Uani 0.55(3) 1 d . U P B 5
H30A_6 H 0.7665 0.5363 0.1231 0.062 Uiso 0.55(3) 1 calc R U P B 5
H30B_6 H 0.7937 0.5359 0.1710 0.062 Uiso 0.55(3) 1 calc R U P B 5
C31_6 C 0.7255(13) 0.4703(9) 0.1310(11) 0.057(7) Uani 0.55(3) 1 d . U P B 5
H31A_6 H 0.6840 0.4626 0.1132 0.069 Uiso 0.55(3) 1 calc R U P B 5
H31B_6 H 0.7522 0.4522 0.1090 0.069 Uiso 0.55(3) 1 calc R U P B 5
C32_6 C 0.7180(17) 0.4517(11) 0.1683(11) 0.085(11) Uani 0.55(3) 1 d . U P B 5
H32A_6 H 0.7590 0.4579 0.1852 0.128 Uiso 0.55(3) 1 calc R U P B 5
H32B_6 H 0.6985 0.4154 0.1543 0.128 Uiso 0.55(3) 1 calc R U P B 5
H32C_6 H 0.6914 0.4694 0.1901 0.128 Uiso 0.55(3) 1 calc R U P B 5
C30_6 C 0.736(3) 0.523(2) 0.160(2) 0.12(2) Uani 0.45(3) 1 d . U P B 6
H30C_6 H 0.7725 0.5291 0.1826 0.146 Uiso 0.45(3) 1 calc R U P B 6
H30D_6 H 0.7513 0.5223 0.1307 0.146 Uiso 0.45(3) 1 calc R U P B 6
C31_6 C 0.696(3) 0.4720(14) 0.1504(16) 0.086(12) Uani 0.45(3) 1 d . U P B 6
H31C_6 H 0.6580 0.4649 0.1284 0.104 Uiso 0.45(3) 1 calc R U P B 6
H31D_6 H 0.6816 0.4707 0.1799 0.104 Uiso 0.45(3) 1 calc R U P B 6
C32_6 C 0.734(2) 0.4311(15) 0.1282(17) 0.104(16) Uani 0.45(3) 1 d . U P B 6
H32D_6 H 0.7486 0.4332 0.0995 0.155 Uiso 0.45(3) 1 calc R U P B 6
H32E_6 H 0.7070 0.3974 0.1205 0.155 Uiso 0.45(3) 1 calc R U P B 6
H32F_6 H 0.7698 0.4374 0.1507 0.155 Uiso 0.45(3) 1 calc R U P B 6
C33_6 C 0.8031(6) 0.6377(6) 0.2212(5) 0.069(3) Uani 1 1 d . U . . .
H33A_6 H 0.8344 0.6243 0.2010 0.083 Uiso 1 1 calc R U . . .
H33B_6 H 0.8148 0.6749 0.2318 0.083 Uiso 1 1 calc R U . . .
C34_6 C 0.8075(8) 0.6261(8) 0.2625(6) 0.096(5) Uani 1 1 d . U . . .
H34A_6 H 0.7977 0.5891 0.2526 0.115 Uiso 1 1 calc R U . . .
H34B_6 H 0.7767 0.6394 0.2833 0.115 Uiso 1 1 calc R U . . .
C35_6 C 0.8759(8) 0.6507(10) 0.2905(6) 0.118(6) Uani 1 1 d . U . . .
H35A_6 H 0.9072 0.6383 0.2699 0.142 Uiso 1 1 calc R U . . .
H35B_6 H 0.8855 0.6879 0.3018 0.142 Uiso 1 1 calc R U . . .
C36_6 C 0.8775(9) 0.6353(10) 0.3330(7) 0.134(6) Uani 1 1 d . U . . .
H36A_6 H 0.8404 0.6405 0.3489 0.201 Uiso 1 1 calc R U . . .
H36B_6 H 0.9151 0.6561 0.3552 0.201 Uiso 1 1 calc R U . . .
H36C_6 H 0.8781 0.5997 0.3217 0.201 Uiso 1 1 calc R U . . .
N20_7 N 0.3599(3) 0.2786(3) 0.1270(2) 0.0292(16) Uani 1 1 d D U . . .
C21_7 C 0.3243(4) 0.3024(4) 0.1678(3) 0.033(2) Uani 1 1 d D U . . .
H21A_7 H 0.3375 0.2948 0.1944 0.040 Uiso 1 1 calc R U . . .
H21B_7 H 0.3372 0.3395 0.1782 0.040 Uiso 1 1 calc R U . . .
C22_7 C 0.2538(4) 0.2861(4) 0.1582(3) 0.034(2) Uani 1 1 d D U . . .
H22A_7 H 0.2396 0.2507 0.1547 0.041 Uiso 1 1 calc R U . . .
H22B_7 H 0.2401 0.2875 0.1283 0.041 Uiso 1 1 calc R U . . .
C23_7 C 0.2237(4) 0.3199(4) 0.1980(3) 0.046(3) Uani 1 1 d D U . . .
H23A_7 H 0.2403 0.3207 0.2282 0.055 Uiso 1 1 calc R U . . .
H23B_7 H 0.2355 0.3548 0.1998 0.055 Uiso 1 1 calc R U . . .
C24_7 C 0.1543(5) 0.3023(5) 0.1915(4) 0.054(3) Uani 1 1 d D U . . .
H24A_7 H 0.1376 0.3004 0.1612 0.082 Uiso 1 1 calc R U . . .
H24B_7 H 0.1373 0.3262 0.2168 0.082 Uiso 1 1 calc R U . . .
H24C_7 H 0.1423 0.2689 0.1922 0.082 Uiso 1 1 calc R U . . .
C25_7 C 0.3321(5) 0.2220(3) 0.1025(3) 0.032(2) Uani 1 1 d D U . . .
H25A_7 H 0.2878 0.2160 0.0905 0.038 Uiso 1 1 calc R U . . .
H25B_7 H 0.3544 0.2080 0.0751 0.038 Uiso 1 1 calc R U . . .
C26_7 C 0.3353(5) 0.1938(3) 0.1334(3) 0.042(2) Uani 1 1 d D U . . .
H26A_7 H 0.3193 0.2110 0.1633 0.050 Uiso 1 1 calc R U . . .
H26B_7 H 0.3794 0.1944 0.1408 0.050 Uiso 1 1 calc R U . . .
C27_7 C 0.2973(7) 0.1393(4) 0.1095(4) 0.064(3) Uani 1 1 d D U . . .
H27A_7 H 0.2522 0.1380 0.1057 0.076 Uiso 0.69(8) 1 calc R U P C 17
H27B_7 H 0.3099 0.1226 0.0781 0.076 Uiso 0.69(8) 1 calc R U P C 17
H27C_7 H 0.2573 0.1406 0.0954 0.076 Uiso 0.31(8) 1 calc R U P C 18
H27D_7 H 0.3195 0.1226 0.0830 0.076 Uiso 0.31(8) 1 calc R U P C 18
C28_7 C 0.310(2) 0.1135(12) 0.1402(8) 0.069(5) Uani 0.69(8) 1 d D U P C 17
H28A_7 H 0.2878 0.0777 0.1251 0.103 Uiso 0.69(8) 1 calc R U P C 17
H28B_7 H 0.2945 0.1291 0.1705 0.103 Uiso 0.69(8) 1 calc R U P C 17
H28C_7 H 0.3546 0.1168 0.1453 0.103 Uiso 0.69(8) 1 calc R U P C 17
C28_7 C 0.280(5) 0.104(2) 0.133(2) 0.068(5) Uani 0.31(8) 1 d D U P C 18
H28D_7 H 0.3180 0.0947 0.1403 0.101 Uiso 0.31(8) 1 calc R U P C 18
H28E_7 H 0.2497 0.0735 0.1112 0.101 Uiso 0.31(8) 1 calc R U P C 18
H28F_7 H 0.2625 0.1202 0.1614 0.101 Uiso 0.31(8) 1 calc R U P C 18
C29_7 C 0.4279(4) 0.2885(4) 0.1460(3) 0.033(2) Uani 1 1 d D U . . .
H29A_7 H 0.4458 0.3254 0.1610 0.040 Uiso 1 1 calc R U . . .
H29B_7 H 0.4293 0.2754 0.1707 0.040 Uiso 1 1 calc R U . . .
C30_7 C 0.4689(4) 0.2652(4) 0.1098(3) 0.038(2) Uani 1 1 d D U . . .
H30A_7 H 0.4611 0.2721 0.0818 0.045 Uiso 1 1 calc R U . . .
H30B_7 H 0.4577 0.2282 0.1000 0.045 Uiso 1 1 calc R U . . .
C31_7 C 0.5380(4) 0.2861(4) 0.1291(4) 0.045(3) Uani 1 1 d D U . . .
H31A_7 H 0.5506 0.3223 0.1349 0.054 Uiso 1 1 calc R U . . .
H31B_7 H 0.5448 0.2834 0.1595 0.054 Uiso 1 1 calc R U . . .
C32_7 C 0.5778(5) 0.2584(5) 0.0959(4) 0.051(3) Uani 1 1 d D U . . .
H32A_7 H 0.5748 0.2256 0.0974 0.077 Uiso 1 1 calc R U . . .
H32B_7 H 0.6214 0.2781 0.1046 0.077 Uiso 1 1 calc R U . . .
H32C_7 H 0.5634 0.2531 0.0639 0.077 Uiso 1 1 calc R U . . .
C33_7 C 0.3549(4) 0.3010(3) 0.0909(3) 0.0284(19) Uani 1 1 d D U . . .
H33A_7 H 0.3681 0.2794 0.0614 0.034 Uiso 1 1 calc R U . . .
H33B_7 H 0.3105 0.3000 0.0841 0.034 Uiso 1 1 calc R U . . .
C34_7 C 0.3930(5) 0.3546(3) 0.1054(3) 0.037(2) Uani 1 1 d D U . . .
H34A_7 H 0.4379 0.3550 0.1056 0.044 Uiso 1 1 calc R U . . .
H34B_7 H 0.3862 0.3755 0.1376 0.044 Uiso 1 1 calc R U . . .
C35_7 C 0.3754(5) 0.3775(3) 0.0720(4) 0.041(2) Uani 1 1 d D U . . .
H35A_7 H 0.3839 0.3574 0.0400 0.049 Uiso 1 1 calc R U . . .
H35B_7 H 0.3300 0.3755 0.0706 0.049 Uiso 1 1 calc R U . . .
C36_7 C 0.4103(6) 0.4311(4) 0.0867(5) 0.062(4) Uani 1 1 d D U . . .
H36A_7 H 0.4010 0.4514 0.1180 0.093 Uiso 1 1 calc R U . . .
H36B_7 H 0.3976 0.4439 0.0641 0.093 Uiso 1 1 calc R U . . .
H36C_7 H 0.4552 0.4333 0.0877 0.093 Uiso 1 1 calc R U . . .
N20_8 N 0.6090(3) 0.2861(3) 0.8704(3) 0.0327(17) Uani 1 1 d D U . . .
C21_8 C 0.6577(4) 0.3293(3) 0.8675(4) 0.032(2) Uani 1 1 d D U . . .
H21A_8 H 0.6808 0.3504 0.8992 0.039 Uiso 1 1 calc R U . . .
H21B_8 H 0.6881 0.3150 0.8468 0.039 Uiso 1 1 calc R U . . .
C22_8 C 0.6326(4) 0.3630(3) 0.8494(4) 0.040(2) Uani 1 1 d D U . . .
H22A_8 H 0.5985 0.3742 0.8674 0.048 Uiso 1 1 calc R U . . .
H22B_8 H 0.6149 0.3434 0.8161 0.048 Uiso 1 1 calc R U . . .
C23_8 C 0.6833(4) 0.4091(3) 0.8539(4) 0.042(3) Uani 1 1 d D U . . .
H23A_8 H 0.7043 0.4265 0.8866 0.051 Uiso 1 1 calc R U . . .
H23B_8 H 0.7150 0.3980 0.8331 0.051 Uiso 1 1 calc R U . . .
C24_8 C 0.6574(6) 0.4452(4) 0.8412(5) 0.058(3) Uani 1 1 d D U . . .
H24A_8 H 0.6387 0.4288 0.8082 0.086 Uiso 1 1 calc R U . . .
H24B_8 H 0.6910 0.4748 0.8456 0.086 Uiso 1 1 calc R U . . .
H24C_8 H 0.6253 0.4559 0.8613 0.086 Uiso 1 1 calc R U . . .
C25_8 C 0.5680(5) 0.2552(4) 0.8235(3) 0.045(2) Uani 1 1 d D U . . .
H25A_8 H 0.5366 0.2278 0.8268 0.054 Uiso 1 1 calc R U . . .
H25B_8 H 0.5451 0.2772 0.8165 0.054 Uiso 1 1 calc R U . . .
C26_8 C 0.6021(6) 0.2321(5) 0.7821(4) 0.065(4) Uani 1 1 d D U . . .
H26A_8 H 0.6201 0.2061 0.7865 0.078 Uiso 1 1 calc R U . . .
H26B_8 H 0.6368 0.2585 0.7805 0.078 Uiso 1 1 calc R U . . .
C27_8 C 0.5578(8) 0.2079(7) 0.7362(4) 0.101(6) Uani 1 1 d D U . . .
H27A_8 H 0.5224 0.1823 0.7383 0.121 Uiso 1 1 calc R U . . .
H27B_8 H 0.5408 0.2341 0.7314 0.121 Uiso 1 1 calc R U . . .
C28_8 C 0.5899(11) 0.1835(9) 0.6952(6) 0.158(10) Uani 1 1 d D U . . .
H28A_8 H 0.5588 0.1589 0.6689 0.237 Uiso 1 1 calc R U . . .
H28B_8 H 0.6182 0.1662 0.7038 0.237 Uiso 1 1 calc R U . . .
H28C_8 H 0.6139 0.2092 0.6858 0.237 Uiso 1 1 calc R U . . .
C29_8 C 0.6437(4) 0.2533(3) 0.8833(4) 0.032(2) Uani 1 1 d D U . . .
H29A_8 H 0.6712 0.2410 0.8591 0.039 Uiso 1 1 calc R U . . .
H29B_8 H 0.6707 0.2743 0.9136 0.039 Uiso 1 1 calc R U . . .
C30_8 C 0.6015(4) 0.2083(3) 0.8878(4) 0.035(2) Uani 1 1 d D U . . .
H30A_8 H 0.5779 0.1850 0.8568 0.042 Uiso 1 1 calc R U . . .
H30B_8 H 0.5709 0.2199 0.9097 0.042 Uiso 1 1 calc R U . . .
C31_8 C 0.6389(5) 0.1805(4) 0.9060(4) 0.046(3) Uani 1 1 d D U . . .
H31A_8 H 0.6675 0.1672 0.8831 0.055 Uiso 1 1 calc R U . . .
H31B_8 H 0.6646 0.2046 0.9360 0.055 Uiso 1 1 calc R U . . .
C32_8 C 0.5982(6) 0.1380(5) 0.9137(6) 0.070(4) Uani 1 1 d D U . . .
H32A_8 H 0.5709 0.1151 0.8846 0.105 Uiso 1 1 calc R U . . .
H32B_8 H 0.5726 0.1514 0.9386 0.105 Uiso 1 1 calc R U . . .
H32C_8 H 0.6242 0.1197 0.9230 0.105 Uiso 1 1 calc R U . . .
C33_8 C 0.5670(4) 0.3063(4) 0.9075(3) 0.039(2) Uani 1 1 d D U . . .
H33A_8 H 0.5513 0.3323 0.9015 0.047 Uiso 1 1 calc R U . . .
H33B_8 H 0.5305 0.2783 0.9034 0.047 Uiso 1 1 calc R U . . .
C34_8 C 0.5959(4) 0.3289(4) 0.9581(3) 0.038(2) Uani 1 1 d D U . . .
H34A_8 H 0.6372 0.3521 0.9617 0.045 Uiso 1 1 calc R U . . .
H34B_8 H 0.6024 0.3017 0.9673 0.045 Uiso 1 1 calc R U . . .
C35_8 C 0.5537(5) 0.3578(4) 0.9902(4) 0.048(3) Uani 1 1 d D U . . .
H35A_8 H 0.5550 0.3893 0.9858 0.057 Uiso 1 1 calc R U . . .
H35B_8 H 0.5101 0.3370 0.9812 0.057 Uiso 1 1 calc R U . . .
C36_8 C 0.5730(6) 0.3705(5) 1.0405(4) 0.069(4) Uani 1 1 d D U . . .
H36A_8 H 0.5734 0.3395 1.0447 0.104 Uiso 1 1 calc R U . . .
H36B_8 H 0.5434 0.3871 1.0597 0.104 Uiso 1 1 calc R U . . .
H36C_8 H 0.6149 0.3933 1.0502 0.104 Uiso 1 1 calc R U . . .
N20_9 N 0.8714(4) 0.2398(4) 0.6156(3) 0.067(3) Uani 1 1 d D U . . .
C21_9 C 0.8916(7) 0.2963(4) 0.6447(4) 0.071(3) Uani 1 1 d D U . . .
H21A_9 H 0.8623 0.3056 0.6682 0.085 Uiso 1 1 calc R U . . .
H21B_9 H 0.9335 0.3043 0.6621 0.085 Uiso 1 1 calc R U . . .
C22_9 C 0.8946(8) 0.3288(6) 0.6172(6) 0.091(4) Uani 1 1 d D U . . .
H22A_9 H 0.8526 0.3224 0.6008 0.110 Uiso 1 1 calc R U . . .
H22B_9 H 0.9232 0.3194 0.5931 0.110 Uiso 1 1 calc R U . . .
C23_9 C 0.9175(11) 0.3849(6) 0.6491(7) 0.134(8) Uani 1 1 d D U . . .
H23A_9 H 0.8891 0.3917 0.6736 0.161 Uiso 0.55(6) 1 calc R U P D 19
H23B_9 H 0.9588 0.3890 0.6653 0.161 Uiso 0.55(6) 1 calc R U P D 19
H23C_9 H 0.8864 0.3987 0.6693 0.161 Uiso 0.45(6) 1 calc R U P D 20
H23D_9 H 0.9585 0.3937 0.6680 0.161 Uiso 0.45(6) 1 calc R U P D 20
C24_9 C 0.9252(17) 0.4274(14) 0.6338(17) 0.096(13) Uani 0.55(6) 1 d D U P D 19
H24A_9 H 0.9493 0.4208 0.6071 0.143 Uiso 0.55(6) 1 calc R U P D 19
H24B_9 H 0.9472 0.4589 0.6599 0.143 Uiso 0.55(6) 1 calc R U P D 19
H24C_9 H 0.8839 0.4303 0.6245 0.143 Uiso 0.55(6) 1 calc R U P D 19
C24_9 C 0.921(3) 0.397(3) 0.607(2) 0.15(2) Uani 0.45(6) 1 d D U P D 20
H24D_9 H 0.8872 0.3741 0.5827 0.227 Uiso 0.45(6) 1 calc R U P D 20
H24E_9 H 0.9615 0.3941 0.5955 0.227 Uiso 0.45(6) 1 calc R U P D 20
H24F_9 H 0.9178 0.4321 0.6161 0.227 Uiso 0.45(6) 1 calc R U P D 20
C25_9 C 0.9196(8) 0.2330(14) 0.5806(6) 0.066(6) Uani 0.63(4) 1 d D U P E 11
H25A_9 H 0.9088 0.1972 0.5580 0.079 Uiso 0.63(4) 1 calc R U P E 11
H25B_9 H 0.9151 0.2534 0.5626 0.079 Uiso 0.63(4) 1 calc R U P E 11
C26_9 C 0.9876(8) 0.2468(14) 0.6001(8) 0.068(8) Uani 0.63(4) 1 d D U P E 11
H26A_9 H 0.9923 0.2307 0.6221 0.082 Uiso 0.63(4) 1 calc R U P E 11
H26B_9 H 1.0017 0.2839 0.6180 0.082 Uiso 0.63(4) 1 calc R U P E 11
C27_9 C 1.0289(9) 0.2300(13) 0.5611(7) 0.061(8) Uani 0.63(4) 1 d D U P E 11
H27A_9 H 1.0122 0.1935 0.5416 0.074 Uiso 0.63(4) 1 calc R U P E 11
H27B_9 H 1.0266 0.2483 0.5408 0.074 Uiso 0.63(4) 1 calc R U P E 11
C28_9 C 1.0952(9) 0.2389(17) 0.5789(12) 0.099(13) Uani 0.63(4) 1 d D U P E 11
H28A_9 H 1.1131 0.2752 0.5964 0.149 Uiso 0.63(4) 1 calc R U P E 11
H28B_9 H 1.1185 0.2259 0.5523 0.149 Uiso 0.63(4) 1 calc R U P E 11
H28C_9 H 1.0979 0.2215 0.5996 0.149 Uiso 0.63(4) 1 calc R U P E 11
C25_9 C 0.9023(18) 0.207(2) 0.5761(10) 0.070(8) Uani 0.37(4) 1 d D U P E 12
H25C_9 H 0.8854 0.1711 0.5703 0.084 Uiso 0.37(4) 1 calc R U P E 12
H25D_9 H 0.8917 0.2110 0.5469 0.084 Uiso 0.37(4) 1 calc R U P E 12
C26_9 C 0.9725(17) 0.220(2) 0.5873(13) 0.063(11) Uani 0.37(4) 1 d D U P E 12
H26C_9 H 0.9826 0.2178 0.6174 0.076 Uiso 0.37(4) 1 calc R U P E 12
H26D_9 H 0.9891 0.2558 0.5921 0.076 Uiso 0.37(4) 1 calc R U P E 12
C27_9 C 1.0066(19) 0.187(2) 0.5502(11) 0.072(14) Uani 0.37(4) 1 d D U P E 12
H27C_9 H 0.9930 0.1523 0.5476 0.087 Uiso 0.37(4) 1 calc R U P E 12
H27D_9 H 0.9935 0.1872 0.5195 0.087 Uiso 0.37(4) 1 calc R U P E 12
C28_9 C 1.0757(19) 0.203(3) 0.5592(18) 0.085(16) Uani 0.37(4) 1 d D U P E 12
H28D_9 H 1.0893 0.2401 0.5737 0.128 Uiso 0.37(4) 1 calc R U P E 12
H28E_9 H 1.0931 0.1904 0.5294 0.128 Uiso 0.37(4) 1 calc R U P E 12
H28F_9 H 1.0904 0.1894 0.5804 0.128 Uiso 0.37(4) 1 calc R U P E 12
C29_9 C 0.8729(6) 0.2137(4) 0.6491(4) 0.064(3) Uani 1 1 d D U . . .
H29A_9 H 0.9165 0.2221 0.6636 0.077 Uiso 1 1 calc R U . . .
H29B_9 H 0.8477 0.2278 0.6745 0.077 Uiso 1 1 calc R U . . .
C30_9 C 0.8488(8) 0.1572(4) 0.6269(5) 0.089(5) Uani 1 1 d D U . . .
H30A_9 H 0.8718 0.1429 0.6000 0.107 Uiso 1 1 calc R U . . .
H30B_9 H 0.8041 0.1484 0.6148 0.107 Uiso 1 1 calc R U . . .
C31_9 C 0.8566(9) 0.1336(5) 0.6619(5) 0.094(5) Uani 1 1 d D U . . .
H31A_9 H 0.9010 0.1440 0.6754 0.112 Uiso 1 1 calc R U . . .
H31B_9 H 0.8316 0.1464 0.6879 0.112 Uiso 1 1 calc R U . . .
C32_9 C 0.8361(10) 0.0777(5) 0.6391(7) 0.126(8) Uani 1 1 d D U . . .
H32A_9 H 0.8260 0.0644 0.6630 0.190 Uiso 1 1 calc R U . . .
H32B_9 H 0.8699 0.0642 0.6230 0.190 Uiso 1 1 calc R U . . .
H32C_9 H 0.7991 0.0675 0.6162 0.190 Uiso 1 1 calc R U . . .
C33_9 C 0.8061(5) 0.2267(6) 0.5902(4) 0.067(4) Uani 1 1 d D U . . .
H33A_9 H 0.8079 0.2425 0.5674 0.081 Uiso 1 1 calc R U . . .
H33B_9 H 0.7928 0.1897 0.5721 0.081 Uiso 1 1 calc R U . . .
C34_9 C 0.7569(5) 0.2431(5) 0.6218(4) 0.067(4) Uani 1 1 d D U . . .
H34A_9 H 0.7608 0.2796 0.6313 0.081 Uiso 1 1 calc R U . . .
H34B_9 H 0.7636 0.2373 0.6506 0.081 Uiso 1 1 calc R U . . .
C35_9 C 0.6914(6) 0.2135(5) 0.5964(6) 0.078(4) Uani 1 1 d D U . . .
H35A_9 H 0.6600 0.2274 0.6161 0.094 Uiso 1 1 calc R U . . .
H35B_9 H 0.6858 0.2175 0.5666 0.094 Uiso 1 1 calc R U . . .
C36_9 C 0.6809(9) 0.1591(5) 0.5863(8) 0.119(7) Uani 1 1 d D U . . .
H36A_9 H 0.7159 0.1466 0.5715 0.178 Uiso 1 1 calc R U . . .
H36B_9 H 0.6420 0.1403 0.5651 0.178 Uiso 1 1 calc R U . . .
H36C_9 H 0.6778 0.1545 0.6157 0.178 Uiso 1 1 calc R U . . .
N20_10 N 0.8777(3) 0.7291(3) 0.6265(3) 0.0406(19) Uani 1 1 d D U . . .
C21_10 C 0.8424(4) 0.7599(4) 0.6108(4) 0.044(2) Uani 1 1 d D U . . .
H21A_10 H 0.8168 0.7376 0.5803 0.053 Uiso 1 1 calc R U . . .
H21B_10 H 0.8136 0.7722 0.6340 0.053 Uiso 1 1 calc R U . . .
C22_10 C 0.8846(5) 0.8046(4) 0.6057(4) 0.051(3) Uani 1 1 d D U . . .
H22A_10 H 0.9197 0.7941 0.5887 0.061 Uiso 1 1 calc R U . . .
H22B_10 H 0.9022 0.8313 0.6372 0.061 Uiso 1 1 calc R U . . .
C23_10 C 0.8475(7) 0.8254(6) 0.5787(7) 0.091(5) Uani 1 1 d D U . . .
H23A_10 H 0.8295 0.7986 0.5474 0.109 Uiso 1 1 calc R U . . .
H23B_10 H 0.8127 0.8363 0.5959 0.109 Uiso 1 1 calc R U . . .
C24_10 C 0.8890(9) 0.8690(7) 0.5732(9) 0.129(8) Uani 1 1 d D U . . .
H24A_10 H 0.9296 0.8783 0.5920 0.193 Uiso 1 1 calc R U . . .
H24B_10 H 0.8699 0.8977 0.5839 0.193 Uiso 1 1 calc R U . . .
H24C_10 H 0.8949 0.8596 0.5400 0.193 Uiso 1 1 calc R U . . .
C25_10 C 0.9198(5) 0.7065(5) 0.5903(3) 0.055(3) Uani 1 1 d D U . . .
H25A_10 H 0.9560 0.7343 0.5933 0.066 Uiso 0.52(4) 1 calc R U P F 13
H25B_10 H 0.9363 0.6827 0.5996 0.066 Uiso 0.52(4) 1 calc R U P F 13
H25C_10 H 0.9594 0.7321 0.5952 0.066 Uiso 0.48(4) 1 calc R U P F 14
H25D_10 H 0.9301 0.6775 0.5946 0.066 Uiso 0.48(4) 1 calc R U P F 14
C26_10 C 0.8945(12) 0.6791(12) 0.5390(5) 0.049(9) Uiso 0.52(4) 1 d D . P F 13
H26A_10 H 0.8907 0.7038 0.5256 0.058 Uiso 0.52(4) 1 calc R U P F 13
H26B_10 H 0.8525 0.6569 0.5352 0.058 Uiso 0.52(4) 1 calc R U P F 13
C27_10 C 0.9389(11) 0.6477(9) 0.5133(7) 0.045(7) Uiso 0.52(4) 1 d D . P F 13
H27A_10 H 0.9825 0.6682 0.5235 0.054 Uiso 0.52(4) 1 calc R U P F 13
H27B_10 H 0.9348 0.6181 0.5213 0.054 Uiso 0.52(4) 1 calc R U P F 13
C28_10 C 0.9244(16) 0.6302(12) 0.4616(7) 0.068(10) Uiso 0.52(4) 1 d D . P F 13
H28A_10 H 0.8817 0.6088 0.4514 0.103 Uiso 0.52(4) 1 calc R U P F 13
H28B_10 H 0.9539 0.6108 0.4457 0.103 Uiso 0.52(4) 1 calc R U P F 13
H28C_10 H 0.9280 0.6595 0.4537 0.103 Uiso 0.52(4) 1 calc R U P F 13
C26_10 C 0.8879(14) 0.6889(15) 0.5407(5) 0.056(10) Uiso 0.48(4) 1 d D . P F 14
H26C_10 H 0.8820 0.7189 0.5360 0.067 Uiso 0.48(4) 1 calc R U P F 14
H26D_10 H 0.8460 0.6670 0.5378 0.067 Uiso 0.48(4) 1 calc R U P F 14
C27_10 C 0.9227(14) 0.6601(12) 0.5014(8) 0.061(10) Uiso 0.48(4) 1 d D . P F 14
H27C_10 H 0.9646 0.6825 0.5050 0.073 Uiso 0.48(4) 1 calc R U P F 14
H27D_10 H 0.9291 0.6309 0.5071 0.073 Uiso 0.48(4) 1 calc R U P F 14
C28_10 C 0.8958(16) 0.6410(12) 0.4517(8) 0.063(10) Uiso 0.48(4) 1 d D . P F 14
H28D_10 H 0.8749 0.6050 0.4404 0.095 Uiso 0.48(4) 1 calc R U P F 14
H28E_10 H 0.9293 0.6454 0.4326 0.095 Uiso 0.48(4) 1 calc R U P F 14
H28F_10 H 0.8655 0.6597 0.4490 0.095 Uiso 0.48(4) 1 calc R U P F 14
C29_10 C 0.8290(4) 0.6865(3) 0.6306(4) 0.037(2) Uani 1 1 d D U . . .
H29A_10 H 0.7952 0.7006 0.6468 0.045 Uiso 1 1 calc R U . . .
H29B_10 H 0.8105 0.6617 0.5986 0.045 Uiso 1 1 calc R U . . .
C30_10 C 0.8526(5) 0.6587(4) 0.6565(4) 0.049(3) Uani 1 1 d D U . . .
H30A_10 H 0.8641 0.6814 0.6902 0.058 Uiso 1 1 calc R U . . .
H30B_10 H 0.8906 0.6488 0.6439 0.058 Uiso 1 1 calc R U . . .
C31_10 C 0.8030(5) 0.6117(4) 0.6514(4) 0.050(3) Uani 1 1 d D U . . .
H31A_10 H 0.7647 0.6218 0.6632 0.061 Uiso 1 1 calc R U . . .
H31B_10 H 0.7922 0.5890 0.6176 0.061 Uiso 1 1 calc R U . . .
C32_10 C 0.8229(8) 0.5835(6) 0.6769(6) 0.086(5) Uani 1 1 d D U . . .
H32A_10 H 0.8612 0.5737 0.6659 0.129 Uiso 1 1 calc R U . . .
H32B_10 H 0.7899 0.5532 0.6712 0.129 Uiso 1 1 calc R U . . .
H32C_10 H 0.8311 0.6050 0.7107 0.129 Uiso 1 1 calc R U . . .
C33_10 C 0.9181(4) 0.7621(4) 0.6730(3) 0.046(3) Uani 1 1 d D U . . .
H33A_10 H 0.9507 0.7879 0.6683 0.056 Uiso 1 1 calc R U . . .
H33B_10 H 0.9395 0.7410 0.6828 0.056 Uiso 1 1 calc R U . . .
C34_10 C 0.8827(5) 0.7887(4) 0.7123(3) 0.046(3) Uani 1 1 d D U . . .
H34A_10 H 0.8443 0.7643 0.7123 0.056 Uiso 1 1 calc R U . . .
H34B_10 H 0.8699 0.8159 0.7062 0.056 Uiso 1 1 calc R U . . .
C35_10 C 0.9211(6) 0.8115(5) 0.7606(3) 0.068(4) Uani 1 1 d D U . . .
H35A_10 H 0.9327 0.7842 0.7672 0.081 Uiso 1 1 calc R U . . .
H35B_10 H 0.9602 0.8351 0.7603 0.081 Uiso 1 1 calc R U . . .
C36_10 C 0.8868(7) 0.8390(5) 0.7987(4) 0.079(4) Uani 1 1 d D U . . .
H36A_10 H 0.8825 0.8699 0.7958 0.119 Uiso 1 1 calc R U . . .
H36B_10 H 0.9101 0.8477 0.8293 0.119 Uiso 1 1 calc R U . . .
H36C_10 H 0.8453 0.8174 0.7961 0.119 Uiso 1 1 calc R U . . .
N20_11 N 0.5114(7) 0.5942(4) 0.3651(4) 0.098(4) Uani 1 1 d D U . . .
C21_11 C 0.514(2) 0.5614(14) 0.3134(7) 0.130(10) Uiso 0.534(13) 1 d D U P G 7
H21A_11 H 0.4682 0.5524 0.3028 0.155 Uiso 0.534(13) 1 calc R U P G 7
H21B_11 H 0.5307 0.5891 0.3036 0.155 Uiso 0.534(13) 1 calc R U P G 7
C22_11 C 0.530(2) 0.5192(14) 0.2729(13) 0.154(13) Uiso 0.534(13) 1 d D U P G 7
H22A_11 H 0.4887 0.4969 0.2575 0.185 Uiso 0.534(13) 1 calc R U P G 7
H22B_11 H 0.5480 0.5014 0.2893 0.185 Uiso 0.534(13) 1 calc R U P G 7
C23_11 C 0.5682(18) 0.5108(12) 0.2309(12) 0.117(10) Uiso 0.534(13) 1 d D U P G
7
H23A_11 H 0.5573 0.5291 0.2123 0.141 Uiso 0.534(13) 1 calc R U P G 7
H23B_11 H 0.6136 0.5230 0.2418 0.141 Uiso 0.534(13) 1 calc R U P G 7
C24_11 C 0.5512(17) 0.4555(12) 0.2021(13) 0.110(10) Uiso 0.534(13) 1 d D U P G
7
H24A_11 H 0.5607 0.4379 0.2213 0.165 Uiso 0.534(13) 1 calc R U P G 7
H24B_11 H 0.5752 0.4478 0.1752 0.165 Uiso 0.534(13) 1 calc R U P G 7
H24C_11 H 0.5064 0.4444 0.1906 0.165 Uiso 0.534(13) 1 calc R U P G 7
C21_11 C 0.4714(13) 0.5676(8) 0.3167(7) 0.062(7) Uiso 0.466(13) 1 d D U P G 8
H21C_11 H 0.4331 0.5803 0.3199 0.075 Uiso 0.466(13) 1 calc R U P G 8
H21D_11 H 0.4949 0.5796 0.2950 0.075 Uiso 0.466(13) 1 calc R U P G 8
C22_11 C 0.4507(12) 0.5106(8) 0.2923(8) 0.055(6) Uiso 0.466(13) 1 d D U P G 8
H22C_11 H 0.4258 0.4980 0.3130 0.066 Uiso 0.466(13) 1 calc R U P G 8
H22D_11 H 0.4884 0.4972 0.2886 0.066 Uiso 0.466(13) 1 calc R U P G 8
C23_11 C 0.4118(9) 0.4891(10) 0.2438(8) 0.053(6) Uiso 0.466(13) 1 d D U P G 8
H23C_11 H 0.4292 0.5104 0.2271 0.064 Uiso 0.466(13) 1 calc R U P G 8
H23D_11 H 0.4178 0.4549 0.2258 0.064 Uiso 0.466(13) 1 calc R U P G 8
C24_11 C 0.3440(9) 0.4854(10) 0.2428(10) 0.055(6) Uiso 0.466(13) 1 d D U P G 8
H24D_11 H 0.3241 0.4580 0.2517 0.082 Uiso 0.466(13) 1 calc R U P G 8
H24E_11 H 0.3261 0.4784 0.2110 0.082 Uiso 0.466(13) 1 calc R U P G 8
H24F_11 H 0.3369 0.5173 0.2650 0.082 Uiso 0.466(13) 1 calc R U P G 8
C25_11 C 0.4999(8) 0.6468(5) 0.3838(5) 0.096(5) Uani 1 1 d D U . . .
H25A_11 H 0.4544 0.6433 0.3791 0.115 Uiso 1 1 calc R U . . .
H25B_11 H 0.5135 0.6631 0.4181 0.115 Uiso 1 1 calc R U . . .
C26_11 C 0.5318(9) 0.6817(5) 0.3623(6) 0.106(6) Uani 1 1 d D U . . .
H26A_11 H 0.5181 0.6664 0.3281 0.128 Uiso 1 1 calc R U . . .
H26B_11 H 0.5776 0.6862 0.3671 0.128 Uiso 1 1 calc R U . . .
C27_11 C 0.5165(9) 0.7328(5) 0.3843(6) 0.099(6) Uani 1 1 d D U . . .
H27A_11 H 0.4707 0.7279 0.3792 0.119 Uiso 1 1 calc R U . . .
H27B_11 H 0.5295 0.7474 0.4186 0.119 Uiso 1 1 calc R U . . .
C28_11 C 0.5469(13) 0.7690(8) 0.3653(9) 0.167(11) Uani 1 1 d D U . . .
H28A_11 H 0.5924 0.7750 0.3710 0.251 Uiso 1 1 calc R U . . .
H28B_11 H 0.5348 0.8009 0.3808 0.251 Uiso 1 1 calc R U . . .
H28C_11 H 0.5337 0.7553 0.3314 0.251 Uiso 1 1 calc R U . . .
C29_11 C 0.5821(8) 0.6023(17) 0.3724(13) 0.089(9) Uiso 0.48(3) 1 d D U P G 9
H29A_11 H 0.5890 0.5689 0.3678 0.107 Uiso 0.48(3) 1 calc R U P G 9
H29B_11 H 0.5975 0.6092 0.3455 0.107 Uiso 0.48(3) 1 calc R U P G 9
C30_11 C 0.6272(15) 0.6399(12) 0.4149(10) 0.062(7) Uiso 0.48(3) 1 d D U P G 9
H30A_11 H 0.6034 0.6435 0.4420 0.075 Uiso 0.48(3) 1 calc R U P G 9
H30B_11 H 0.6336 0.6725 0.4117 0.075 Uiso 0.48(3) 1 calc R U P G 9
C31_11 C 0.6920(13) 0.6380(14) 0.4313(18) 0.101(8) Uiso 0.48(3) 1 d D U P G 9
H31A_11 H 0.6852 0.6170 0.4496 0.122 Uiso 0.48(3) 1 calc R U P G 9
H31B_11 H 0.7089 0.6187 0.4026 0.122 Uiso 0.48(3) 1 calc R U P G 9
C32_11 C 0.743(2) 0.6827(14) 0.4592(15) 0.103(8) Uiso 0.48(3) 1 d D U P G 9
H32A_11 H 0.7574 0.7014 0.4400 0.154 Uiso 0.48(3) 1 calc R U P G 9
H32B_11 H 0.7778 0.6718 0.4690 0.154 Uiso 0.48(3) 1 calc R U P G 9
H32C_11 H 0.7276 0.7046 0.4870 0.154 Uiso 0.48(3) 1 calc R U P G 9
C29_11 C 0.5772(11) 0.587(2) 0.3614(11) 0.116(11) Uiso 0.52(3) 1 d D U P G 10
H29C_11 H 0.5785 0.5516 0.3503 0.139 Uiso 0.52(3) 1 calc R U P G 10
H29D_11 H 0.5991 0.6025 0.3410 0.139 Uiso 0.52(3) 1 calc R U P G 10
C30_11 C 0.6025(13) 0.6173(14) 0.4127(10) 0.080(8) Uiso 0.52(3) 1 d D U P G 10
H30C_11 H 0.6010 0.5955 0.4300 0.096 Uiso 0.52(3) 1 calc R U P G 10
H30D_11 H 0.5807 0.6441 0.4284 0.096 Uiso 0.52(3) 1 calc R U P G 10
C31_11 C 0.6695(16) 0.6389(13) 0.4062(12) 0.097(8) Uiso 0.52(3) 1 d D U P G 10
H31C_11 H 0.6880 0.6108 0.3877 0.117 Uiso 0.52(3) 1 calc R U P G 10
H31D_11 H 0.6687 0.6601 0.3884 0.117 Uiso 0.52(3) 1 calc R U P G 10
C32_11 C 0.709(2) 0.6696(16) 0.4521(12) 0.100(7) Uiso 0.52(3) 1 d D U P G 10
H32D_11 H 0.7210 0.7050 0.4563 0.150 Uiso 0.52(3) 1 calc R U P G 10
H32E_11 H 0.7463 0.6572 0.4528 0.150 Uiso 0.52(3) 1 calc R U P G 10
H32F_11 H 0.6850 0.6669 0.4774 0.150 Uiso 0.52(3) 1 calc R U P G 10
C33_11 C 0.4792(7) 0.5655(5) 0.3931(5) 0.092(4) Uani 1 1 d D U . . .
H33A_11 H 0.4864 0.5312 0.3802 0.110 Uiso 1 1 calc R U . . .
H33B_11 H 0.4993 0.5828 0.4261 0.110 Uiso 1 1 calc R U . . .
C34_11 C 0.4100(8) 0.5608(7) 0.3930(8) 0.122(5) Uani 1 1 d D U . . .
H34A_11 H 0.3911 0.5537 0.3611 0.147 Uiso 1 1 calc R U . . .
H34B_11 H 0.4027 0.5933 0.4149 0.147 Uiso 1 1 calc R U . . .
C35_11 C 0.3786(9) 0.5194(7) 0.4073(8) 0.123(5) Uani 1 1 d D U . . .
H35A_11 H 0.3869 0.4872 0.3859 0.148 Uiso 1 1 calc R U . . .
H35B_11 H 0.3971 0.5270 0.4394 0.148 Uiso 1 1 calc R U . . .
C36_11 C 0.3108(9) 0.5133(8) 0.4065(8) 0.138(6) Uani 1 1 d D U . . .
H36A_11 H 0.3022 0.5423 0.4322 0.207 Uiso 1 1 calc R U . . .
H36B_11 H 0.2919 0.4823 0.4104 0.207 Uiso 1 1 calc R U . . .
H36C_11 H 0.2930 0.5112 0.3764 0.207 Uiso 1 1 calc R U . . .
N20_12 N 0.9358(4) 0.4039(3) 0.1178(3) 0.050(2) Uani 1 1 d D U . . .
C21_12 C 0.9075(6) 0.4420(5) 0.1560(4) 0.061(3) Uani 1 1 d D U . . .
H21A_12 H 0.8962 0.4650 0.1429 0.073 Uiso 1 1 calc R U . . .
H21B_12 H 0.8681 0.4228 0.1613 0.073 Uiso 1 1 calc R U . . .
C22_12 C 0.9449(6) 0.4739(5) 0.2028(4) 0.071(4) Uani 1 1 d D U . . .
H22A_12 H 0.9765 0.5021 0.2009 0.085 Uiso 1 1 calc R U . . .
H22B_12 H 0.9668 0.4536 0.2134 0.085 Uiso 1 1 calc R U . . .
C23_12 C 0.9000(6) 0.4946(5) 0.2374(4) 0.063(3) Uani 1 1 d D U . . .
H23A_12 H 0.8811 0.5176 0.2286 0.076 Uiso 1 1 calc R U . . .
H23B_12 H 0.8660 0.4666 0.2371 0.076 Uiso 1 1 calc R U . . .
C24_12 C 0.9364(8) 0.5222(8) 0.2849(5) 0.107(6) Uani 1 1 d D U . . .
H24A_12 H 0.9657 0.5033 0.2890 0.160 Uiso 1 1 calc R U . . .
H24B_12 H 0.9078 0.5260 0.3088 0.160 Uiso 1 1 calc R U . . .
H24C_12 H 0.9598 0.5557 0.2881 0.160 Uiso 1 1 calc R U . . .
C25_12 C 0.9927(4) 0.4299(4) 0.1015(4) 0.049(3) Uani 1 1 d D U . . .
H25A_12 H 0.9981 0.4057 0.0702 0.059 Uiso 1 1 calc R U . . .
H25B_12 H 0.9823 0.4588 0.0972 0.059 Uiso 1 1 calc R U . . .
C26_12 C 1.0553(4) 0.4493(4) 0.1317(4) 0.045(2) Uani 1 1 d D U . . .
H26A_12 H 1.0636 0.4232 0.1417 0.054 Uiso 1 1 calc R U . . .
H26B_12 H 1.0547 0.4796 0.1601 0.054 Uiso 1 1 calc R U . . .
C27_12 C 1.1067(5) 0.4625(4) 0.1037(4) 0.056(3) Uani 1 1 d D U . . .
H27A_12 H 1.1088 0.4312 0.0767 0.067 Uiso 1 1 calc R U . . .
H27B_12 H 1.0952 0.4856 0.0908 0.067 Uiso 1 1 calc R U . . .
C28_12 C 1.1699(5) 0.4866(4) 0.1311(5) 0.061(3) Uani 1 1 d D U . . .
H28A_12 H 1.1693 0.5189 0.1565 0.092 Uiso 1 1 calc R U . . .
H28B_12 H 1.2004 0.4923 0.1104 0.092 Uiso 1 1 calc R U . . .
H28C_12 H 1.1816 0.4644 0.1446 0.092 Uiso 1 1 calc R U . . .
C29_12 C 0.9490(6) 0.3665(4) 0.1363(4) 0.055(3) Uani 1 1 d D U . . .
H29A_12 H 0.9809 0.3844 0.1642 0.066 Uiso 1 1 calc R U . . .
H29B_12 H 0.9103 0.3517 0.1463 0.066 Uiso 1 1 calc R U . . .
C30_12 C 0.9716(8) 0.3247(5) 0.1003(4) 0.075(4) Uani 1 1 d D U . . .
H30A_12 H 1.0101 0.3389 0.0897 0.090 Uiso 1 1 calc R U . . .
H30B_12 H 0.9393 0.3055 0.0727 0.090 Uiso 1 1 calc R U . . .
C31_12 C 0.9849(8) 0.2902(5) 0.1233(5) 0.077(4) Uani 1 1 d D U . . .
H31A_12 H 1.0205 0.3092 0.1484 0.093 Uiso 1 1 calc R U . . .
H31B_12 H 0.9480 0.2812 0.1384 0.093 Uiso 1 1 calc R U . . .
C32_12 C 0.9992(11) 0.2434(6) 0.0911(6) 0.130(8) Uani 1 1 d D U . . .
H32A_12 H 0.9608 0.2201 0.0714 0.195 Uiso 1 1 calc R U . . .
H32B_12 H 1.0168 0.2277 0.1093 0.195 Uiso 1 1 calc R U . . .
H32C_12 H 1.0296 0.2512 0.0711 0.195 Uiso 1 1 calc R U . . .
C33_12 C 0.8875(5) 0.3803(4) 0.0747(3) 0.048(3) Uani 1 1 d D U . . .
H33A_12 H 0.8788 0.4075 0.0666 0.058 Uiso 1 1 calc R U . . .
H33B_12 H 0.9057 0.3585 0.0481 0.058 Uiso 1 1 calc R U . . .
C34_12 C 0.8267(5) 0.3494(5) 0.0793(4) 0.067(4) Uani 1 1 d D U . . .
H34A_12 H 0.8088 0.3703 0.1066 0.081 Uiso 1 1 calc R U . . .
H34B_12 H 0.8343 0.3205 0.0851 0.081 Uiso 1 1 calc R U . . .
C35_12 C 0.7795(5) 0.3297(6) 0.0349(4) 0.065(4) Uani 1 1 d D U . . .
H35A_12 H 0.7726 0.3586 0.0289 0.077 Uiso 1 1 calc R U . . .
H35B_12 H 0.7974 0.3085 0.0077 0.077 Uiso 1 1 calc R U . . .
C36_12 C 0.7186(6) 0.2996(7) 0.0388(6) 0.092(5) Uani 1 1 d D U . . .
H36A_12 H 0.7251 0.2712 0.0455 0.138 Uiso 1 1 calc R U . . .
H36B_12 H 0.6910 0.2867 0.0092 0.138 Uiso 1 1 calc R U . . .
H36C_12 H 0.6993 0.3210 0.0644 0.138 Uiso 1 1 calc R U . . .
N20_13 N 0.2085(3) 0.5901(3) 0.6460(3) 0.0375(18) Uani 1 1 d D U . . .
C21_13 C 0.1394(4) 0.5654(4) 0.6411(4) 0.045(3) Uani 1 1 d D U . . .
H21A_13 H 0.1296 0.5329 0.6131 0.054 Uiso 1 1 calc R U . . .
H21B_13 H 0.1314 0.5575 0.6688 0.054 Uiso 1 1 calc R U . . .
C22_13 C 0.0952(4) 0.5961(4) 0.6366(5) 0.052(3) Uani 1 1 d D U . . .
H22A_13 H 0.0966 0.5993 0.6061 0.062 Uiso 1 1 calc R U . . .
H22B_13 H 0.1070 0.6304 0.6622 0.062 Uiso 1 1 calc R U . . .
C23_13 C 0.0294(5) 0.5685(5) 0.6396(6) 0.073(4) Uani 1 1 d D U . . .
H23A_13 H 0.0222 0.5319 0.6200 0.088 Uiso 1 1 calc R U . . .
H23B_13 H 0.0252 0.5731 0.6725 0.088 Uiso 1 1 calc R U . . .
C24_13 C -0.0168(7) 0.5888(7) 0.6232(7) 0.100(6) Uani 1 1 d D U . . .
H24A_13 H -0.0066 0.6256 0.6402 0.150 Uiso 1 1 calc R U . . .
H24B_13 H -0.0585 0.5743 0.6288 0.150 Uiso 1 1 calc R U . . .
H24C_13 H -0.0164 0.5801 0.5894 0.150 Uiso 1 1 calc R U . . .
C25_13 C 0.2279(4) 0.6311(4) 0.6954(3) 0.040(2) Uani 1 1 d D U . . .
H25A_13 H 0.2067 0.6582 0.6987 0.048 Uiso 1 1 calc R U . . .
H25B_13 H 0.2127 0.6167 0.7180 0.048 Uiso 1 1 calc R U . . .
C26_13 C 0.2972(4) 0.6544(4) 0.7088(3) 0.047(3) Uani 1 1 d D U . . .
H26A_13 H 0.3109 0.6779 0.6936 0.057 Uiso 1 1 calc R U . . .
H26B_13 H 0.3202 0.6276 0.6979 0.057 Uiso 1 1 calc R U . . .
C27_13 C 0.3115(6) 0.6829(4) 0.7622(3) 0.055(3) Uani 1 1 d D U . . .
H27A_13 H 0.3540 0.7056 0.7699 0.066 Uiso 1 1 calc R U . . .
H27B_13 H 0.2816 0.7043 0.7734 0.066 Uiso 1 1 calc R U . . .
C28_13 C 0.3079(7) 0.6495(5) 0.7878(5) 0.072(4) Uani 1 1 d D U . . .
H28A_13 H 0.2654 0.6281 0.7817 0.108 Uiso 1 1 calc R U . . .
H28B_13 H 0.3187 0.6702 0.8216 0.108 Uiso 1 1 calc R U . . .
H28C_13 H 0.3373 0.6281 0.7770 0.108 Uiso 1 1 calc R U . . .
C29_13 C 0.2437(5) 0.5490(4) 0.6364(4) 0.041(2) Uani 1 1 d D U . . .
H29A_13 H 0.2250 0.5210 0.6058 0.050 Uiso 1 1 calc R U . . .
H29B_13 H 0.2875 0.5629 0.6333 0.050 Uiso 1 1 calc R U . . .
C30_13 C 0.2440(6) 0.5278(4) 0.6733(4) 0.048(3) Uani 1 1 d D U . . .
H30A_13 H 0.2011 0.5204 0.6816 0.058 Uiso 1 1 calc R U . . .
H30B_13 H 0.2712 0.5533 0.7020 0.058 Uiso 1 1 calc R U . . .
C31_13 C 0.2672(6) 0.4797(4) 0.6558(4) 0.046(3) Uani 1 1 d D U . . .
H31A_13 H 0.2362 0.4524 0.6305 0.056 Uiso 1 1 calc R U . . .
H31B_13 H 0.3069 0.4856 0.6426 0.056 Uiso 1 1 calc R U . . .
C32_13 C 0.2773(9) 0.4641(6) 0.6946(5) 0.090(5) Uani 1 1 d D U . . .
H32A_13 H 0.3115 0.4893 0.7179 0.134 Uiso 1 1 calc R U . . .
H32B_13 H 0.2880 0.4314 0.6821 0.134 Uiso 1 1 calc R U . . .
H32C_13 H 0.2390 0.4612 0.7095 0.134 Uiso 1 1 calc R U . . .
C33_13 C 0.2225(5) 0.6146(3) 0.6114(3) 0.039(2) Uani 1 1 d D U . . .
H33A_13 H 0.1985 0.6406 0.6174 0.047 Uiso 1 1 calc R U . . .
H33B_13 H 0.2674 0.6319 0.6174 0.047 Uiso 1 1 calc R U . . .
C34_13 C 0.2070(6) 0.5783(4) 0.5603(3) 0.045(3) Uani 1 1 d D U . . .
H34A_13 H 0.1662 0.5541 0.5558 0.054 Uiso 1 1 calc R U . . .
H34B_13 H 0.2392 0.5589 0.5514 0.054 Uiso 1 1 calc R U . . .
C35_13 C 0.2039(6) 0.6061(4) 0.5287(4) 0.050(3) Uani 1 1 d D U . . .
H35A_13 H 0.1670 0.6206 0.5340 0.060 Uiso 1 1 calc R U . . .
H35B_13 H 0.2415 0.6344 0.5375 0.060 Uiso 1 1 calc R U . . .
C36_13 C 0.1997(10) 0.5736(6) 0.4781(4) 0.103(7) Uani 1 1 d D U . . .
H36A_13 H 0.2378 0.5615 0.4720 0.154 Uiso 1 1 calc R U . . .
H36B_13 H 0.1950 0.5930 0.4596 0.154 Uiso 1 1 calc R U . . .
H36C_13 H 0.1635 0.5447 0.4693 0.154 Uiso 1 1 calc R U . . .
N20_14 N 0.5553(3) 0.9171(3) 0.6186(3) 0.0386(19) Uani 1 1 d D U . . .
C21_14 C 0.6251(4) 0.9426(4) 0.6261(4) 0.044(3) Uani 1 1 d D U . . .
H21A_14 H 0.6346 0.9531 0.6000 0.053 Uiso 1 1 calc R U . . .
H21B_14 H 0.6340 0.9735 0.6556 0.053 Uiso 1 1 calc R U . . .
C22_14 C 0.6684(5) 0.9104(4) 0.6287(5) 0.064(4) Uani 1 1 d D U . . .
H22A_14 H 0.6595 0.8793 0.5993 0.077 Uiso 1 1 calc R U . . .
H22B_14 H 0.6597 0.9003 0.6550 0.077 Uiso 1 1 calc R U . . .
C23_14 C 0.7376(5) 0.9372(6) 0.6355(5) 0.073(4) Uani 1 1 d D U . . .
H23A_14 H 0.7448 0.9715 0.6608 0.088 Uiso 1 1 calc R U . . .
H23B_14 H 0.7628 0.9185 0.6457 0.088 Uiso 1 1 calc R U . . .
C24_14 C 0.7589(9) 0.9413(9) 0.5927(6) 0.118(7) Uani 1 1 d D U . . .
H24A_14 H 0.7531 0.9074 0.5678 0.177 Uiso 1 1 calc R U . . .
H24B_14 H 0.8033 0.9589 0.5991 0.177 Uiso 1 1 calc R U . . .
H24C_14 H 0.7346 0.9603 0.5827 0.177 Uiso 1 1 calc R U . . .
C25_14 C 0.5387(5) 0.8920(3) 0.6524(3) 0.042(2) Uani 1 1 d D U . . .
H25A_14 H 0.4935 0.8752 0.6454 0.050 Uiso 1 1 calc R U . . .
H25B_14 H 0.5618 0.8655 0.6466 0.050 Uiso 1 1 calc R U . . .
C26_14 C 0.5527(7) 0.9272(4) 0.7037(3) 0.056(3) Uani 1 1 d D U . . .
H26A_14 H 0.5202 0.9464 0.7124 0.067 Uiso 1 1 calc R U . . .
H26B_14 H 0.5935 0.9516 0.7092 0.067 Uiso 1 1 calc R U . . .
C27_14 C 0.5544(5) 0.8982(4) 0.7345(4) 0.046(3) Uani 1 1 d D U . . .
H27A_14 H 0.5150 0.8716 0.7264 0.055 Uiso 1 1 calc R U . . .
H27B_14 H 0.5891 0.8811 0.7271 0.055 Uiso 1 1 calc R U . . .
C28_14 C 0.5628(9) 0.9299(5) 0.7858(4) 0.085(5) Uani 1 1 d D U . . .
H28A_14 H 0.5276 0.9457 0.7937 0.128 Uiso 1 1 calc R U . . .
H28B_14 H 0.6019 0.9561 0.7943 0.128 Uiso 1 1 calc R U . . .
H28C_14 H 0.5642 0.9087 0.8031 0.128 Uiso 1 1 calc R U . . .
C29_14 C 0.5190(5) 0.9574(4) 0.6263(4) 0.043(2) Uani 1 1 d D U . . .
H29A_14 H 0.4744 0.9421 0.6260 0.051 Uiso 1 1 calc R U . . .
H29B_14 H 0.5340 0.9846 0.6580 0.051 Uiso 1 1 calc R U . . .
C30_14 C 0.5236(5) 0.9810(4) 0.5911(4) 0.047(3) Uani 1 1 d D U . . .
H30A_14 H 0.5005 0.9560 0.5605 0.057 Uiso 1 1 calc R U . . .
H30B_14 H 0.5680 0.9908 0.5866 0.057 Uiso 1 1 calc R U . . .
C31_14 C 0.4968(6) 1.0276(4) 0.6076(4) 0.050(3) Uani 1 1 d D U . . .
H31A_14 H 0.4524 1.0175 0.6118 0.060 Uiso 1 1 calc R U . . .
H31B_14 H 0.5196 1.0522 0.6386 0.060 Uiso 1 1 calc R U . . .
C32_14 C 0.5015(7) 1.0522(5) 0.5740(5) 0.062(3) Uani 1 1 d D U . . .
H32A_14 H 0.5456 1.0663 0.5730 0.093 Uiso 1 1 calc R U . . .
H32B_14 H 0.4797 1.0793 0.5842 0.093 Uiso 1 1 calc R U . . .
H32C_14 H 0.4824 1.0272 0.5426 0.093 Uiso 1 1 calc R U . . .
C33_14 C 0.5386(4) 0.8768(3) 0.5686(3) 0.039(2) Uani 1 1 d D U . . .
H33A_14 H 0.5545 0.8922 0.5469 0.047 Uiso 1 1 calc R U . . .
H33B_14 H 0.5608 0.8503 0.5655 0.047 Uiso 1 1 calc R U . . .
C34_14 C 0.4699(4) 0.8520(4) 0.5532(3) 0.043(3) Uani 1 1 d D U . . .
H34A_14 H 0.4461 0.8783 0.5601 0.052 Uiso 1 1 calc R U . . .
H34B_14 H 0.4548 0.8313 0.5708 0.052 Uiso 1 1 calc R U . . .
C35_14 C 0.4591(6) 0.8187(4) 0.5006(3) 0.047(3) Uani 1 1 d D U . . .
H35A_14 H 0.4849 0.7940 0.4941 0.057 Uiso 1 1 calc R U . . .
H35B_14 H 0.4147 0.7996 0.4920 0.057 Uiso 1 1 calc R U . . .
C36_14 C 0.4739(8) 0.8465(5) 0.4699(5) 0.085(5) Uani 1 1 d D U . . .
H36A_14 H 0.4528 0.8252 0.4379 0.128 Uiso 1 1 calc R U . . .
H36B_14 H 0.5191 0.8550 0.4692 0.128 Uiso 1 1 calc R U . . .
H36C_14 H 0.4593 0.8776 0.4822 0.128 Uiso 1 1 calc R U . . .
N20_15 N 0.2115(6) 0.0779(5) 0.6165(5) 0.092(3) Uani 1 1 d D U . . .
C21_15 C 0.2780(7) 0.0726(8) 0.6192(7) 0.114(5) Uani 1 1 d D U . . .
H21A_15 H 0.2771 0.0362 0.6049 0.137 Uiso 1 1 calc R U . . .
H21B_15 H 0.3013 0.0884 0.5999 0.137 Uiso 1 1 calc R U . . .
C22_15 C 0.3132(10) 0.0953(9) 0.6675(7) 0.144(7) Uani 1 1 d D U . . .
H22A_15 H 0.2960 0.0749 0.6850 0.172 Uiso 1 1 calc R U . . .
H22B_15 H 0.3075 0.1298 0.6844 0.172 Uiso 1 1 calc R U . . .
C23_15 C 0.3831(11) 0.0979(11) 0.6661(11) 0.175(10) Uani 1 1 d D U . . .
H23A_15 H 0.4031 0.1008 0.6963 0.210 Uiso 1 1 calc R U . . .
H23B_15 H 0.3902 0.0677 0.6403 0.210 Uiso 1 1 calc R U . . .
C24_15 C 0.4073(16) 0.1436(12) 0.6580(13) 0.229(15) Uani 1 1 d D U . . .
H24A_15 H 0.4363 0.1369 0.6344 0.344 Uiso 1 1 calc R U . . .
H24B_15 H 0.4292 0.1711 0.6874 0.344 Uiso 1 1 calc R U . . .
H24C_15 H 0.3725 0.1534 0.6467 0.344 Uiso 1 1 calc R U . . .
C25_15 C 0.1669(7) 0.0392(7) 0.6299(9) 0.123(6) Uani 1 1 d D U . . .
H25A_15 H 0.1640 0.0054 0.6048 0.148 Uiso 1 1 calc R U . . .
H25B_15 H 0.1873 0.0397 0.6589 0.148 Uiso 1 1 calc R U . . .
C26_15 C 0.1006(5) 0.0434(4) 0.6383(5) 0.061(3) Uani 1 1 d D U . . .
H26A_15 H 0.0812 0.0465 0.6109 0.073 Uiso 1 1 calc R U . . .
H26B_15 H 0.1030 0.0752 0.6659 0.073 Uiso 1 1 calc R U . . .
C27_15 C 0.0565(6) 0.0010(4) 0.6464(4) 0.062(3) Uani 1 1 d D U . . .
H27A_15 H 0.0445 -0.0292 0.6163 0.075 Uiso 1 1 calc R U . . .
H27B_15 H 0.0787 -0.0080 0.6687 0.075 Uiso 1 1 calc R U . . .
C28_15 C -0.0008(7) 0.0150(7) 0.6650(6) 0.088(5) Uani 1 1 d D U . . .
H28A_15 H 0.0100 0.0408 0.6973 0.131 Uiso 1 1 calc R U . . .
H28B_15 H -0.0304 -0.0149 0.6648 0.131 Uiso 1 1 calc R U . . .
H28C_15 H -0.0200 0.0284 0.6453 0.131 Uiso 1 1 calc R U . . .
C29_15 C 0.2087(9) 0.1322(5) 0.6432(7) 0.108(5) Uani 1 1 d D U . . .
H29A_15 H 0.2178 0.1406 0.6771 0.130 Uiso 1 1 calc R U . . .
H29B_15 H 0.1650 0.1340 0.6378 0.130 Uiso 1 1 calc R U . . .
C30_15 C 0.2509(10) 0.1734(6) 0.6328(9) 0.139(8) Uani 1 1 d D U . . .
H30A_15 H 0.2479 0.1630 0.5984 0.166 Uiso 1 1 calc R U . . .
H30B_15 H 0.2947 0.1772 0.6444 0.166 Uiso 1 1 calc R U . . .
C31_15 C 0.2342(7) 0.2246(5) 0.6556(6) 0.081(4) Uani 1 1 d D U . . .
H31A_15 H 0.1903 0.2201 0.6437 0.097 Uiso 1 1 calc R U . . .
H31B_15 H 0.2363 0.2341 0.6898 0.097 Uiso 1 1 calc R U . . .
C32_15 C 0.2733(8) 0.2676(7) 0.6479(8) 0.113(6) Uani 1 1 d D U . . .
H32A_15 H 0.3154 0.2768 0.6645 0.170 Uiso 1 1 calc R U . . .
H32B_15 H 0.2545 0.2965 0.6599 0.170 Uiso 1 1 calc R U . . .
H32C_15 H 0.2756 0.2577 0.6142 0.170 Uiso 1 1 calc R U . . .
C33_15 C 0.1791(11) 0.0586(9) 0.5668(6) 0.135(6) Uani 1 1 d D U . . .
H33A_15 H 0.1335 0.0553 0.5672 0.162 Uiso 0.62(2) 1 calc R U P H 23
H33B_15 H 0.1953 0.0826 0.5525 0.162 Uiso 0.62(2) 1 calc R U P H 23
H33C_15 H 0.2058 0.0821 0.5556 0.162 Uiso 0.38(2) 1 calc R U P H 24
H33D_15 H 0.1926 0.0268 0.5521 0.162 Uiso 0.38(2) 1 calc R U P H 24
C34_15 C 0.1915(16) 0.0077(10) 0.5384(13) 0.132(9) Uiso 0.62(2) 1 d D U P H 23
H34A_15 H 0.1619 -0.0114 0.5092 0.158 Uiso 0.62(2) 1 calc R U P H 23
H34B_15 H 0.1902 -0.0130 0.5569 0.158 Uiso 0.62(2) 1 calc R U P H 23
C35_15 C 0.2579(16) 0.0255(16) 0.5283(15) 0.150(11) Uiso 0.62(2) 1 d D U P H 23
C34_15 C 0.1193(18) 0.045(2) 0.5356(19) 0.133(8) Uiso 0.38(2) 1 d D U P H 24
N20_16 N 0.2806(4) 0.9283(3) 0.8960(3) 0.056(2) Uani 1 1 d D U . . .
C21_16 C 0.3226(5) 0.9614(4) 0.8764(5) 0.070(3) Uani 1 1 d D U . . .
H21A_16 H 0.3103 0.9481 0.8421 0.084 Uiso 1 1 calc R U . . .
H21B_16 H 0.3160 0.9959 0.8906 0.084 Uiso 1 1 calc R U . . .
C22_16 C 0.3907(6) 0.9641(6) 0.8855(8) 0.113(7) Uani 1 1 d D U . . .
H22A_16 H 0.3979 0.9305 0.8672 0.136 Uiso 1 1 calc R U . . .
H22B_16 H 0.4009 0.9720 0.9192 0.136 Uiso 1 1 calc R U . . .
C23_16 C 0.4353(6) 1.0029(5) 0.8733(6) 0.080(4) Uani 1 1 d D U . . .
H23A_16 H 0.4283 0.9934 0.8391 0.096 Uiso 1 1 calc R U . . .
H23B_16 H 0.4261 1.0362 0.8895 0.096 Uiso 1 1 calc R U . . .
C24_16 C 0.5018(7) 1.0069(6) 0.8871(7) 0.096(6) Uani 1 1 d D U . . .
H24A_16 H 0.5132 1.0284 0.9207 0.145 Uiso 1 1 calc R U . . .
H24B_16 H 0.5283 1.0219 0.8690 0.145 Uiso 1 1 calc R U . . .
H24C_16 H 0.5078 0.9733 0.8807 0.145 Uiso 1 1 calc R U . . .
C25_16 C 0.2984(7) 0.9435(4) 0.9488(3) 0.067(4) Uani 1 1 d D U . . .
H25A_16 H 0.2641 0.9241 0.9591 0.080 Uiso 0.49(3) 1 calc R U P I 3
H25B_16 H 0.3358 0.9312 0.9518 0.080 Uiso 0.49(3) 1 calc R U P I 3
H25C_16 H 0.2670 0.9224 0.9596 0.080 Uiso 0.51(3) 1 calc R U P I 4
H25D_16 H 0.3393 0.9366 0.9535 0.080 Uiso 0.51(3) 1 calc R U P I 4
C26_16 C 0.312(2) 0.9976(7) 0.9842(9) 0.077(12) Uiso 0.49(3) 1 d D U P I 3
H26A_16 H 0.2715 1.0067 0.9909 0.092 Uiso 0.49(3) 1 calc R U P I 3
H26B_16 H 0.3347 1.0194 0.9697 0.092 Uiso 0.49(3) 1 calc R U P I 3
C27_16 C 0.3497(13) 1.0096(10) 1.0309(8) 0.054(8) Uiso 0.49(3) 1 d D . P I 3
H27A_16 H 0.3909 1.0025 1.0238 0.065 Uiso 0.49(3) 1 calc R U P I 3
H27B_16 H 0.3573 1.0464 1.0497 0.065 Uiso 0.49(3) 1 calc R U P I 3
C28_16 C 0.3251(14) 0.9839(10) 1.0614(9) 0.058(8) Uiso 0.49(3) 1 d D . P I 3
H28A_16 H 0.3294 0.9491 1.0480 0.086 Uiso 0.49(3) 1 calc R U P I 3
H28B_16 H 0.2808 0.9837 1.0634 0.086 Uiso 0.49(3) 1 calc R U P I 3
H28C_16 H 0.3486 1.0019 1.0928 0.086 Uiso 0.49(3) 1 calc R U P I 3
C26_16 C 0.302(2) 0.9982(6) 0.9784(7) 0.056(8) Uiso 0.51(3) 1 d D U P I 4
H26C_16 H 0.2640 1.0074 0.9705 0.068 Uiso 0.51(3) 1 calc R U P I 4
H26D_16 H 0.3389 1.0200 0.9727 0.068 Uiso 0.51(3) 1 calc R U P I 4
C27_16 C 0.3078(13) 1.0054(10) 1.0299(8) 0.057(8) Uiso 0.51(3) 1 d D . P I 4
H27C_16 H 0.3103 1.0413 1.0498 0.068 Uiso 0.51(3) 1 calc R U P I 4
H27D_16 H 0.2689 0.9852 1.0349 0.068 Uiso 0.51(3) 1 calc R U P I 4
C28_16 C 0.3614(14) 0.9915(14) 1.0469(13) 0.096(12) Uiso 0.51(3) 1 d D . P I 4
H28D_16 H 0.3996 1.0054 1.0365 0.143 Uiso 0.51(3) 1 calc R U P I 4
H28E_16 H 0.3538 0.9546 1.0343 0.143 Uiso 0.51(3) 1 calc R U P I 4
H28F_16 H 0.3663 1.0052 1.0813 0.143 Uiso 0.51(3) 1 calc R U P I 4
C29_16 C 0.2146(5) 0.9340(5) 0.8906(3) 0.057(3) Uani 1 1 d D U . . .
H29A_16 H 0.1886 0.9167 0.9075 0.068 Uiso 1 1 calc R U . . .
H29B_16 H 0.2155 0.9704 0.9060 0.068 Uiso 1 1 calc R U . . .
C30_16 C 0.1834(5) 0.9139(5) 0.8408(4) 0.061(3) Uani 1 1 d D U . . .
H30A_16 H 0.1921 0.8808 0.8222 0.073 Uiso 1 1 calc R U . . .
H30B_16 H 0.2007 0.9373 0.8262 0.073 Uiso 1 1 calc R U . . .
C31_16 C 0.1126(5) 0.9078(4) 0.8400(5) 0.064(3) Uani 1 1 d D U . . .
H31A_16 H 0.1048 0.9392 0.8635 0.077 Uiso 1 1 calc R U . . .
H31B_16 H 0.0950 0.9037 0.8087 0.077 Uiso 1 1 calc R U . . .
C32_16 C 0.0787(7) 0.8645(5) 0.8497(5) 0.081(4) Uani 1 1 d D U . . .
H32A_16 H 0.0842 0.8330 0.8257 0.121 Uiso 1 1 calc R U . . .
H32B_16 H 0.0341 0.8639 0.8492 0.121 Uiso 1 1 calc R U . . .
H32C_16 H 0.0954 0.8682 0.8807 0.121 Uiso 1 1 calc R U . . .
C33_16 C 0.2869(5) 0.8745(3) 0.8712(4) 0.050(3) Uani 1 1 d D U . . .
H33A_16 H 0.2810 0.8650 0.8368 0.060 Uiso 1 1 calc R U . . .
H33B_16 H 0.3300 0.8737 0.8797 0.060 Uiso 1 1 calc R U . . .
C34_16 C 0.2421(5) 0.8357(4) 0.8821(4) 0.049(3) Uani 1 1 d D U . . .
H34A_16 H 0.1989 0.8322 0.8694 0.058 Uiso 1 1 calc R U . . .
H34B_16 H 0.2439 0.8465 0.9165 0.058 Uiso 1 1 calc R U . . .
C35_16 C 0.2590(6) 0.7849(4) 0.8602(4) 0.057(3) Uani 1 1 d D U . . .
H35A_16 H 0.2603 0.7757 0.8261 0.068 Uiso 1 1 calc R U . . .
H35B_16 H 0.3013 0.7883 0.8744 0.068 Uiso 1 1 calc R U . . .
C36_16 C 0.2143(7) 0.7440(5) 0.8669(5) 0.073(4) Uani 1 1 d D U . . .
H36A_16 H 0.2102 0.7542 0.9003 0.109 Uiso 1 1 calc R U . . .
H36B_16 H 0.2297 0.7133 0.8552 0.109 Uiso 1 1 calc R U . . .
H36C_16 H 0.1735 0.7375 0.8494 0.109 Uiso 1 1 calc R U . . .
N40_17 N 0.8712(5) 0.0612(3) 0.0169(4) 0.054(3) Uani 1 1 d D U . . .
C41_17 C 0.8593(5) 0.0185(3) 0.0044(4) 0.043(3) Uani 1 1 d D U . . .
C42_17 C 0.8464(7) -0.0356(3) -0.0109(5) 0.067(4) Uani 1 1 d D U . . .
H42A_17 H 0.8833 -0.0473 -0.0228 0.101 Uiso 1 1 calc R U . . .
H42B_17 H 0.8110 -0.0518 -0.0359 0.101 Uiso 1 1 calc R U . . .
H42C_17 H 0.8362 -0.0444 0.0157 0.101 Uiso 1 1 calc R U . . .
N40_18 N 0.4222(11) 0.5007(9) 0.9221(11) 0.058(8) Uiso 0.47(4) 1 d D . P J 25
C41_18 C 0.4514(13) 0.4767(11) 0.9298(13) 0.051(8) Uiso 0.47(4) 1 d D . P J 25
C42_18 C 0.4820(18) 0.4488(15) 0.9482(18) 0.103(16) Uiso 0.47(4) 1 d D . P J 25
H42A_18 H 0.4773 0.4587 0.9816 0.154 Uiso 0.47(4) 1 calc R U P J 25
H42B_18 H 0.5265 0.4560 0.9445 0.154 Uiso 0.47(4) 1 calc R U P J 25
H42C_18 H 0.4632 0.4126 0.9310 0.154 Uiso 0.47(4) 1 calc R U P J 25
N40_18 N 0.4318(14) 0.4937(11) 0.8964(14) 0.099(11) Uiso 0.53(4) 1 d D . P J 26
C41_18 C 0.4552(12) 0.4685(10) 0.9074(13) 0.059(8) Uiso 0.53(4) 1 d D . P J 26
C42_18 C 0.4857(12) 0.4338(10) 0.9150(12) 0.065(9) Uiso 0.53(4) 1 d D . P J 26
H42D_18 H 0.4542 0.4050 0.9150 0.098 Uiso 0.53(4) 1 calc R U P J 26
H42E_18 H 0.5123 0.4508 0.9453 0.098 Uiso 0.53(4) 1 calc R U P J 26
H42F_18 H 0.5115 0.4219 0.8898 0.098 Uiso 0.53(4) 1 calc R U P J 26
N40_19 N 0.2953(6) 0.9883(5) 0.2499(3) 0.081(4) Uani 1 1 d D U . . .
C41_19 C 0.2818(5) 0.9628(4) 0.2109(3) 0.052(3) Uani 1 1 d D U . . .
C42_19 C 0.2657(6) 0.9304(4) 0.1617(3) 0.052(3) Uani 1 1 d D U . . .
H42A_19 H 0.2441 0.9465 0.1461 0.078 Uiso 1 1 calc R U . . .
H42B_19 H 0.2383 0.8981 0.1580 0.078 Uiso 1 1 calc R U . . .
H42C_19 H 0.3038 0.9245 0.1475 0.078 Uiso 1 1 calc R U . . .
N40_20 N 0.423(3) 0.914(3) 0.965(2) 0.067(5) Uani 0.15(2) 1 d D U P K 27
C41_20 C 0.463(3) 0.904(3) 0.979(3) 0.067(5) Uani 0.15(2) 1 d D U P K 27
N40_20 N 0.3918(5) 0.8746(6) 0.9644(4) 0.070(4) Uani 0.85(2) 1 d D U P K 28
C41_20 C 0.4407(6) 0.8775(7) 0.9798(6) 0.064(4) Uani 0.85(2) 1 d D U P K 28
C42_20 C 0.5037(5) 0.8798(6) 0.9957(5) 0.070(4) Uani 1 1 d D U . . .
H42A_20 H 0.5122 0.8962 1.0300 0.105 Uiso 0.15(2) 1 calc R U P K 27
H42B_20 H 0.5431 0.8830 0.9821 0.105 Uiso 0.15(2) 1 calc R U P K 27
H42C_20 H 0.4832 0.8440 0.9859 0.105 Uiso 0.15(2) 1 calc R U P K 27
H42D_20 H 0.5058 0.8812 1.0276 0.105 Uiso 0.85(2) 1 calc R U P K 28
H42E_20 H 0.5321 0.9100 0.9955 0.105 Uiso 0.85(2) 1 calc R U P K 28
H42F_20 H 0.5160 0.8497 0.9746 0.105 Uiso 0.85(2) 1 calc R U P K 28
N40_22 N 0.1158(7) 0.6353(6) 0.7667(5) 0.095(5) Uani 1 1 d D U . . .
C41_22 C 0.0862(9) 0.6605(7) 0.7624(6) 0.095(6) Uani 1 1 d D U . . .
C42_22 C 0.0463(12) 0.6912(9) 0.7578(7) 0.152(10) Uani 1 1 d D U . . .
H42A_22 H 0.0459 0.6911 0.7263 0.228 Uiso 1 1 calc R U . . .
H42B_22 H 0.0621 0.7259 0.7814 0.228 Uiso 1 1 calc R U . . .
H42C_22 H 0.0038 0.6777 0.7627 0.228 Uiso 1 1 calc R U . . .
N40_23 N 0.0632(7) 0.4152(5) 0.2342(5) 0.095(5) Uani 1 1 d D U . . .
C41_23 C 0.1035(17) 0.4505(11) 0.246(2) 0.088(13) Uani 0.63(5) 1 d D U P L 29
C42_23 C 0.1537(14) 0.4948(10) 0.2575(14) 0.090(13) Uani 0.63(5) 1 d D U P L 29
H42A_23 H 0.1921 0.4847 0.2475 0.135 Uiso 0.63(5) 1 calc R U P L 29
H42B_23 H 0.1598 0.5149 0.2915 0.135 Uiso 0.63(5) 1 calc R U P L 29
H42C_23 H 0.1432 0.5150 0.2412 0.135 Uiso 0.63(5) 1 calc R U P L 29
C41_23 C 0.088(3) 0.4570(10) 0.252(3) 0.071(15) Uani 0.37(5) 1 d D U P L 30
C42_23 C 0.118(3) 0.5094(8) 0.2788(16) 0.082(16) Uani 0.37(5) 1 d D U P L 30
H42D_23 H 0.1613 0.5128 0.2890 0.123 Uiso 0.37(5) 1 calc R U P L 30
H42E_23 H 0.0960 0.5226 0.3063 0.123 Uiso 0.37(5) 1 calc R U P L 30
H42F_23 H 0.1157 0.5284 0.2594 0.123 Uiso 0.37(5) 1 calc R U P L 30
N40_24 N 0.8178(4) 0.9790(3) 0.8301(3) 0.056(3) Uani 1 1 d D U . . .
C41_24 C 0.7875(5) 0.9470(4) 0.7979(4) 0.046(3) Uani 1 1 d D U . . .
C42_24 C 0.7485(6) 0.9070(4) 0.7572(4) 0.059(4) Uani 1 1 d D U . . .
H42A_24 H 0.7504 0.9169 0.7307 0.089 Uiso 1 1 calc R U . . .
H42B_24 H 0.7053 0.9006 0.7641 0.089 Uiso 1 1 calc R U . . .
H42C_24 H 0.7635 0.8763 0.7492 0.089 Uiso 1 1 calc R U . . .
N40_25 N 0.3845(7) 0.6496(15) 0.2955(9) 0.115(7) Uani 0.62(3) 1 d D U P M 15
C41_25 C 0.3317(8) 0.6395(16) 0.2853(17) 0.110(7) Uani 0.62(3) 1 d D U P M 15
N40_25 N 0.3728(14) 0.608(2) 0.2939(15) 0.110(7) Uani 0.38(3) 1 d D U P M 16
C41_25 C 0.3283(13) 0.617(2) 0.283(3) 0.108(7) Uani 0.38(3) 1 d D U P M 16
C42_25 C 0.2658(6) 0.6186(8) 0.2705(7) 0.109(6) Uani 1 1 d D U . . .
H42A_25 H 0.2578 0.6063 0.2362 0.163 Uiso 0.62(3) 1 calc R U P M 15
H42B_25 H 0.2433 0.6447 0.2853 0.163 Uiso 0.62(3) 1 calc R U P M 15
H42C_25 H 0.2514 0.5905 0.2798 0.163 Uiso 0.62(3) 1 calc R U P M 15
H42D_25 H 0.2414 0.5846 0.2499 0.163 Uiso 0.38(3) 1 calc R U P M 16
H42E_25 H 0.2677 0.6410 0.2540 0.163 Uiso 0.38(3) 1 calc R U P M 16
H42F_25 H 0.2459 0.6316 0.2990 0.163 Uiso 0.38(3) 1 calc R U P M 16
N40_26 N 0.6643(7) 1.0668(6) 0.6412(5) 0.119(5) Uani 1 1 d D U . . .
C41_26 C 0.694(2) 1.0852(17) 0.6772(9) 0.100(7) Uani 0.53(4) 1 d D U P N 21
C42_26 C 0.728(2) 1.1143(13) 0.7232(9) 0.098(7) Uani 0.53(4) 1 d D U P N 21
H42A_26 H 0.7635 1.1395 0.7216 0.148 Uiso 0.53(4) 1 calc R U P N 21
H42B_26 H 0.7430 1.0919 0.7348 0.148 Uiso 0.53(4) 1 calc R U P N 21
H42C_26 H 0.7005 1.1314 0.7447 0.148 Uiso 0.53(4) 1 calc R U P N 21
C41_26 C 0.678(3) 1.0943(19) 0.6797(7) 0.103(7) Uani 0.47(4) 1 d D U P N 22
C42_26 C 0.691(3) 1.1207(15) 0.7300(6) 0.098(7) Uani 0.47(4) 1 d D U P N 22
H42D_26 H 0.7067 1.1569 0.7383 0.147 Uiso 0.47(4) 1 calc R U P N 22
H42E_26 H 0.7223 1.1082 0.7418 0.147 Uiso 0.47(4) 1 calc R U P N 22
H42F_26 H 0.6524 1.1150 0.7440 0.147 Uiso 0.47(4) 1 calc R U P N 22
O51_27 O 0.6151(12) 0.8240(12) 0.5111(10) 0.130(7) Uiso 0.5 1 d D U P . .
H51_27 H 0.5851 0.8161 0.4902 0.196 Uiso 0.5 1 calc R U P . .
C55_27 C 0.6594(14) 0.7963(10) 0.4921(13) 0.093(6) Uiso 0.5 1 d D U P . .
H55A_27 H 0.6376 0.7636 0.4666 0.112 Uiso 0.5 1 calc R U P . .
H55B_27 H 0.6790 0.7890 0.5169 0.112 Uiso 0.5 1 calc R U P . .
C56_27 C 0.7077(12) 0.8222(12) 0.4737(11) 0.084(7) Uiso 0.5 1 d D U P . .
H56A_27 H 0.7034 0.8043 0.4395 0.126 Uiso 0.5 1 calc R U P . .
H56B_27 H 0.7488 0.8232 0.4873 0.126 Uiso 0.5 1 calc R U P . .
H56C_27 H 0.7037 0.8567 0.4819 0.126 Uiso 0.5 1 calc R U P . .
N40_28 N 0.0642(8) 0.4858(7) 0.5368(7) 0.051(5) Uiso 0.5 1 d D . P . .
C41_28 C 0.0181(8) 0.4561(7) 0.5235(8) 0.042(5) Uiso 0.5 1 d D . P . .
C42_28 C -0.0417(10) 0.4204(11) 0.5068(12) 0.089(10) Uiso 0.5 1 d D . P . .
H42A_28 H -0.0424 0.3980 0.4738 0.133 Uiso 0.5 1 calc R U P . .
H42B_28 H -0.0745 0.4386 0.5096 0.133 Uiso 0.5 1 calc R U P . .
H42C_28 H -0.0488 0.4004 0.5256 0.133 Uiso 0.5 1 calc R U P . .
N40_21 N 0.6391(17) 0.9388(9) 0.4969(13) 0.133(13) Uiso 0.5 1 d D . P O 31
C41_21 C 0.6500(12) 0.9813(9) 0.5082(9) 0.055(6) Uiso 0.5 1 d D . P O 31
C42_21 C 0.6690(16) 1.0313(9) 0.5095(12) 0.089(10) Uiso 0.5 1 d D . P O 31
H42A_21 H 0.7136 1.0454 0.5214 0.133 Uiso 0.5 1 calc R U P O 31
H42B_21 H 0.6447 1.0528 0.5303 0.133 Uiso 0.5 1 calc R U P O 31
H42C_21 H 0.6618 1.0299 0.4778 0.133 Uiso 0.5 1 calc R U P O 31


_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_1 O2_1 2.077(6) . ?
Mn1_1 O4_1 1.937(5) . ?
Mn1_1 O6_1 1.957(5) . ?
Mn1_1 O8_1 2.071(6) . ?
Mn1_1 O10_1 1.923(5) . ?
Mn1_1 O12_1 1.956(6) . ?
Mo1_1 O1_1 1.952(6) . ?
Mo1_1 O2_1 2.354(6) . ?
Mo1_1 O11_1 1.917(6) . ?
Mo1_1 O12_1 2.409(6) . ?
Mo1_1 O13_1 1.717(6) . ?
Mo1_1 O14_1 1.698(6) . ?
Mo2_1 O1_1 1.910(6) . ?
Mo2_1 O2_1 2.285(6) . ?
Mo2_1 O3_1 1.938(6) . ?
Mo2_1 O4_1 2.414(6) . ?
Mo2_1 O15_1 1.714(6) . ?
Mo2_1 O16_1 1.724(6) . ?
Mo3_1 O3_1 1.919(6) . ?
Mo3_1 O4_1 2.344(5) . ?
Mo3_1 O5_1 1.925(6) . ?
Mo3_1 O6_1 2.320(5) . ?
Mo3_1 O17_1 1.707(6) . ?
Mo3_1 O18_1 1.709(6) . ?
Mo4_1 O5_1 1.932(6) . ?
Mo4_1 O6_1 2.434(6) . ?
Mo4_1 O7_1 1.914(6) . ?
Mo4_1 O8_1 2.325(5) . ?
Mo4_1 O19_1 1.711(6) . ?
Mo4_1 O20_1 1.712(6) . ?
Mo5_1 O7_1 1.941(6) . ?
Mo5_1 O8_1 2.320(5) . ?
Mo5_1 O9_1 1.931(6) . ?
Mo5_1 O10_1 2.412(6) . ?
Mo5_1 O21_1 1.700(7) . ?
Mo5_1 O22_1 1.720(6) . ?
Mo6_1 O9_1 1.915(6) . ?
Mo6_1 O10_1 2.414(5) . ?
Mo6_1 O11_1 1.936(6) . ?
Mo6_1 O12_1 2.326(5) . ?
Mo6_1 O23_1 1.716(6) . ?
Mo6_1 O24_1 1.701(6) . ?
O2_1 C1_1 1.444(9) . ?
O4_1 C7_1 1.441(9) . ?
O6_1 C2_1 1.437(9) . ?
O8_1 C8_1 1.448(9) . ?
O10_1 C3_1 1.450(9) . ?
O12_1 C9_1 1.445(9) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C1_1 C4_1 1.532(12) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C2_1 C4_1 1.544(11) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C3_1 C4_1 1.545(12) . ?
C4_1 N1_1 1.466(10) . ?
C5_1 C6_1 1.537(11) . ?
C5_1 N1_1 1.332(11) . ?
C5_1 O25_1 1.219(10) . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
C6_1 N2_1 1.458(11) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C7_1 C10_1 1.540(12) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8B_1 0.9900 . ?
C8_1 C10_1 1.541(12) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9B_1 0.9900 . ?
C9_1 C10_1 1.551(12) . ?
C10_1 N5_1 1.480(9) . ?
C11_1 C12_1 1.549(12) . ?
C11_1 N5_1 1.343(11) . ?
C11_1 O26_1 1.221(11) . ?
C12_1 H12A_1 0.9900 . ?
C12_1 H12B_1 0.9900 . ?
C12_1 N6_1 1.461(12) . ?
N1_1 H1_1 0.8800 . ?
N2_1 N3_1 1.229(12) . ?
N3_1 N4_1 1.163(13) . ?
N5_1 H5_1 0.8800 . ?
N6_1 N7_1 1.252(14) . ?
N7_1 N8_1 1.114(15) . ?
Mn1_2 O2_2 1.966(6) . ?
Mn1_2 O4_2 2.049(5) . ?
Mn1_2 O6_2 1.979(5) . ?
Mn1_2 O8_2 1.966(5) . ?
Mn1_2 O10_2 2.026(6) . ?
Mn1_2 O12_2 1.956(5) . ?
Mo1_2 O1_2 1.951(5) . ?
Mo1_2 O2_2 2.355(5) . ?
Mo1_2 O11_2 1.922(6) . ?
Mo1_2 O12_2 2.367(5) . ?
Mo1_2 O13_2 1.692(6) . ?
Mo1_2 O14_2 1.706(6) . ?
Mo2_2 O1_2 1.909(6) . ?
Mo2_2 O2_2 2.379(6) . ?
Mo2_2 O3_2 1.927(6) . ?
Mo2_2 O4_2 2.347(5) . ?
Mo2_2 O15_2 1.711(6) . ?
Mo2_2 O16_2 1.715(6) . ?
Mo3_2 O3_2 1.925(6) . ?
Mo3_2 O4_2 2.326(5) . ?
Mo3_2 O5_2 1.915(6) . ?
Mo3_2 O6_2 2.396(5) . ?
Mo3_2 O17_2 1.709(6) . ?
Mo3_2 O18_2 1.702(6) . ?
Mo4_2 O5_2 1.940(6) . ?
Mo4_2 O6_2 2.356(6) . ?
Mo4_2 O7_2 1.910(6) . ?
Mo4_2 O8_2 2.358(5) . ?
Mo4_2 O19_2 1.708(6) . ?
Mo4_2 O20_2 1.710(6) . ?
Mo5_2 O7_2 1.958(6) . ?
Mo5_2 O8_2 2.386(5) . ?
Mo5_2 O9_2 1.908(6) . ?
Mo5_2 O10_2 2.338(6) . ?
Mo5_2 O21_2 1.707(6) . ?
Mo5_2 O22_2 1.714(6) . ?
Mo6_2 O9_2 1.938(6) . ?
Mo6_2 O10_2 2.339(5) . ?
Mo6_2 O11_2 1.926(6) . ?
Mo6_2 O12_2 2.416(5) . ?
Mo6_2 O23_2 1.707(6) . ?
Mo6_2 O24_2 1.709(6) . ?
O2_2 C1_2 1.448(9) . ?
O4_2 C7_2 1.426(9) . ?
O6_2 C2_2 1.434(9) . ?
O8_2 C8_2 1.438(9) . ?
O10_2 C3_2 1.444(9) . ?
O12_2 C9_2 1.434(9) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C1_2 C4_2 1.537(12) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C2_2 C4_2 1.543(11) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C3_2 C4_2 1.537(12) . ?
C4_2 N1_2 1.469(9) . ?
C5_2 C6_2 1.553(11) . ?
C5_2 N1_2 1.346(11) . ?
C5_2 O25_2 1.210(10) . ?
C6_2 H6AA_2 0.9900 . ?
C6_2 H6AB_2 0.9900 . ?
C6_2 H6BC_2 0.9900 . ?
C6_2 H6BD_2 0.9900 . ?
C6_2 N2_2 1.456(9) . ?
C6_2 N2_2 1.474(10) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7B_2 0.9900 . ?
C7_2 C10_2 1.538(11) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8B_2 0.9900 . ?
C8_2 C10_2 1.546(11) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9B_2 0.9900 . ?
C9_2 C10_2 1.542(11) . ?
C10_2 N5_2 1.478(9) . ?
C11_2 C12_2 1.536(11) . ?
C11_2 N5_2 1.352(10) . ?
C11_2 O26_2 1.209(10) . ?
C12_2 H12A_2 0.9900 . ?
C12_2 H12B_2 0.9900 . ?
C12_2 N6_2 1.464(11) . ?
N1_2 H1_2 0.8800 . ?
N2_2 N3_2 1.222(9) . ?
N2_2 N3_2 1.242(10) . ?
N3_2 N4_2 1.135(10) . ?
N3_2 N4_2 1.143(10) . ?
N5_2 H5_2 0.8800 . ?
N6_2 N7_2 1.242(12) . ?
N7_2 N8_2 1.144(13) . ?
Mn1_3 O2_3 2.114(6) . ?
Mn1_3 O4_3 1.925(5) . ?
Mn1_3 O6_3 1.918(5) . ?
Mn1_3 O8_3 2.102(6) . ?
Mn1_3 O10_3 1.936(6) . ?
Mn1_3 O11_3 1.930(5) . ?
Mo1_3 O1_3 1.917(6) . ?
Mo1_3 O2_3 2.299(6) . ?
Mo1_3 O12_3 1.933(6) . ?
Mo1_3 O11_3 2.426(6) . ?
Mo1_3 O13_3 1.702(7) . ?
Mo1_3 O14_3 1.716(6) . ?
Mo2_3 O1_3 1.947(6) . ?
Mo2_3 O2_3 2.313(6) . ?
Mo2_3 O3_3 1.913(6) . ?
Mo2_3 O4_3 2.407(6) . ?
Mo2_3 O15_3 1.702(7) . ?
Mo2_3 O16_3 1.711(6) . ?
Mo3_3 O3_3 1.935(6) . ?
Mo3_3 O4_3 2.343(5) . ?
Mo3_3 O5_3 1.937(6) . ?
Mo3_3 O6_3 2.349(6) . ?
Mo3_3 O17_3 1.699(7) . ?
Mo3_3 O18_3 1.705(7) . ?
Mo4_3 O5_3 1.919(6) . ?
Mo4_3 O6_3 2.426(6) . ?
Mo4_3 O7_3 1.956(6) . ?
Mo4_3 O8_3 2.294(6) . ?
Mo4_3 O19_3 1.699(7) . ?
Mo4_3 O20_3 1.714(7) . ?
Mo5_3 O7_3 1.907(7) . ?
Mo5_3 O8_3 2.316(6) . ?
Mo5_3 O9_3 1.920(6) . ?
Mo5_3 O10_3 2.443(6) . ?
Mo5_3 O21_3 1.712(7) . ?
Mo5_3 O22_3 1.706(7) . ?
Mo6_3 O9_3 1.926(7) . ?
Mo6_3 O10_3 2.352(6) . ?
Mo6_3 O12_3 1.913(6) . ?
Mo6_3 O11_3 2.371(5) . ?
Mo6_3 O23_3 1.698(7) . ?
Mo6_3 O24_3 1.711(7) . ?
O2_3 C1_3 1.447(9) . ?
O4_3 C7_3 1.452(9) . ?
O6_3 C2_3 1.443(9) . ?
O8_3 C8_3 1.432(10) . ?
O10_3 C3_3 1.449(10) . ?
O11_3 C9_3 1.439(9) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C1_3 C4_3 1.539(12) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C2_3 C4_3 1.537(12) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C3_3 C4_3 1.536(12) . ?
C4_3 N1_3 1.478(10) . ?
C5_3 C6_3 1.560(11) . ?
C5_3 N1_3 1.350(11) . ?
C5_3 O25_3 1.211(11) . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
C6_3 N2_3 1.462(12) . ?
C7_3 H7A_3 0.9900 . ?
C7_3 H7B_3 0.9900 . ?
C7_3 C10_3 1.534(12) . ?
C8_3 H8A_3 0.9900 . ?
C8_3 H8B_3 0.9900 . ?
C8_3 C10_3 1.556(12) . ?
C9_3 H9A_3 0.9900 . ?
C9_3 H9B_3 0.9900 . ?
C9_3 C10_3 1.544(11) . ?
C10_3 N5_3 1.473(10) . ?
C11_3 C12_3 1.551(11) . ?
C11_3 N5_3 1.355(10) . ?
C11_3 O26_3 1.220(10) . ?
C12_3 H12A_3 0.9900 . ?
C12_3 H12B_3 0.9900 . ?
C12_3 N6_3 1.470(11) . ?
N1_3 H1_3 0.8800 . ?
N2_3 N3_3 1.226(13) . ?
N3_3 N4_3 1.123(14) . ?
N5_3 H5_3 0.8800 . ?
N6_3 N7_3 1.219(12) . ?
N7_3 N8_3 1.118(13) . ?
Mn1_4 O2_4 1.923(5) . ?
Mn1_4 O4_4 1.975(6) . ?
Mn1_4 O6_4 2.050(6) . ?
Mn1_4 O8_4 1.924(6) . ?
Mn1_4 O10_4 2.000(6) . ?
Mn1_4 O12_4 2.069(6) . ?
Mo1_4 O1_4 1.915(6) . ?
Mo1_4 O2_4 2.394(5) . ?
Mo1_4 O11_4 1.934(6) . ?
Mo1_4 O12_4 2.319(6) . ?
Mo1_4 O13_4 1.715(6) . ?
Mo1_4 O14_4 1.701(6) . ?
Mo2_4 O1_4 1.934(6) . ?
Mo2_4 O2_4 2.379(5) . ?
Mo2_4 O3_4 1.932(6) . ?
Mo2_4 O4_4 2.355(6) . ?
Mo2_4 O15_4 1.716(7) . ?
Mo2_4 O16_4 1.711(6) . ?
Mo3_4 O3_4 1.916(6) . ?
Mo3_4 O4_4 2.417(6) . ?
Mo3_4 O5_4 1.905(6) . ?
Mo3_4 O6_4 2.373(6) . ?
Mo3_4 O17_4 1.702(6) . ?
Mo3_4 O18_4 1.704(6) . ?
Mo4_4 O5_4 1.933(6) . ?
Mo4_4 O6_4 2.323(6) . ?
Mo4_4 O7_4 1.944(6) . ?
Mo4_4 O8_4 2.429(5) . ?
Mo4_4 O19_4 1.689(6) . ?
Mo4_4 O20_4 1.709(6) . ?
Mo5_4 O7_4 1.907(6) . ?
Mo5_4 O8_4 2.373(5) . ?
Mo5_4 O9_4 1.931(5) . ?
Mo5_4 O10_4 2.337(6) . ?
Mo5_4 O21_4 1.713(6) . ?
Mo5_4 O22_4 1.722(6) . ?
Mo6_4 O9_4 1.932(6) . ?
Mo6_4 O10_4 2.373(5) . ?
Mo6_4 O11_4 1.922(6) . ?
Mo6_4 O12_4 2.308(5) . ?
Mo6_4 O23_4 1.706(6) . ?
Mo6_4 O24_4 1.709(6) . ?
O2_4 C1_4 1.445(9) . ?
O4_4 C7_4 1.437(9) . ?
O6_4 C2_4 1.433(9) . ?
O8_4 C8_4 1.444(9) . ?
O10_4 C3_4 1.418(9) . ?
O12_4 C9_4 1.434(9) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C1_4 C4_4 1.546(12) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C2_4 C4_4 1.551(12) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C3_4 C4_4 1.552(11) . ?
C4_4 N1_4 1.480(9) . ?
C5_4 C6_4 1.544(12) . ?
C5_4 N1_4 1.334(11) . ?
C5_4 O25_4 1.216(11) . ?
C6_4 H6A_4 0.9900 . ?
C6_4 H6B_4 0.9900 . ?
C6_4 N2_4 1.462(12) . ?
C7_4 H7A_4 0.9900 . ?
C7_4 H7B_4 0.9900 . ?
C7_4 C10_4 1.552(12) . ?
C8_4 H8A_4 0.9900 . ?
C8_4 H8B_4 0.9900 . ?
C8_4 C10_4 1.530(12) . ?
C9_4 H9A_4 0.9900 . ?
C9_4 H9B_4 0.9900 . ?
C9_4 C10_4 1.544(11) . ?
C10_4 N5_4 1.468(10) . ?
C11_4 C12_4 1.533(12) . ?
C11_4 N5_4 1.346(11) . ?
C11_4 O26_4 1.213(11) . ?
C12_4 H12A_4 0.9900 . ?
C12_4 H12B_4 0.9900 . ?
C12_4 N6_4 1.462(10) . ?
N1_4 H1_4 0.8800 . ?
N2_4 N3_4 1.205(16) . ?
N3_4 N4_4 1.117(17) . ?
N5_4 H5_4 0.8800 . ?
N6_4 N7_4 1.249(12) . ?
N7_4 N8_4 1.124(12) . ?
N20_5 C21_5 1.493(13) . ?
N20_5 C25_5 1.513(12) . ?
N20_5 C29_5 1.554(13) . ?
N20_5 C33_5 1.538(14) . ?
C21_5 H21A_5 0.9900 . ?
C21_5 H21B_5 0.9900 . ?
C21_5 C22_5 1.497(15) . ?
C22_5 H22A_5 0.9900 . ?
C22_5 H22B_5 0.9900 . ?
C22_5 C23_5 1.599(16) . ?
C23_5 H23A_5 0.9900 . ?
C23_5 H23B_5 0.9900 . ?
C23_5 C24_5 1.478(16) . ?
C24_5 H24A_5 0.9800 . ?
C24_5 H24B_5 0.9800 . ?
C24_5 H24C_5 0.9800 . ?
C25_5 H25A_5 0.9900 . ?
C25_5 H25B_5 0.9900 . ?
C25_5 C26_5 1.525(15) . ?
C26_5 H26A_5 0.9900 . ?
C26_5 H26B_5 0.9900 . ?
C26_5 C27_5 1.554(14) . ?
C27_5 H27A_5 0.9900 . ?
C27_5 H27B_5 0.9900 . ?
C27_5 C28_5 1.500(17) . ?
C28_5 H28A_5 0.9800 . ?
C28_5 H28B_5 0.9800 . ?
C28_5 H28C_5 0.9800 . ?
C29_5 H29A_5 0.9900 . ?
C29_5 H29B_5 0.9900 . ?
C29_5 C30_5 1.474(15) . ?
C30_5 H30A_5 0.9900 . ?
C30_5 H30B_5 0.9900 . ?
C30_5 C31_5 1.505(15) . ?
C31_5 H31A_5 0.9900 . ?
C31_5 H31B_5 0.9900 . ?
C31_5 C32_5 1.482(17) . ?
C32_5 H32A_5 0.9800 . ?
C32_5 H32B_5 0.9800 . ?
C32_5 H32C_5 0.9800 . ?
C33_5 H33A_5 0.9900 . ?
C33_5 H33B_5 0.9900 . ?
C33_5 C34_5 1.513(14) . ?
C34_5 H34A_5 0.9900 . ?
C34_5 H34B_5 0.9900 . ?
C34_5 C35_5 1.504(16) . ?
C35_5 H35A_5 0.9900 . ?
C35_5 H35B_5 0.9900 . ?
C35_5 C36_5 1.522(16) . ?
C36_5 H36A_5 0.9800 . ?
C36_5 H36B_5 0.9800 . ?
C36_5 H36C_5 0.9800 . ?
N20_6 C21_6 1.494(16) . ?
N20_6 C25_6 1.493(16) . ?
N20_6 C29_6 1.510(16) . ?
N20_6 C33_6 1.576(17) . ?
C21_6 H21A_6 0.9900 . ?
C21_6 H21B_6 0.9900 . ?
C21_6 C22_6 1.43(2) . ?
C22_6 H22A_6 0.9900 . ?
C22_6 H22B_6 0.9900 . ?
C22_6 C23_6 1.62(2) . ?
C23_6 H23A_6 0.9900 . ?
C23_6 H23B_6 0.9900 . ?
C23_6 C24_6 1.516(19) . ?
C24_6 H24A_6 0.9800 . ?
C24_6 H24B_6 0.9800 . ?
C24_6 H24C_6 0.9800 . ?
C25_6 H25A_6 0.9900 . ?
C25_6 H25B_6 0.9900 . ?
C25_6 C26_6 1.502(16) . ?
C26_6 H26A_6 0.9900 . ?
C26_6 H26B_6 0.9900 . ?
C26_6 C27_6 1.516(16) . ?
C27_6 H27A_6 0.9900 . ?
C27_6 H27B_6 0.9900 . ?
C27_6 C28_6 1.494(18) . ?
C28_6 H28A_6 0.9800 . ?
C28_6 H28B_6 0.9800 . ?
C28_6 H28C_6 0.9800 . ?
C29_6 H29A_6 0.9900 . ?
C29_6 H29B_6 0.9900 . ?
C29_6 H29C_6 0.9900 . ?
C29_6 H29D_6 0.9900 . ?
C29_6 C30_6 1.60(3) . ?
C29_6 C30_6 1.32(5) . ?
C30_6 H30A_6 0.9900 . ?
C30_6 H30B_6 0.9900 . ?
C30_6 C31_6 1.49(6) . ?
C30_6 C31_6 1.54(3) . ?
C30_6 H30C_6 0.9900 . ?
C30_6 H30D_6 0.9900 . ?
C31_6 H31A_6 0.9900 . ?
C31_6 H31B_6 0.9900 . ?
C31_6 C32_6 1.58(6) . ?
C31_6 C32_6 1.47(4) . ?
C31_6 H31C_6 0.9900 . ?
C31_6 H31D_6 0.9900 . ?
C32_6 H32A_6 0.9800 . ?
C32_6 H32B_6 0.9800 . ?
C32_6 H32C_6 0.9800 . ?
C32_6 H32D_6 0.9800 . ?
C32_6 H32E_6 0.9800 . ?
C32_6 H32F_6 0.9800 . ?
C33_6 H33A_6 0.9900 . ?
C33_6 H33B_6 0.9900 . ?
C33_6 C34_6 1.46(2) . ?
C34_6 H34A_6 0.9900 . ?
C34_6 H34B_6 0.9900 . ?
C34_6 C35_6 1.59(2) . ?
C35_6 H35A_6 0.9900 . ?
C35_6 H35B_6 0.9900 . ?
C35_6 C36_6 1.56(2) . ?
C36_6 H36A_6 0.9800 . ?
C36_6 H36B_6 0.9800 . ?
C36_6 H36C_6 0.9800 . ?
N20_7 C21_7 1.527(8) . ?
N20_7 C25_7 1.520(8) . ?
N20_7 C29_7 1.523(8) . ?
N20_7 C33_7 1.526(8) . ?
C21_7 H21A_7 0.9900 . ?
C21_7 H21B_7 0.9900 . ?
C21_7 C22_7 1.512(8) . ?
C22_7 H22A_7 0.9900 . ?
C22_7 H22B_7 0.9900 . ?
C22_7 C23_7 1.535(8) . ?
C23_7 H23A_7 0.9900 . ?
C23_7 H23B_7 0.9900 . ?
C23_7 C24_7 1.490(9) . ?
C24_7 H24A_7 0.9800 . ?
C24_7 H24B_7 0.9800 . ?
C24_7 H24C_7 0.9800 . ?
C25_7 H25A_7 0.9900 . ?
C25_7 H25B_7 0.9900 . ?
C25_7 C26_7 1.510(8) . ?
C26_7 H26A_7 0.9900 . ?
C26_7 H26B_7 0.9900 . ?
C26_7 C27_7 1.522(9) . ?
C27_7 H27A_7 0.9900 . ?
C27_7 H27B_7 0.9900 . ?
C27_7 H27C_7 0.9900 . ?
C27_7 H27D_7 0.9900 . ?
C27_7 C28_7 1.480(10) . ?
C27_7 C28_7 1.491(10) . ?
C28_7 H28A_7 0.9800 . ?
C28_7 H28B_7 0.9800 . ?
C28_7 H28C_7 0.9800 . ?
C28_7 H28D_7 0.9800 . ?
C28_7 H28E_7 0.9800 . ?
C28_7 H28F_7 0.9800 . ?
C29_7 H29A_7 0.9900 . ?
C29_7 H29B_7 0.9900 . ?
C29_7 C30_7 1.513(8) . ?
C30_7 H30A_7 0.9900 . ?
C30_7 H30B_7 0.9900 . ?
C30_7 C31_7 1.525(8) . ?
C31_7 H31A_7 0.9900 . ?
C31_7 H31B_7 0.9900 . ?
C31_7 C32_7 1.490(9) . ?
C32_7 H32A_7 0.9800 . ?
C32_7 H32B_7 0.9800 . ?
C32_7 H32C_7 0.9800 . ?
C33_7 H33A_7 0.9900 . ?
C33_7 H33B_7 0.9900 . ?
C33_7 C34_7 1.511(8) . ?
C34_7 H34A_7 0.9900 . ?
C34_7 H34B_7 0.9900 . ?
C34_7 C35_7 1.528(8) . ?
C35_7 H35A_7 0.9900 . ?
C35_7 H35B_7 0.9900 . ?
C35_7 C36_7 1.490(9) . ?
C36_7 H36A_7 0.9800 . ?
C36_7 H36B_7 0.9800 . ?
C36_7 H36C_7 0.9800 . ?
N20_8 C21_8 1.522(8) . ?
N20_8 C25_8 1.521(8) . ?
N20_8 C29_8 1.518(8) . ?
N20_8 C33_8 1.524(8) . ?
C21_8 H21A_8 0.9900 . ?
C21_8 H21B_8 0.9900 . ?
C21_8 C22_8 1.509(8) . ?
C22_8 H22A_8 0.9900 . ?
C22_8 H22B_8 0.9900 . ?
C22_8 C23_8 1.527(8) . ?
C23_8 H23A_8 0.9900 . ?
C23_8 H23B_8 0.9900 . ?
C23_8 C24_8 1.490(9) . ?
C24_8 H24A_8 0.9800 . ?
C24_8 H24B_8 0.9800 . ?
C24_8 H24C_8 0.9800 . ?
C25_8 H25A_8 0.9900 . ?
C25_8 H25B_8 0.9900 . ?
C25_8 C26_8 1.514(9) . ?
C26_8 H26A_8 0.9900 . ?
C26_8 H26B_8 0.9900 . ?
C26_8 C27_8 1.529(9) . ?
C27_8 H27A_8 0.9900 . ?
C27_8 H27B_8 0.9900 . ?
C27_8 C28_8 1.487(10) . ?
C28_8 H28A_8 0.9800 . ?
C28_8 H28B_8 0.9800 . ?
C28_8 H28C_8 0.9800 . ?
C29_8 H29A_8 0.9900 . ?
C29_8 H29B_8 0.9900 . ?
C29_8 C30_8 1.513(8) . ?
C30_8 H30A_8 0.9900 . ?
C30_8 H30B_8 0.9900 . ?
C30_8 C31_8 1.523(8) . ?
C31_8 H31A_8 0.9900 . ?
C31_8 H31B_8 0.9900 . ?
C31_8 C32_8 1.488(9) . ?
C32_8 H32A_8 0.9800 . ?
C32_8 H32B_8 0.9800 . ?
C32_8 H32C_8 0.9800 . ?
C33_8 H33A_8 0.9900 . ?
C33_8 H33B_8 0.9900 . ?
C33_8 C34_8 1.508(8) . ?
C34_8 H34A_8 0.9900 . ?
C34_8 H34B_8 0.9900 . ?
C34_8 C35_8 1.529(8) . ?
C35_8 H35A_8 0.9900 . ?
C35_8 H35B_8 0.9900 . ?
C35_8 C36_8 1.487(9) . ?
C36_8 H36A_8 0.9800 . ?
C36_8 H36B_8 0.9800 . ?
C36_8 H36C_8 0.9800 . ?
N20_9 C21_9 1.517(9) . ?
N20_9 C25_9 1.527(10) . ?
N20_9 C25_9 1.532(9) . ?
N20_9 C29_9 1.526(9) . ?
N20_9 C33_9 1.520(8) . ?
C21_9 H21A_9 0.9900 . ?
C21_9 H21B_9 0.9900 . ?
C21_9 C22_9 1.512(9) . ?
C22_9 H22A_9 0.9900 . ?
C22_9 H22B_9 0.9900 . ?
C22_9 C23_9 1.530(10) . ?
C23_9 H23A_9 0.9900 . ?
C23_9 H23B_9 0.9900 . ?
C23_9 H23C_9 0.9900 . ?
C23_9 H23D_9 0.9900 . ?
C23_9 C24_9 1.486(10) . ?
C23_9 C24_9 1.492(10) . ?
C24_9 H24A_9 0.9800 . ?
C24_9 H24B_9 0.9800 . ?
C24_9 H24C_9 0.9800 . ?
C24_9 H24D_9 0.9800 . ?
C24_9 H24E_9 0.9800 . ?
C24_9 H24F_9 0.9800 . ?
C25_9 H25A_9 0.9900 . ?
C25_9 H25B_9 0.9900 . ?
C25_9 C26_9 1.511(10) . ?
C25_9 C26_9 1.510(10) . ?
C25_9 H25C_9 0.9900 . ?
C25_9 H25D_9 0.9900 . ?
C26_9 H26A_9 0.9900 . ?
C26_9 H26B_9 0.9900 . ?
C26_9 C27_9 1.530(10) . ?
C26_9 C27_9 1.530(10) . ?
C26_9 H26C_9 0.9900 . ?
C26_9 H26D_9 0.9900 . ?
C27_9 H27A_9 0.9900 . ?
C27_9 H27B_9 0.9900 . ?
C27_9 C28_9 1.480(10) . ?
C27_9 C28_9 1.482(10) . ?
C27_9 H27C_9 0.9900 . ?
C27_9 H27D_9 0.9900 . ?
C28_9 H28A_9 0.9800 . ?
C28_9 H28B_9 0.9800 . ?
C28_9 H28C_9 0.9800 . ?
C28_9 H28D_9 0.9800 . ?
C28_9 H28E_9 0.9800 . ?
C28_9 H28F_9 0.9800 . ?
C29_9 H29A_9 0.9900 . ?
C29_9 H29B_9 0.9900 . ?
C29_9 C30_9 1.507(9) . ?
C30_9 H30A_9 0.9900 . ?
C30_9 H30B_9 0.9900 . ?
C30_9 C31_9 1.530(9) . ?
C31_9 H31A_9 0.9900 . ?
C31_9 H31B_9 0.9900 . ?
C31_9 C32_9 1.485(9) . ?
C32_9 H32A_9 0.9800 . ?
C32_9 H32B_9 0.9800 . ?
C32_9 H32C_9 0.9800 . ?
C33_9 H33A_9 0.9900 . ?
C33_9 H33B_9 0.9900 . ?
C33_9 C34_9 1.518(9) . ?
C34_9 H34A_9 0.9900 . ?
C34_9 H34B_9 0.9900 . ?
C34_9 C35_9 1.529(9) . ?
C35_9 H35A_9 0.9900 . ?
C35_9 H35B_9 0.9900 . ?
C35_9 C36_9 1.483(9) . ?
C36_9 H36A_9 0.9800 . ?
C36_9 H36B_9 0.9800 . ?
C36_9 H36C_9 0.9800 . ?
N20_10 C21_10 1.521(8) . ?
N20_10 C25_10 1.527(8) . ?
N20_10 C29_10 1.523(8) . ?
N20_10 C33_10 1.516(8) . ?
C21_10 H21A_10 0.9900 . ?
C21_10 H21B_10 0.9900 . ?
C21_10 C22_10 1.516(9) . ?
C22_10 H22A_10 0.9900 . ?
C22_10 H22B_10 0.9900 . ?
C22_10 C23_10 1.531(9) . ?
C23_10 H23A_10 0.9900 . ?
C23_10 H23B_10 0.9900 . ?
C23_10 C24_10 1.488(9) . ?
C24_10 H24A_10 0.9800 . ?
C24_10 H24B_10 0.9800 . ?
C24_10 H24C_10 0.9800 . ?
C25_10 H25A_10 0.9900 . ?
C25_10 H25B_10 0.9900 . ?
C25_10 H25C_10 0.9900 . ?
C25_10 H25D_10 0.9900 . ?
C25_10 C26_10 1.508(10) . ?
C25_10 C26_10 1.520(10) . ?
C26_10 H26A_10 0.9900 . ?
C26_10 H26B_10 0.9900 . ?
C26_10 C27_10 1.530(10) . ?
C26_10 C27_10 1.526(10) . ?
C26_10 H26C_10 0.9900 . ?
C26_10 H26D_10 0.9900 . ?
C27_10 H27A_10 0.9900 . ?
C27_10 H27B_10 0.9900 . ?
C27_10 C28_10 1.480(10) . ?
C27_10 C28_10 1.485(10) . ?
C27_10 H27C_10 0.9900 . ?
C27_10 H27D_10 0.9900 . ?
C28_10 H28A_10 0.9800 . ?
C28_10 H28B_10 0.9800 . ?
C28_10 H28C_10 0.9800 . ?
C28_10 H28D_10 0.9800 . ?
C28_10 H28E_10 0.9800 . ?
C28_10 H28F_10 0.9800 . ?
C29_10 H29A_10 0.9900 . ?
C29_10 H29B_10 0.9900 . ?
C29_10 C30_10 1.510(9) . ?
C30_10 H30A_10 0.9900 . ?
C30_10 H30B_10 0.9900 . ?
C30_10 C31_10 1.528(9) . ?
C31_10 H31A_10 0.9900 . ?
C31_10 H31B_10 0.9900 . ?
C31_10 C32_10 1.478(9) . ?
C32_10 H32A_10 0.9800 . ?
C32_10 H32B_10 0.9800 . ?
C32_10 H32C_10 0.9800 . ?
C33_10 H33A_10 0.9900 . ?
C33_10 H33B_10 0.9900 . ?
C33_10 C34_10 1.517(9) . ?
C34_10 H34A_10 0.9900 . ?
C34_10 H34B_10 0.9900 . ?
C34_10 C35_10 1.526(9) . ?
C35_10 H35A_10 0.9900 . ?
C35_10 H35B_10 0.9900 . ?
C35_10 C36_10 1.487(9) . ?
C36_10 H36A_10 0.9800 . ?
C36_10 H36B_10 0.9800 . ?
C36_10 H36C_10 0.9800 . ?
N20_11 C21_11 1.540(10) . ?
N20_11 C21_11 1.533(10) . ?
N20_11 C25_11 1.522(9) . ?
N20_11 C29_11 1.512(10) . ?
N20_11 C29_11 1.524(10) . ?
N20_11 C33_11 1.531(9) . ?
C21_11 H21A_11 0.9900 . ?
C21_11 H21B_11 0.9900 . ?
C21_11 C22_11 1.515(10) . ?
C21_11 C22_11 1.515(10) . ?
C21_11 H21C_11 0.9900 . ?
C21_11 H21D_11 0.9900 . ?
C22_11 H22A_11 0.9900 . ?
C22_11 H22B_11 0.9900 . ?
C22_11 C23_11 1.540(10) . ?
C22_11 C23_11 1.537(10) . ?
C22_11 H22C_11 0.9900 . ?
C22_11 H22D_11 0.9900 . ?
C23_11 H23A_11 0.9900 . ?
C23_11 H23B_11 0.9900 . ?
C23_11 C24_11 1.485(10) . ?
C23_11 C24_11 1.477(10) . ?
C23_11 H23C_11 0.9900 . ?
C23_11 H23D_11 0.9900 . ?
C24_11 H24A_11 0.9800 . ?
C24_11 H24B_11 0.9800 . ?
C24_11 H24C_11 0.9800 . ?
C24_11 H24D_11 0.9800 . ?
C24_11 H24E_11 0.9800 . ?
C24_11 H24F_11 0.9800 . ?
C25_11 H25A_11 0.9900 . ?
C25_11 H25B_11 0.9900 . ?
C25_11 C26_11 1.505(10) . ?
C26_11 H26A_11 0.9900 . ?
C26_11 H26B_11 0.9900 . ?
C26_11 C27_11 1.520(9) . ?
C27_11 H27A_11 0.9900 . ?
C27_11 H27B_11 0.9900 . ?
C27_11 C28_11 1.472(10) . ?
C28_11 H28A_11 0.9800 . ?
C28_11 H28B_11 0.9800 . ?
C28_11 H28C_11 0.9800 . ?
C29_11 H29A_11 0.9900 . ?
C29_11 H29B_11 0.9900 . ?
C29_11 C30_11 1.511(10) . ?
C29_11 C30_11 1.511(10) . ?
C29_11 H29C_11 0.9900 . ?
C29_11 H29D_11 0.9900 . ?
C30_11 H30A_11 0.9900 . ?
C30_11 H30B_11 0.9900 . ?
C30_11 C31_11 1.526(10) . ?
C30_11 C31_11 1.532(10) . ?
C30_11 H30C_11 0.9900 . ?
C30_11 H30D_11 0.9900 . ?
C31_11 H31A_11 0.9900 . ?
C31_11 H31B_11 0.9900 . ?
C31_11 C32_11 1.479(10) . ?
C31_11 C32_11 1.483(10) . ?
C31_11 H31C_11 0.9900 . ?
C31_11 H31D_11 0.9900 . ?
C32_11 H32A_11 0.9800 . ?
C32_11 H32B_11 0.9800 . ?
C32_11 H32C_11 0.9800 . ?
C32_11 H32D_11 0.9800 . ?
C32_11 H32E_11 0.9800 . ?
C32_11 H32F_11 0.9800 . ?
C33_11 H33A_11 0.9900 . ?
C33_11 H33B_11 0.9900 . ?
C33_11 C34_11 1.504(10) . ?
C34_11 H34A_11 0.9900 . ?
C34_11 H34B_11 0.9900 . ?
C34_11 C35_11 1.506(10) . ?
C35_11 H35A_11 0.9900 . ?
C35_11 H35B_11 0.9900 . ?
C35_11 C36_11 1.467(10) . ?
C36_11 H36A_11 0.9800 . ?
C36_11 H36B_11 0.9800 . ?
C36_11 H36C_11 0.9800 . ?
N20_12 C21_12 1.545(8) . ?
N20_12 C25_12 1.534(8) . ?
N20_12 C29_12 1.510(8) . ?
N20_12 C33_12 1.514(8) . ?
C21_12 H21A_12 0.9900 . ?
C21_12 H21B_12 0.9900 . ?
C21_12 C22_12 1.490(9) . ?
C22_12 H22A_12 0.9900 . ?
C22_12 H22B_12 0.9900 . ?
C22_12 C23_12 1.526(9) . ?
C23_12 H23A_12 0.9900 . ?
C23_12 H23B_12 0.9900 . ?
C23_12 C24_12 1.487(9) . ?
C24_12 H24A_12 0.9800 . ?
C24_12 H24B_12 0.9800 . ?
C24_12 H24C_12 0.9800 . ?
C25_12 H25A_12 0.9900 . ?
C25_12 H25B_12 0.9900 . ?
C25_12 C26_12 1.511(9) . ?
C26_12 H26A_12 0.9900 . ?
C26_12 H26B_12 0.9900 . ?
C26_12 C27_12 1.530(9) . ?
C27_12 H27A_12 0.9900 . ?
C27_12 H27B_12 0.9900 . ?
C27_12 C28_12 1.488(9) . ?
C28_12 H28A_12 0.9800 . ?
C28_12 H28B_12 0.9800 . ?
C28_12 H28C_12 0.9800 . ?
C29_12 H29A_12 0.9900 . ?
C29_12 H29B_12 0.9900 . ?
C29_12 C30_12 1.503(9) . ?
C30_12 H30A_12 0.9900 . ?
C30_12 H30B_12 0.9900 . ?
C30_12 C31_12 1.532(9) . ?
C31_12 H31A_12 0.9900 . ?
C31_12 H31B_12 0.9900 . ?
C31_12 C32_12 1.469(9) . ?
C32_12 H32A_12 0.9800 . ?
C32_12 H32B_12 0.9800 . ?
C32_12 H32C_12 0.9800 . ?
C33_12 H33A_12 0.9900 . ?
C33_12 H33B_12 0.9900 . ?
C33_12 C34_12 1.499(9) . ?
C34_12 H34A_12 0.9900 . ?
C34_12 H34B_12 0.9900 . ?
C34_12 C35_12 1.537(9) . ?
C35_12 H35A_12 0.9900 . ?
C35_12 H35B_12 0.9900 . ?
C35_12 C36_12 1.484(9) . ?
C36_12 H36A_12 0.9800 . ?
C36_12 H36B_12 0.9800 . ?
C36_12 H36C_12 0.9800 . ?
N20_13 C21_13 1.519(8) . ?
N20_13 C25_13 1.519(8) . ?
N20_13 C29_13 1.523(8) . ?
N20_13 C33_13 1.522(8) . ?
C21_13 H21A_13 0.9900 . ?
C21_13 H21B_13 0.9900 . ?
C21_13 C22_13 1.513(9) . ?
C22_13 H22A_13 0.9900 . ?
C22_13 H22B_13 0.9900 . ?
C22_13 C23_13 1.532(9) . ?
C23_13 H23A_13 0.9900 . ?
C23_13 H23B_13 0.9900 . ?
C23_13 C24_13 1.465(9) . ?
C24_13 H24A_13 0.9800 . ?
C24_13 H24B_13 0.9800 . ?
C24_13 H24C_13 0.9800 . ?
C25_13 H25A_13 0.9900 . ?
C25_13 H25B_13 0.9900 . ?
C25_13 C26_13 1.508(8) . ?
C26_13 H26A_13 0.9900 . ?
C26_13 H26B_13 0.9900 . ?
C26_13 C27_13 1.528(9) . ?
C27_13 H27A_13 0.9900 . ?
C27_13 H27B_13 0.9900 . ?
C27_13 C28_13 1.490(9) . ?
C28_13 H28A_13 0.9800 . ?
C28_13 H28B_13 0.9800 . ?
C28_13 H28C_13 0.9800 . ?
C29_13 H29A_13 0.9900 . ?
C29_13 H29B_13 0.9900 . ?
C29_13 C30_13 1.512(9) . ?
C30_13 H30A_13 0.9900 . ?
C30_13 H30B_13 0.9900 . ?
C30_13 C31_13 1.524(8) . ?
C31_13 H31A_13 0.9900 . ?
C31_13 H31B_13 0.9900 . ?
C31_13 C32_13 1.482(9) . ?
C32_13 H32A_13 0.9800 . ?
C32_13 H32B_13 0.9800 . ?
C32_13 H32C_13 0.9800 . ?
C33_13 H33A_13 0.9900 . ?
C33_13 H33B_13 0.9900 . ?
C33_13 C34_13 1.511(8) . ?
C34_13 H34A_13 0.9900 . ?
C34_13 H34B_13 0.9900 . ?
C34_13 C35_13 1.523(9) . ?
C35_13 H35A_13 0.9900 . ?
C35_13 H35B_13 0.9900 . ?
C35_13 C36_13 1.480(9) . ?
C36_13 H36A_13 0.9800 . ?
C36_13 H36B_13 0.9800 . ?
C36_13 H36C_13 0.9800 . ?
N20_14 C21_14 1.529(8) . ?
N20_14 C25_14 1.523(8) . ?
N20_14 C29_14 1.526(8) . ?
N20_14 C33_14 1.522(8) . ?
C21_14 H21A_14 0.9900 . ?
C21_14 H21B_14 0.9900 . ?
C21_14 C22_14 1.512(9) . ?
C22_14 H22A_14 0.9900 . ?
C22_14 H22B_14 0.9900 . ?
C22_14 C23_14 1.529(9) . ?
C23_14 H23A_14 0.9900 . ?
C23_14 H23B_14 0.9900 . ?
C23_14 C24_14 1.467(9) . ?
C24_14 H24A_14 0.9800 . ?
C24_14 H24B_14 0.9800 . ?
C24_14 H24C_14 0.9800 . ?
C25_14 H25A_14 0.9900 . ?
C25_14 H25B_14 0.9900 . ?
C25_14 C26_14 1.506(9) . ?
C26_14 H26A_14 0.9900 . ?
C26_14 H26B_14 0.9900 . ?
C26_14 C27_14 1.524(9) . ?
C27_14 H27A_14 0.9900 . ?
C27_14 H27B_14 0.9900 . ?
C27_14 C28_14 1.486(9) . ?
C28_14 H28A_14 0.9800 . ?
C28_14 H28B_14 0.9800 . ?
C28_14 H28C_14 0.9800 . ?
C29_14 H29A_14 0.9900 . ?
C29_14 H29B_14 0.9900 . ?
C29_14 C30_14 1.511(9) . ?
C30_14 H30A_14 0.9900 . ?
C30_14 H30B_14 0.9900 . ?
C30_14 C31_14 1.531(8) . ?
C31_14 H31A_14 0.9900 . ?
C31_14 H31B_14 0.9900 . ?
C31_14 C32_14 1.488(9) . ?
C32_14 H32A_14 0.9800 . ?
C32_14 H32B_14 0.9800 . ?
C32_14 H32C_14 0.9800 . ?
C33_14 H33A_14 0.9900 . ?
C33_14 H33B_14 0.9900 . ?
C33_14 C34_14 1.508(8) . ?
C34_14 H34A_14 0.9900 . ?
C34_14 H34B_14 0.9900 . ?
C34_14 C35_14 1.528(9) . ?
C35_14 H35A_14 0.9900 . ?
C35_14 H35B_14 0.9900 . ?
C35_14 C36_14 1.490(9) . ?
C36_14 H36A_14 0.9800 . ?
C36_14 H36B_14 0.9800 . ?
C36_14 H36C_14 0.9800 . ?
N20_15 C21_15 1.514(9) . ?
N20_15 C25_15 1.543(9) . ?
N20_15 C29_15 1.516(9) . ?
N20_15 C33_15 1.519(10) . ?
C21_15 H21A_15 0.9900 . ?
C21_15 H21B_15 0.9900 . ?
C21_15 C22_15 1.497(10) . ?
C22_15 H22A_15 0.9900 . ?
C22_15 H22B_15 0.9900 . ?
C22_15 C23_15 1.533(10) . ?
C23_15 H23A_15 0.9900 . ?
C23_15 H23B_15 0.9900 . ?
C23_15 C24_15 1.469(10) . ?
C24_15 H24A_15 0.9800 . ?
C24_15 H24B_15 0.9800 . ?
C24_15 H24C_15 0.9800 . ?
C25_15 H25A_15 0.9900 . ?
C25_15 H25B_15 0.9900 . ?
C25_15 C26_15 1.517(9) . ?
C26_15 H26A_15 0.9900 . ?
C26_15 H26B_15 0.9900 . ?
C26_15 C27_15 1.526(9) . ?
C27_15 H27A_15 0.9900 . ?
C27_15 H27B_15 0.9900 . ?
C27_15 C28_15 1.481(9) . ?
C28_15 H28A_15 0.9800 . ?
C28_15 H28B_15 0.9800 . ?
C28_15 H28C_15 0.9800 . ?
C29_15 H29A_15 0.9900 . ?
C29_15 H29B_15 0.9900 . ?
C29_15 C30_15 1.516(10) . ?
C30_15 H30A_15 0.9900 . ?
C30_15 H30B_15 0.9900 . ?
C30_15 C31_15 1.540(10) . ?
C31_15 H31A_15 0.9900 . ?
C31_15 H31B_15 0.9900 . ?
C31_15 C32_15 1.484(9) . ?
C32_15 H32A_15 0.9800 . ?
C32_15 H32B_15 0.9800 . ?
C32_15 H32C_15 0.9800 . ?
C33_15 H33A_15 0.9900 . ?
C33_15 H33B_15 0.9900 . ?
C33_15 H33C_15 0.9900 . ?
C33_15 H33D_15 0.9900 . ?
C33_15 C34_15 1.514(10) . ?
C33_15 C34_15 1.498(10) . ?
C34_15 H34A_15 0.9900 . ?
C34_15 H34B_15 0.9900 . ?
C34_15 C35_15 1.534(10) . ?
N20_16 C21_16 1.518(9) . ?
N20_16 C25_16 1.541(9) . ?
N20_16 C29_16 1.515(9) . ?
N20_16 C33_16 1.519(8) . ?
C21_16 H21A_16 0.9900 . ?
C21_16 H21B_16 0.9900 . ?
C21_16 C22_16 1.503(9) . ?
C22_16 H22A_16 0.9900 . ?
C22_16 H22B_16 0.9900 . ?
C22_16 C23_16 1.520(9) . ?
C23_16 H23A_16 0.9900 . ?
C23_16 H23B_16 0.9900 . ?
C23_16 C24_16 1.485(9) . ?
C24_16 H24A_16 0.9800 . ?
C24_16 H24B_16 0.9800 . ?
C24_16 H24C_16 0.9800 . ?
C25_16 H25A_16 0.9900 . ?
C25_16 H25B_16 0.9900 . ?
C25_16 H25C_16 0.9900 . ?
C25_16 H25D_16 0.9900 . ?
C25_16 C26_16 1.508(10) . ?
C25_16 C26_16 1.505(10) . ?
C26_16 H26A_16 0.9900 . ?
C26_16 H26B_16 0.9900 . ?
C26_16 C27_16 1.529(10) . ?
C26_16 C27_16 1.532(10) . ?
C26_16 H26C_16 0.9900 . ?
C26_16 H26D_16 0.9900 . ?
C27_16 H27A_16 0.9900 . ?
C27_16 H27B_16 0.9900 . ?
C27_16 C28_16 1.483(10) . ?
C27_16 C28_16 1.484(10) . ?
C27_16 H27C_16 0.9900 . ?
C27_16 H27D_16 0.9900 . ?
C28_16 H28A_16 0.9800 . ?
C28_16 H28B_16 0.9800 . ?
C28_16 H28C_16 0.9800 . ?
C28_16 H28D_16 0.9800 . ?
C28_16 H28E_16 0.9800 . ?
C28_16 H28F_16 0.9800 . ?
C29_16 H29A_16 0.9900 . ?
C29_16 H29B_16 0.9900 . ?
C29_16 C30_16 1.508(9) . ?
C30_16 H30A_16 0.9900 . ?
C30_16 H30B_16 0.9900 . ?
C30_16 C31_16 1.535(9) . ?
C31_16 H31A_16 0.9900 . ?
C31_16 H31B_16 0.9900 . ?
C31_16 C32_16 1.484(9) . ?
C32_16 H32A_16 0.9800 . ?
C32_16 H32B_16 0.9800 . ?
C32_16 H32C_16 0.9800 . ?
C33_16 H33A_16 0.9900 . ?
C33_16 H33B_16 0.9900 . ?
C33_16 C34_16 1.504(9) . ?
C34_16 H34A_16 0.9900 . ?
C34_16 H34B_16 0.9900 . ?
C34_16 C35_16 1.528(8) . ?
C35_16 H35A_16 0.9900 . ?
C35_16 H35B_16 0.9900 . ?
C35_16 C36_16 1.477(9) . ?
C36_16 H36A_16 0.9800 . ?
C36_16 H36B_16 0.9800 . ?
C36_16 H36C_16 0.9800 . ?
N40_17 C41_17 1.137(7) . ?
C41_17 C42_17 1.445(7) . ?
C42_17 H42A_17 0.9800 . ?
C42_17 H42B_17 0.9800 . ?
C42_17 H42C_17 0.9800 . ?
N40_18 C41_18 1.141(8) . ?
N40_18 C41_18 1.141(9) . ?
C41_18 C42_18 1.436(9) . ?
C41_18 C42_18 1.431(8) . ?
C42_18 H42A_18 0.9800 . ?
C42_18 H42B_18 0.9800 . ?
C42_18 H42C_18 0.9800 . ?
C42_18 H42D_18 0.9800 . ?
C42_18 H42E_18 0.9800 . ?
C42_18 H42F_18 0.9800 . ?
N40_19 C41_19 1.141(7) . ?
C41_19 C42_19 1.441(8) . ?
C42_19 H42A_19 0.9800 . ?
C42_19 H42B_19 0.9800 . ?
C42_19 H42C_19 0.9800 . ?
N40_20 C41_20 1.143(10) . ?
N40_20 C41_20 1.139(8) . ?
C41_20 C42_20 1.443(8) . ?
C41_20 C42_20 1.441(10) . ?
C42_20 H42A_20 0.9800 . ?
C42_20 H42B_20 0.9800 . ?
C42_20 H42C_20 0.9800 . ?
C42_20 H42D_20 0.9800 . ?
C42_20 H42E_20 0.9800 . ?
C42_20 H42F_20 0.9800 . ?
N40_22 C41_22 1.134(8) . ?
C41_22 C42_22 1.440(8) . ?
C42_22 H42A_22 0.9800 . ?
C42_22 H42B_22 0.9800 . ?
C42_22 H42C_22 0.9800 . ?
N40_23 C41_23 1.139(9) . ?
N40_23 C41_23 1.141(8) . ?
C41_23 C42_23 1.438(9) . ?
C41_23 C42_23 1.437(9) . ?
C42_23 H42A_23 0.9800 . ?
C42_23 H42B_23 0.9800 . ?
C42_23 H42C_23 0.9800 . ?
C42_23 H42D_23 0.9800 . ?
C42_23 H42E_23 0.9800 . ?
C42_23 H42F_23 0.9800 . ?
N40_24 C41_24 1.140(7) . ?
C41_24 C42_24 1.443(7) . ?
C42_24 H42A_24 0.9800 . ?
C42_24 H42B_24 0.9800 . ?
C42_24 H42C_24 0.9800 . ?
N40_25 C41_25 1.144(9) . ?
N40_25 C41_25 1.141(9) . ?
C41_25 C42_25 1.444(9) . ?
C41_25 C42_25 1.438(9) . ?
C42_25 H42A_25 0.9800 . ?
C42_25 H42B_25 0.9800 . ?
C42_25 H42C_25 0.9800 . ?
C42_25 H42D_25 0.9800 . ?
C42_25 H42E_25 0.9800 . ?
C42_25 H42F_25 0.9800 . ?
N40_26 C41_26 1.142(9) . ?
N40_26 C41_26 1.141(9) . ?
C41_26 C42_26 1.440(9) . ?
C41_26 C42_26 1.439(9) . ?
C42_26 H42A_26 0.9800 . ?
C42_26 H42B_26 0.9800 . ?
C42_26 H42C_26 0.9800 . ?
C42_26 H42D_26 0.9800 . ?
C42_26 H42E_26 0.9800 . ?
C42_26 H42F_26 0.9800 . ?
O51_27 H51_27 0.8400 . ?
O51_27 C55_27 1.408(10) . ?
C55_27 H55A_27 0.9900 . ?
C55_27 H55B_27 0.9900 . ?
C55_27 C56_27 1.444(10) . ?
C56_27 H56A_27 0.9800 . ?
C56_27 H56B_27 0.9800 . ?
C56_27 H56C_27 0.9800 . ?
N40_28 C41_28 1.134(8) . ?
C41_28 C42_28 1.437(8) . ?
C42_28 H42A_28 0.9800 . ?
C42_28 H42B_28 0.9800 . ?
C42_28 H42C_28 0.9800 . ?
N40_21 C41_21 1.137(9) . ?
C41_21 C42_21 1.436(9) . ?
C42_21 H42A_21 0.9800 . ?
C42_21 H42B_21 0.9800 . ?
C42_21 H42C_21 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4_1 Mn1_1 O2_1 87.0(2) . . ?
O4_1 Mn1_1 O6_1 87.1(2) . . ?
O4_1 Mn1_1 O8_1 92.2(2) . . ?
O4_1 Mn1_1 O12_1 92.8(2) . . ?
O6_1 Mn1_1 O2_1 92.3(2) . . ?
O6_1 Mn1_1 O8_1 87.2(2) . . ?
O8_1 Mn1_1 O2_1 179.1(2) . . ?
O10_1 Mn1_1 O2_1 92.7(2) . . ?
O10_1 Mn1_1 O4_1 179.6(3) . . ?
O10_1 Mn1_1 O6_1 92.6(2) . . ?
O10_1 Mn1_1 O8_1 88.1(2) . . ?
O10_1 Mn1_1 O12_1 87.5(2) . . ?
O12_1 Mn1_1 O2_1 87.3(2) . . ?
O12_1 Mn1_1 O6_1 179.6(3) . . ?
O12_1 Mn1_1 O8_1 93.1(2) . . ?
O1_1 Mo1_1 O2_1 70.0(2) . . ?
O1_1 Mo1_1 O12_1 79.9(2) . . ?
O2_1 Mo1_1 O12_1 71.56(19) . . ?
O11_1 Mo1_1 O1_1 145.1(2) . . ?
O11_1 Mo1_1 O2_1 82.8(2) . . ?
O11_1 Mo1_1 O12_1 70.8(2) . . ?
O13_1 Mo1_1 O1_1 101.8(3) . . ?
O13_1 Mo1_1 O2_1 93.0(3) . . ?
O13_1 Mo1_1 O11_1 101.1(3) . . ?
O13_1 Mo1_1 O12_1 163.1(2) . . ?
O14_1 Mo1_1 O1_1 97.1(3) . . ?
O14_1 Mo1_1 O2_1 158.7(3) . . ?
O14_1 Mo1_1 O11_1 101.4(3) . . ?
O14_1 Mo1_1 O12_1 90.0(3) . . ?
O14_1 Mo1_1 O13_1 106.4(3) . . ?
O1_1 Mo2_1 O2_1 72.2(2) . . ?
O1_1 Mo2_1 O3_1 145.7(2) . . ?
O1_1 Mo2_1 O4_1 82.2(2) . . ?
O2_1 Mo2_1 O4_1 72.03(19) . . ?
O3_1 Mo2_1 O2_1 80.1(2) . . ?
O3_1 Mo2_1 O4_1 70.1(2) . . ?
O15_1 Mo2_1 O1_1 103.4(3) . . ?
O15_1 Mo2_1 O2_1 97.1(3) . . ?
O15_1 Mo2_1 O3_1 99.7(3) . . ?
O15_1 Mo2_1 O4_1 165.9(2) . . ?
O15_1 Mo2_1 O16_1 105.4(3) . . ?
O16_1 Mo2_1 O1_1 97.3(3) . . ?
O16_1 Mo2_1 O2_1 156.9(3) . . ?
O16_1 Mo2_1 O3_1 100.7(3) . . ?
O16_1 Mo2_1 O4_1 86.4(2) . . ?
O3_1 Mo3_1 O4_1 72.0(2) . . ?
O3_1 Mo3_1 O5_1 146.3(2) . . ?
O3_1 Mo3_1 O6_1 80.6(2) . . ?
O5_1 Mo3_1 O4_1 79.6(2) . . ?
O5_1 Mo3_1 O6_1 72.9(2) . . ?
O6_1 Mo3_1 O4_1 70.21(18) . . ?
O17_1 Mo3_1 O3_1 101.3(3) . . ?
O17_1 Mo3_1 O4_1 93.3(3) . . ?
O17_1 Mo3_1 O5_1 98.0(3) . . ?
O17_1 Mo3_1 O6_1 162.1(3) . . ?
O17_1 Mo3_1 O18_1 106.7(3) . . ?
O18_1 Mo3_1 O3_1 99.8(3) . . ?
O18_1 Mo3_1 O4_1 159.6(2) . . ?
O18_1 Mo3_1 O5_1 100.8(3) . . ?
O18_1 Mo3_1 O6_1 90.3(3) . . ?
O5_1 Mo4_1 O6_1 70.1(2) . . ?
O5_1 Mo4_1 O8_1 81.4(2) . . ?
O7_1 Mo4_1 O5_1 144.4(2) . . ?
O7_1 Mo4_1 O6_1 79.6(2) . . ?
O7_1 Mo4_1 O8_1 71.5(2) . . ?
O8_1 Mo4_1 O6_1 71.44(19) . . ?
O19_1 Mo4_1 O5_1 101.1(3) . . ?
O19_1 Mo4_1 O6_1 92.0(3) . . ?
O19_1 Mo4_1 O7_1 98.1(3) . . ?
O19_1 Mo4_1 O8_1 161.5(3) . . ?
O19_1 Mo4_1 O20_1 105.3(3) . . ?
O20_1 Mo4_1 O5_1 100.0(3) . . ?
O20_1 Mo4_1 O6_1 161.7(2) . . ?
O20_1 Mo4_1 O7_1 103.5(3) . . ?
O20_1 Mo4_1 O8_1 92.2(3) . . ?
O7_1 Mo5_1 O8_1 71.1(2) . . ?
O7_1 Mo5_1 O10_1 81.7(2) . . ?
O8_1 Mo5_1 O10_1 71.86(18) . . ?
O9_1 Mo5_1 O7_1 145.4(2) . . ?
O9_1 Mo5_1 O8_1 80.4(2) . . ?
O9_1 Mo5_1 O10_1 70.8(2) . . ?
O21_1 Mo5_1 O7_1 102.1(3) . . ?
O21_1 Mo5_1 O8_1 95.1(3) . . ?
O21_1 Mo5_1 O9_1 99.6(3) . . ?
O21_1 Mo5_1 O10_1 164.6(3) . . ?
O21_1 Mo5_1 O22_1 105.7(3) . . ?
O22_1 Mo5_1 O7_1 98.3(3) . . ?
O22_1 Mo5_1 O8_1 158.4(3) . . ?
O22_1 Mo5_1 O9_1 101.4(3) . . ?
O22_1 Mo5_1 O10_1 88.3(3) . . ?
O9_1 Mo6_1 O10_1 71.0(2) . . ?
O9_1 Mo6_1 O11_1 144.8(2) . . ?
O9_1 Mo6_1 O12_1 80.8(2) . . ?
O11_1 Mo6_1 O10_1 78.1(2) . . ?
O11_1 Mo6_1 O12_1 72.4(2) . . ?
O12_1 Mo6_1 O10_1 68.90(18) . . ?
O23_1 Mo6_1 O9_1 101.5(3) . . ?
O23_1 Mo6_1 O10_1 94.4(3) . . ?
O23_1 Mo6_1 O11_1 97.3(3) . . ?
O23_1 Mo6_1 O12_1 161.6(3) . . ?
O24_1 Mo6_1 O9_1 100.3(3) . . ?
O24_1 Mo6_1 O10_1 159.7(3) . . ?
O24_1 Mo6_1 O11_1 103.0(3) . . ?
O24_1 Mo6_1 O12_1 91.9(3) . . ?
O24_1 Mo6_1 O23_1 105.5(3) . . ?
Mo2_1 O1_1 Mo1_1 120.8(3) . . ?
Mn1_1 O2_1 Mo1_1 99.6(2) . . ?
Mn1_1 O2_1 Mo2_1 100.5(2) . . ?
Mo2_1 O2_1 Mo1_1 92.7(2) . . ?
C1_1 O2_1 Mn1_1 114.2(5) . . ?
C1_1 O2_1 Mo1_1 124.0(5) . . ?
C1_1 O2_1 Mo2_1 121.1(5) . . ?
Mo3_1 O3_1 Mo2_1 122.0(3) . . ?
Mn1_1 O4_1 Mo2_1 100.4(2) . . ?
Mn1_1 O4_1 Mo3_1 101.3(2) . . ?
Mo3_1 O4_1 Mo2_1 90.27(18) . . ?
C7_1 O4_1 Mn1_1 117.1(5) . . ?
C7_1 O4_1 Mo2_1 122.9(5) . . ?
C7_1 O4_1 Mo3_1 119.7(5) . . ?
Mo3_1 O5_1 Mo4_1 121.3(3) . . ?
Mn1_1 O6_1 Mo3_1 101.5(2) . . ?
Mn1_1 O6_1 Mo4_1 100.5(2) . . ?
Mo3_1 O6_1 Mo4_1 89.97(18) . . ?
C2_1 O6_1 Mn1_1 117.2(5) . . ?
C2_1 O6_1 Mo3_1 121.1(5) . . ?
C2_1 O6_1 Mo4_1 121.4(5) . . ?
Mo4_1 O7_1 Mo5_1 120.5(3) . . ?
Mn1_1 O8_1 Mo4_1 100.8(2) . . ?
Mn1_1 O8_1 Mo5_1 99.4(2) . . ?
Mo5_1 O8_1 Mo4_1 92.23(19) . . ?
C8_1 O8_1 Mn1_1 114.7(5) . . ?
C8_1 O8_1 Mo4_1 123.3(5) . . ?
C8_1 O8_1 Mo5_1 121.6(5) . . ?
Mo6_1 O9_1 Mo5_1 123.3(3) . . ?
Mn1_1 O10_1 Mo5_1 100.7(2) . . ?
Mn1_1 O10_1 Mo6_1 100.7(2) . . ?
Mo5_1 O10_1 Mo6_1 89.07(18) . . ?
C3_1 O10_1 Mn1_1 117.3(5) . . ?
C3_1 O10_1 Mo5_1 122.8(5) . . ?
C3_1 O10_1 Mo6_1 120.7(5) . . ?
Mo1_1 O11_1 Mo6_1 120.3(3) . . ?
Mn1_1 O12_1 Mo1_1 101.4(2) . . ?
Mn1_1 O12_1 Mo6_1 102.8(2) . . ?
Mo6_1 O12_1 Mo1_1 89.81(18) . . ?
C9_1 O12_1 Mn1_1 116.6(5) . . ?
C9_1 O12_1 Mo1_1 121.1(5) . . ?
C9_1 O12_1 Mo6_1 120.3(5) . . ?
O2_1 C1_1 H1A_1 108.8 . . ?
O2_1 C1_1 H1B_1 108.8 . . ?
O2_1 C1_1 C4_1 114.0(7) . . ?
H1A_1 C1_1 H1B_1 107.6 . . ?
C4_1 C1_1 H1A_1 108.8 . . ?
C4_1 C1_1 H1B_1 108.8 . . ?
O6_1 C2_1 H2A_1 108.9 . . ?
O6_1 C2_1 H2B_1 108.9 . . ?
O6_1 C2_1 C4_1 113.3(6) . . ?
H2A_1 C2_1 H2B_1 107.7 . . ?
C4_1 C2_1 H2A_1 108.9 . . ?
C4_1 C2_1 H2B_1 108.9 . . ?
O10_1 C3_1 H3A_1 108.9 . . ?
O10_1 C3_1 H3B_1 108.9 . . ?
O10_1 C3_1 C4_1 113.4(6) . . ?
H3A_1 C3_1 H3B_1 107.7 . . ?
C4_1 C3_1 H3A_1 108.9 . . ?
C4_1 C3_1 H3B_1 108.9 . . ?
C1_1 C4_1 C2_1 112.6(7) . . ?
C1_1 C4_1 C3_1 113.3(7) . . ?
C2_1 C4_1 C3_1 111.0(7) . . ?
N1_1 C4_1 C1_1 107.4(7) . . ?
N1_1 C4_1 C2_1 104.1(6) . . ?
N1_1 C4_1 C3_1 107.8(6) . . ?
N1_1 C5_1 C6_1 114.1(7) . . ?
O25_1 C5_1 C6_1 120.3(8) . . ?
O25_1 C5_1 N1_1 125.6(7) . . ?
C5_1 C6_1 H6A_1 109.0 . . ?
C5_1 C6_1 H6B_1 109.0 . . ?
H6A_1 C6_1 H6B_1 107.8 . . ?
N2_1 C6_1 C5_1 112.7(7) . . ?
N2_1 C6_1 H6A_1 109.0 . . ?
N2_1 C6_1 H6B_1 109.0 . . ?
O4_1 C7_1 H7A_1 108.9 . . ?
O4_1 C7_1 H7B_1 108.9 . . ?
O4_1 C7_1 C10_1 113.4(6) . . ?
H7A_1 C7_1 H7B_1 107.7 . . ?
C10_1 C7_1 H7A_1 108.9 . . ?
C10_1 C7_1 H7B_1 108.9 . . ?
O8_1 C8_1 H8A_1 109.0 . . ?
O8_1 C8_1 H8B_1 109.0 . . ?
O8_1 C8_1 C10_1 113.0(7) . . ?
H8A_1 C8_1 H8B_1 107.8 . . ?
C10_1 C8_1 H8A_1 109.0 . . ?
C10_1 C8_1 H8B_1 109.0 . . ?
O12_1 C9_1 H9A_1 108.9 . . ?
O12_1 C9_1 H9B_1 108.9 . . ?
O12_1 C9_1 C10_1 113.3(6) . . ?
H9A_1 C9_1 H9B_1 107.7 . . ?
C10_1 C9_1 H9A_1 108.9 . . ?
C10_1 C9_1 H9B_1 108.9 . . ?
C7_1 C10_1 C8_1 112.4(7) . . ?
C7_1 C10_1 C9_1 111.3(7) . . ?
C8_1 C10_1 C9_1 114.0(7) . . ?
N5_1 C10_1 C7_1 103.8(6) . . ?
N5_1 C10_1 C8_1 107.5(7) . . ?
N5_1 C10_1 C9_1 107.1(6) . . ?
N5_1 C11_1 C12_1 112.3(8) . . ?
O26_1 C11_1 C12_1 122.0(8) . . ?
O26_1 C11_1 N5_1 125.7(8) . . ?
C11_1 C12_1 H12A_1 109.2 . . ?
C11_1 C12_1 H12B_1 109.2 . . ?
H12A_1 C12_1 H12B_1 107.9 . . ?
N6_1 C12_1 C11_1 112.0(8) . . ?
N6_1 C12_1 H12A_1 109.2 . . ?
N6_1 C12_1 H12B_1 109.2 . . ?
C4_1 N1_1 H1_1 117.4 . . ?
C5_1 N1_1 C4_1 125.1(7) . . ?
C5_1 N1_1 H1_1 117.4 . . ?
N3_1 N2_1 C6_1 113.5(8) . . ?
N4_1 N3_1 N2_1 175.0(10) . . ?
C10_1 N5_1 H5_1 117.8 . . ?
C11_1 N5_1 C10_1 124.5(7) . . ?
C11_1 N5_1 H5_1 117.8 . . ?
N7_1 N6_1 C12_1 114.5(9) . . ?
N8_1 N7_1 N6_1 169.1(13) . . ?
O2_2 Mn1_2 O4_2 87.0(2) . . ?
O2_2 Mn1_2 O6_2 91.5(2) . . ?
O2_2 Mn1_2 O8_2 179.2(2) . . ?
O2_2 Mn1_2 O10_2 93.5(2) . . ?
O6_2 Mn1_2 O4_2 87.1(2) . . ?
O6_2 Mn1_2 O10_2 92.1(2) . . ?
O8_2 Mn1_2 O4_2 92.5(2) . . ?
O8_2 Mn1_2 O6_2 87.8(2) . . ?
O8_2 Mn1_2 O10_2 87.0(2) . . ?
O10_2 Mn1_2 O4_2 179.1(2) . . ?
O12_2 Mn1_2 O2_2 88.2(2) . . ?
O12_2 Mn1_2 O4_2 92.9(2) . . ?
O12_2 Mn1_2 O6_2 179.7(3) . . ?
O12_2 Mn1_2 O8_2 92.5(2) . . ?
O12_2 Mn1_2 O10_2 88.0(2) . . ?
O1_2 Mo1_2 O2_2 71.2(2) . . ?
O1_2 Mo1_2 O12_2 80.9(2) . . ?
O2_2 Mo1_2 O12_2 70.58(18) . . ?
O11_2 Mo1_2 O1_2 145.7(2) . . ?
O11_2 Mo1_2 O2_2 80.5(2) . . ?
O11_2 Mo1_2 O12_2 71.5(2) . . ?
O13_2 Mo1_2 O1_2 101.7(3) . . ?
O13_2 Mo1_2 O2_2 92.7(3) . . ?
O13_2 Mo1_2 O11_2 98.6(3) . . ?
O13_2 Mo1_2 O12_2 161.5(3) . . ?
O13_2 Mo1_2 O14_2 105.5(3) . . ?
O14_2 Mo1_2 O1_2 98.9(3) . . ?
O14_2 Mo1_2 O2_2 160.9(2) . . ?
O14_2 Mo1_2 O11_2 102.0(3) . . ?
O14_2 Mo1_2 O12_2 92.0(3) . . ?
O1_2 Mo2_2 O2_2 71.3(2) . . ?
O1_2 Mo2_2 O3_2 145.3(2) . . ?
O1_2 Mo2_2 O4_2 80.8(2) . . ?
O3_2 Mo2_2 O2_2 80.6(2) . . ?
O3_2 Mo2_2 O4_2 71.2(2) . . ?
O4_2 Mo2_2 O2_2 71.59(18) . . ?
O15_2 Mo2_2 O1_2 102.3(3) . . ?
O15_2 Mo2_2 O2_2 91.5(3) . . ?
O15_2 Mo2_2 O3_2 98.3(3) . . ?
O15_2 Mo2_2 O4_2 161.0(3) . . ?
O15_2 Mo2_2 O16_2 105.5(3) . . ?
O16_2 Mo2_2 O1_2 99.1(3) . . ?
O16_2 Mo2_2 O2_2 162.2(3) . . ?
O16_2 Mo2_2 O3_2 101.9(3) . . ?
O16_2 Mo2_2 O4_2 92.3(3) . . ?
O3_2 Mo3_2 O4_2 71.7(2) . . ?
O3_2 Mo3_2 O6_2 79.6(2) . . ?
O4_2 Mo3_2 O6_2 71.98(18) . . ?
O5_2 Mo3_2 O3_2 145.1(2) . . ?
O5_2 Mo3_2 O4_2 81.0(2) . . ?
O5_2 Mo3_2 O6_2 71.4(2) . . ?
O17_2 Mo3_2 O3_2 102.2(3) . . ?
O17_2 Mo3_2 O4_2 91.1(3) . . ?
O17_2 Mo3_2 O5_2 99.6(3) . . ?
O17_2 Mo3_2 O6_2 161.7(3) . . ?
O18_2 Mo3_2 O3_2 98.4(3) . . ?
O18_2 Mo3_2 O4_2 161.4(3) . . ?
O18_2 Mo3_2 O5_2 101.1(3) . . ?
O18_2 Mo3_2 O6_2 91.0(3) . . ?
O18_2 Mo3_2 O17_2 106.6(3) . . ?
O5_2 Mo4_2 O6_2 71.9(2) . . ?
O5_2 Mo4_2 O8_2 79.6(2) . . ?
O6_2 Mo4_2 O8_2 70.94(18) . . ?
O7_2 Mo4_2 O5_2 145.8(2) . . ?
O7_2 Mo4_2 O6_2 80.8(2) . . ?
O7_2 Mo4_2 O8_2 72.1(2) . . ?
O19_2 Mo4_2 O5_2 101.1(3) . . ?
O19_2 Mo4_2 O6_2 89.6(3) . . ?
O19_2 Mo4_2 O7_2 98.9(3) . . ?
O19_2 Mo4_2 O8_2 159.4(2) . . ?
O19_2 Mo4_2 O20_2 106.5(3) . . ?
O20_2 Mo4_2 O5_2 98.9(3) . . ?
O20_2 Mo4_2 O6_2 163.0(2) . . ?
O20_2 Mo4_2 O7_2 101.7(3) . . ?
O20_2 Mo4_2 O8_2 93.7(2) . . ?
O7_2 Mo5_2 O8_2 70.7(2) . . ?
O7_2 Mo5_2 O10_2 79.5(2) . . ?
O9_2 Mo5_2 O7_2 145.1(2) . . ?
O9_2 Mo5_2 O8_2 81.4(2) . . ?
O9_2 Mo5_2 O10_2 71.7(2) . . ?
O10_2 Mo5_2 O8_2 71.12(19) . . ?
O21_2 Mo5_2 O7_2 101.3(3) . . ?
O21_2 Mo5_2 O8_2 90.7(3) . . ?
O21_2 Mo5_2 O9_2 99.6(3) . . ?
O21_2 Mo5_2 O10_2 160.6(3) . . ?
O21_2 Mo5_2 O22_2 105.8(3) . . ?
O22_2 Mo5_2 O7_2 97.7(3) . . ?
O22_2 Mo5_2 O8_2 161.7(3) . . ?
O22_2 Mo5_2 O9_2 103.1(3) . . ?
O22_2 Mo5_2 O10_2 93.2(3) . . ?
O9_2 Mo6_2 O10_2 71.2(2) . . ?
O9_2 Mo6_2 O12_2 79.8(2) . . ?
O10_2 Mo6_2 O12_2 71.10(19) . . ?
O11_2 Mo6_2 O9_2 144.7(2) . . ?
O11_2 Mo6_2 O10_2 81.5(2) . . ?
O11_2 Mo6_2 O12_2 70.3(2) . . ?
O23_2 Mo6_2 O9_2 103.6(3) . . ?
O23_2 Mo6_2 O10_2 93.3(3) . . ?
O23_2 Mo6_2 O11_2 99.8(3) . . ?
O23_2 Mo6_2 O12_2 162.3(2) . . ?
O23_2 Mo6_2 O24_2 105.2(3) . . ?
O24_2 Mo6_2 O9_2 96.8(3) . . ?
O24_2 Mo6_2 O10_2 160.0(2) . . ?
O24_2 Mo6_2 O11_2 102.1(3) . . ?
O24_2 Mo6_2 O12_2 91.4(2) . . ?
Mo2_2 O1_2 Mo1_2 121.4(3) . . ?
Mn1_2 O2_2 Mo1_2 100.7(2) . . ?
Mn1_2 O2_2 Mo2_2 101.4(2) . . ?
Mo1_2 O2_2 Mo2_2 90.62(19) . . ?
C1_2 O2_2 Mn1_2 116.7(5) . . ?
C1_2 O2_2 Mo1_2 119.9(5) . . ?
C1_2 O2_2 Mo2_2 122.6(5) . . ?
Mo3_2 O3_2 Mo2_2 120.6(3) . . ?
Mn1_2 O4_2 Mo2_2 100.0(2) . . ?
Mn1_2 O4_2 Mo3_2 100.6(2) . . ?
Mo3_2 O4_2 Mo2_2 91.45(18) . . ?
C7_2 O4_2 Mn1_2 114.9(5) . . ?
C7_2 O4_2 Mo2_2 122.5(5) . . ?
C7_2 O4_2 Mo3_2 122.5(5) . . ?
Mo3_2 O5_2 Mo4_2 121.1(3) . . ?
Mn1_2 O6_2 Mo3_2 100.3(2) . . ?
Mn1_2 O6_2 Mo4_2 100.5(2) . . ?
Mo4_2 O6_2 Mo3_2 89.85(18) . . ?
C2_2 O6_2 Mn1_2 116.7(5) . . ?
C2_2 O6_2 Mo3_2 122.5(5) . . ?
C2_2 O6_2 Mo4_2 121.6(5) . . ?
Mo4_2 O7_2 Mo5_2 121.0(3) . . ?
Mn1_2 O8_2 Mo4_2 100.8(2) . . ?
Mn1_2 O8_2 Mo5_2 101.1(2) . . ?
Mo4_2 O8_2 Mo5_2 90.38(19) . . ?
C8_2 O8_2 Mn1_2 116.3(5) . . ?
C8_2 O8_2 Mo4_2 120.9(4) . . ?
C8_2 O8_2 Mo5_2 122.4(5) . . ?
Mo5_2 O9_2 Mo6_2 120.7(3) . . ?
Mn1_2 O10_2 Mo5_2 100.8(2) . . ?
Mn1_2 O10_2 Mo6_2 100.7(2) . . ?
Mo5_2 O10_2 Mo6_2 91.20(19) . . ?
C3_2 O10_2 Mn1_2 115.5(5) . . ?
C3_2 O10_2 Mo5_2 122.1(5) . . ?
C3_2 O10_2 Mo6_2 121.6(5) . . ?
Mo1_2 O11_2 Mo6_2 123.0(3) . . ?
Mn1_2 O12_2 Mo1_2 100.6(2) . . ?
Mn1_2 O12_2 Mo6_2 100.2(2) . . ?
Mo1_2 O12_2 Mo6_2 90.01(18) . . ?
C9_2 O12_2 Mn1_2 117.1(5) . . ?
C9_2 O12_2 Mo1_2 121.1(5) . . ?
C9_2 O12_2 Mo6_2 122.4(5) . . ?
O2_2 C1_2 H1A_2 108.8 . . ?
O2_2 C1_2 H1B_2 108.8 . . ?
O2_2 C1_2 C4_2 113.6(7) . . ?
H1A_2 C1_2 H1B_2 107.7 . . ?
C4_2 C1_2 H1A_2 108.8 . . ?
C4_2 C1_2 H1B_2 108.8 . . ?
O6_2 C2_2 H2A_2 108.8 . . ?
O6_2 C2_2 H2B_2 108.8 . . ?
O6_2 C2_2 C4_2 113.8(6) . . ?
H2A_2 C2_2 H2B_2 107.7 . . ?
C4_2 C2_2 H2A_2 108.8 . . ?
C4_2 C2_2 H2B_2 108.8 . . ?
O10_2 C3_2 H3A_2 108.8 . . ?
O10_2 C3_2 H3B_2 108.8 . . ?
O10_2 C3_2 C4_2 113.7(7) . . ?
H3A_2 C3_2 H3B_2 107.7 . . ?
C4_2 C3_2 H3A_2 108.8 . . ?
C4_2 C3_2 H3B_2 108.8 . . ?
C1_2 C4_2 C2_2 110.9(7) . . ?
C3_2 C4_2 C1_2 114.0(7) . . ?
C3_2 C4_2 C2_2 112.1(7) . . ?
N1_2 C4_2 C1_2 107.6(7) . . ?
N1_2 C4_2 C2_2 104.8(6) . . ?
N1_2 C4_2 C3_2 106.8(7) . . ?
N1_2 C5_2 C6_2 112.2(7) . . ?
O25_2 C5_2 C6_2 121.5(7) . . ?
O25_2 C5_2 N1_2 126.3(8) . . ?
C5_2 C6_2 H6AA_2 109.1 . . ?
C5_2 C6_2 H6AB_2 109.1 . . ?
C5_2 C6_2 H6BC_2 109.3 . . ?
C5_2 C6_2 H6BD_2 109.3 . . ?
H6AA_2 C6_2 H6AB_2 107.8 . . ?
H6BC_2 C6_2 H6BD_2 108.0 . . ?
N2_2 C6_2 C5_2 112.7(9) . . ?
N2_2 C6_2 C5_2 111.4(12) . . ?
N2_2 C6_2 H6AA_2 109.1 . . ?
N2_2 C6_2 H6AB_2 109.1 . . ?
N2_2 C6_2 H6BC_2 109.3 . . ?
N2_2 C6_2 H6BD_2 109.3 . . ?
O4_2 C7_2 H7A_2 108.8 . . ?
O4_2 C7_2 H7B_2 108.8 . . ?
O4_2 C7_2 C10_2 114.0(6) . . ?
H7A_2 C7_2 H7B_2 107.7 . . ?
C10_2 C7_2 H7A_2 108.8 . . ?
C10_2 C7_2 H7B_2 108.8 . . ?
O8_2 C8_2 H8A_2 108.8 . . ?
O8_2 C8_2 H8B_2 108.8 . . ?
O8_2 C8_2 C10_2 113.6(6) . . ?
H8A_2 C8_2 H8B_2 107.7 . . ?
C10_2 C8_2 H8A_2 108.8 . . ?
C10_2 C8_2 H8B_2 108.8 . . ?
O12_2 C9_2 H9A_2 109.0 . . ?
O12_2 C9_2 H9B_2 109.0 . . ?
O12_2 C9_2 C10_2 113.1(6) . . ?
H9A_2 C9_2 H9B_2 107.8 . . ?
C10_2 C9_2 H9A_2 109.0 . . ?
C10_2 C9_2 H9B_2 109.0 . . ?
C7_2 C10_2 C8_2 112.2(7) . . ?
C7_2 C10_2 C9_2 113.4(7) . . ?
C9_2 C10_2 C8_2 111.8(7) . . ?
N5_2 C10_2 C7_2 103.0(6) . . ?
N5_2 C10_2 C8_2 108.0(6) . . ?
N5_2 C10_2 C9_2 107.8(6) . . ?
N5_2 C11_2 C12_2 113.0(7) . . ?
O26_2 C11_2 C12_2 120.9(7) . . ?
O26_2 C11_2 N5_2 126.1(8) . . ?
C11_2 C12_2 H12A_2 108.9 . . ?
C11_2 C12_2 H12B_2 108.9 . . ?
H12A_2 C12_2 H12B_2 107.7 . . ?
N6_2 C12_2 C11_2 113.2(7) . . ?
N6_2 C12_2 H12A_2 108.9 . . ?
N6_2 C12_2 H12B_2 108.9 . . ?
C4_2 N1_2 H1_2 117.7 . . ?
C5_2 N1_2 C4_2 124.5(7) . . ?
C5_2 N1_2 H1_2 117.7 . . ?
N3_2 N2_2 C6_2 116.3(16) . . ?
N3_2 N2_2 C6_2 110.7(14) . . ?
N4_2 N3_2 N2_2 167(2) . . ?
N4_2 N3_2 N2_2 173(3) . . ?
C10_2 N5_2 H5_2 117.0 . . ?
C11_2 N5_2 C10_2 126.0(7) . . ?
C11_2 N5_2 H5_2 117.0 . . ?
N7_2 N6_2 C12_2 113.4(8) . . ?
N8_2 N7_2 N6_2 174.0(11) . . ?
O4_3 Mn1_3 O2_3 86.4(2) . . ?
O4_3 Mn1_3 O8_3 93.5(2) . . ?
O4_3 Mn1_3 O10_3 178.3(2) . . ?
O4_3 Mn1_3 O11_3 92.5(2) . . ?
O6_3 Mn1_3 O2_3 92.7(2) . . ?
O6_3 Mn1_3 O4_3 87.0(2) . . ?
O6_3 Mn1_3 O8_3 87.0(2) . . ?
O6_3 Mn1_3 O10_3 92.3(2) . . ?
O6_3 Mn1_3 O11_3 179.4(2) . . ?
O8_3 Mn1_3 O2_3 179.7(3) . . ?
O10_3 Mn1_3 O2_3 92.1(2) . . ?
O10_3 Mn1_3 O8_3 88.1(2) . . ?
O11_3 Mn1_3 O2_3 87.7(2) . . ?
O11_3 Mn1_3 O8_3 92.6(2) . . ?
O11_3 Mn1_3 O10_3 88.2(2) . . ?
O1_3 Mo1_3 O2_3 71.5(2) . . ?
O1_3 Mo1_3 O12_3 145.5(3) . . ?
O1_3 Mo1_3 O11_3 80.5(2) . . ?
O2_3 Mo1_3 O11_3 72.76(19) . . ?
O12_3 Mo1_3 O2_3 81.7(2) . . ?
O12_3 Mo1_3 O11_3 70.9(2) . . ?
O13_3 Mo1_3 O1_3 103.6(3) . . ?
O13_3 Mo1_3 O2_3 93.8(3) . . ?
O13_3 Mo1_3 O12_3 99.5(3) . . ?
O13_3 Mo1_3 O11_3 164.2(2) . . ?
O13_3 Mo1_3 O14_3 106.6(3) . . ?
O14_3 Mo1_3 O1_3 98.0(3) . . ?
O14_3 Mo1_3 O2_3 158.9(3) . . ?
O14_3 Mo1_3 O12_3 99.6(3) . . ?
O14_3 Mo1_3 O11_3 87.7(3) . . ?
O1_3 Mo2_3 O2_3 70.7(2) . . ?
O1_3 Mo2_3 O4_3 80.3(2) . . ?
O2_3 Mo2_3 O4_3 71.78(19) . . ?
O3_3 Mo2_3 O1_3 144.8(3) . . ?
O3_3 Mo2_3 O2_3 81.4(2) . . ?
O3_3 Mo2_3 O4_3 70.7(2) . . ?
O15_3 Mo2_3 O1_3 103.1(3) . . ?
O15_3 Mo2_3 O2_3 94.5(3) . . ?
O15_3 Mo2_3 O3_3 100.0(3) . . ?
O15_3 Mo2_3 O4_3 164.2(3) . . ?
O15_3 Mo2_3 O16_3 105.5(3) . . ?
O16_3 Mo2_3 O1_3 97.6(3) . . ?
O16_3 Mo2_3 O2_3 158.9(3) . . ?
O16_3 Mo2_3 O3_3 101.3(3) . . ?
O16_3 Mo2_3 O4_3 89.2(3) . . ?
O3_3 Mo3_3 O4_3 71.9(2) . . ?
O3_3 Mo3_3 O5_3 146.5(2) . . ?
O3_3 Mo3_3 O6_3 80.3(2) . . ?
O4_3 Mo3_3 O6_3 68.65(18) . . ?
O5_3 Mo3_3 O4_3 80.3(2) . . ?
O5_3 Mo3_3 O6_3 72.3(2) . . ?
O17_3 Mo3_3 O3_3 102.8(3) . . ?
O17_3 Mo3_3 O4_3 93.7(3) . . ?
O17_3 Mo3_3 O5_3 97.1(3) . . ?
O17_3 Mo3_3 O6_3 160.4(3) . . ?
O17_3 Mo3_3 O18_3 105.8(4) . . ?
O18_3 Mo3_3 O3_3 97.2(3) . . ?
O18_3 Mo3_3 O4_3 159.5(3) . . ?
O18_3 Mo3_3 O5_3 103.0(3) . . ?
O18_3 Mo3_3 O6_3 92.8(3) . . ?
O5_3 Mo4_3 O6_3 70.8(2) . . ?
O5_3 Mo4_3 O7_3 145.8(3) . . ?
O5_3 Mo4_3 O8_3 82.3(2) . . ?
O7_3 Mo4_3 O6_3 80.7(2) . . ?
O7_3 Mo4_3 O8_3 71.0(2) . . ?
O8_3 Mo4_3 O6_3 71.84(19) . . ?
O19_3 Mo4_3 O5_3 101.6(3) . . ?
O19_3 Mo4_3 O6_3 89.2(3) . . ?
O19_3 Mo4_3 O7_3 96.2(3) . . ?
O19_3 Mo4_3 O8_3 158.3(3) . . ?
O19_3 Mo4_3 O20_3 105.7(3) . . ?
O20_3 Mo4_3 O5_3 99.6(3) . . ?
O20_3 Mo4_3 O6_3 163.9(3) . . ?
O20_3 Mo4_3 O7_3 103.3(3) . . ?
O20_3 Mo4_3 O8_3 94.5(3) . . ?
O7_3 Mo5_3 O8_3 71.3(2) . . ?
O7_3 Mo5_3 O9_3 144.9(3) . . ?
O7_3 Mo5_3 O10_3 81.2(2) . . ?
O8_3 Mo5_3 O10_3 72.33(19) . . ?
O9_3 Mo5_3 O8_3 80.8(2) . . ?
O9_3 Mo5_3 O10_3 70.1(2) . . ?
O21_3 Mo5_3 O7_3 103.9(3) . . ?
O21_3 Mo5_3 O8_3 95.0(3) . . ?
O21_3 Mo5_3 O9_3 99.3(3) . . ?
O21_3 Mo5_3 O10_3 164.3(3) . . ?
O22_3 Mo5_3 O7_3 98.3(3) . . ?
O22_3 Mo5_3 O8_3 158.8(3) . . ?
O22_3 Mo5_3 O9_3 100.4(3) . . ?
O22_3 Mo5_3 O10_3 88.1(3) . . ?
O22_3 Mo5_3 O21_3 105.6(4) . . ?
O9_3 Mo6_3 O10_3 72.1(2) . . ?
O9_3 Mo6_3 O11_3 78.9(2) . . ?
O10_3 Mo6_3 O11_3 69.46(18) . . ?
O12_3 Mo6_3 O9_3 145.0(3) . . ?
O12_3 Mo6_3 O10_3 79.3(2) . . ?
O12_3 Mo6_3 O11_3 72.4(2) . . ?
O23_3 Mo6_3 O9_3 101.6(3) . . ?
O23_3 Mo6_3 O10_3 92.6(3) . . ?
O23_3 Mo6_3 O12_3 99.3(3) . . ?
O23_3 Mo6_3 O11_3 161.1(3) . . ?
O23_3 Mo6_3 O24_3 106.4(4) . . ?
O24_3 Mo6_3 O9_3 98.8(3) . . ?
O24_3 Mo6_3 O10_3 160.5(3) . . ?
O24_3 Mo6_3 O12_3 101.8(3) . . ?
O24_3 Mo6_3 O11_3 92.1(3) . . ?
Mo1_3 O1_3 Mo2_3 120.3(3) . . ?
Mn1_3 O2_3 Mo1_3 99.1(2) . . ?
Mn1_3 O2_3 Mo2_3 99.6(2) . . ?
Mo1_3 O2_3 Mo2_3 93.2(2) . . ?
C1_3 O2_3 Mn1_3 113.8(5) . . ?
C1_3 O2_3 Mo1_3 124.5(5) . . ?
C1_3 O2_3 Mo2_3 121.6(5) . . ?
Mo2_3 O3_3 Mo3_3 121.3(3) . . ?
Mn1_3 O4_3 Mo2_3 102.2(2) . . ?
Mn1_3 O4_3 Mo3_3 102.2(2) . . ?
Mo3_3 O4_3 Mo2_3 89.84(18) . . ?
C7_3 O4_3 Mn1_3 117.4(5) . . ?
C7_3 O4_3 Mo2_3 121.1(5) . . ?
C7_3 O4_3 Mo3_3 119.3(5) . . ?
Mo4_3 O5_3 Mo3_3 121.4(3) . . ?
Mn1_3 O6_3 Mo3_3 102.2(2) . . ?
Mn1_3 O6_3 Mo4_3 101.1(2) . . ?
Mo3_3 O6_3 Mo4_3 89.53(18) . . ?
C2_3 O6_3 Mn1_3 118.4(5) . . ?
C2_3 O6_3 Mo3_3 118.7(5) . . ?
C2_3 O6_3 Mo4_3 121.6(5) . . ?
Mo5_3 O7_3 Mo4_3 120.4(3) . . ?
Mn1_3 O8_3 Mo4_3 100.0(2) . . ?
Mn1_3 O8_3 Mo5_3 99.4(2) . . ?
Mo4_3 O8_3 Mo5_3 93.4(2) . . ?
C8_3 O8_3 Mn1_3 113.3(5) . . ?
C8_3 O8_3 Mo4_3 121.8(5) . . ?
C8_3 O8_3 Mo5_3 124.1(5) . . ?
Mo5_3 O9_3 Mo6_3 122.2(3) . . ?
Mn1_3 O10_3 Mo5_3 100.1(2) . . ?
Mn1_3 O10_3 Mo6_3 101.4(2) . . ?
Mo6_3 O10_3 Mo5_3 89.2(2) . . ?
C3_3 O10_3 Mn1_3 116.9(5) . . ?
C3_3 O10_3 Mo5_3 122.9(5) . . ?
C3_3 O10_3 Mo6_3 121.0(5) . . ?
Mo6_3 O12_3 Mo1_3 121.8(3) . . ?
Mn1_3 O11_3 Mo1_3 100.4(2) . . ?
Mn1_3 O11_3 Mo6_3 100.9(2) . . ?
Mo6_3 O11_3 Mo1_3 88.95(18) . . ?
C9_3 O11_3 Mn1_3 117.3(5) . . ?
C9_3 O11_3 Mo1_3 122.4(5) . . ?
C9_3 O11_3 Mo6_3 121.2(5) . . ?
O2_3 C1_3 H1A_3 108.8 . . ?
O2_3 C1_3 H1B_3 108.8 . . ?
O2_3 C1_3 C4_3 113.7(7) . . ?
H1A_3 C1_3 H1B_3 107.7 . . ?
C4_3 C1_3 H1A_3 108.8 . . ?
C4_3 C1_3 H1B_3 108.8 . . ?
O6_3 C2_3 H2A_3 109.0 . . ?
O6_3 C2_3 H2B_3 109.0 . . ?
O6_3 C2_3 C4_3 112.8(7) . . ?
H2A_3 C2_3 H2B_3 107.8 . . ?
C4_3 C2_3 H2A_3 109.0 . . ?
C4_3 C2_3 H2B_3 109.0 . . ?
O10_3 C3_3 H3A_3 108.8 . . ?
O10_3 C3_3 H3B_3 108.8 . . ?
O10_3 C3_3 C4_3 113.8(7) . . ?
H3A_3 C3_3 H3B_3 107.7 . . ?
C4_3 C3_3 H3A_3 108.8 . . ?
C4_3 C3_3 H3B_3 108.8 . . ?
C2_3 C4_3 C1_3 113.9(7) . . ?
C3_3 C4_3 C1_3 112.9(7) . . ?
C3_3 C4_3 C2_3 110.8(8) . . ?
N1_3 C4_3 C1_3 106.6(7) . . ?
N1_3 C4_3 C2_3 107.4(6) . . ?
N1_3 C4_3 C3_3 104.6(7) . . ?
N1_3 C5_3 C6_3 113.0(8) . . ?
O25_3 C5_3 C6_3 120.6(8) . . ?
O25_3 C5_3 N1_3 126.4(8) . . ?
C5_3 C6_3 H6A_3 109.2 . . ?
C5_3 C6_3 H6B_3 109.2 . . ?
H6A_3 C6_3 H6B_3 107.9 . . ?
N2_3 C6_3 C5_3 112.0(7) . . ?
N2_3 C6_3 H6A_3 109.2 . . ?
N2_3 C6_3 H6B_3 109.2 . . ?
O4_3 C7_3 H7A_3 108.9 . . ?
O4_3 C7_3 H7B_3 108.9 . . ?
O4_3 C7_3 C10_3 113.2(7) . . ?
H7A_3 C7_3 H7B_3 107.8 . . ?
C10_3 C7_3 H7A_3 108.9 . . ?
C10_3 C7_3 H7B_3 108.9 . . ?
O8_3 C8_3 H8A_3 108.6 . . ?
O8_3 C8_3 H8B_3 108.6 . . ?
O8_3 C8_3 C10_3 114.6(7) . . ?
H8A_3 C8_3 H8B_3 107.6 . . ?
C10_3 C8_3 H8A_3 108.6 . . ?
C10_3 C8_3 H8B_3 108.6 . . ?
O11_3 C9_3 H9A_3 108.9 . . ?
O11_3 C9_3 H9B_3 108.9 . . ?
O11_3 C9_3 C10_3 113.5(6) . . ?
H9A_3 C9_3 H9B_3 107.7 . . ?
C10_3 C9_3 H9A_3 108.9 . . ?
C10_3 C9_3 H9B_3 108.9 . . ?
C7_3 C10_3 C8_3 113.9(7) . . ?
C7_3 C10_3 C9_3 110.9(7) . . ?
C9_3 C10_3 C8_3 112.0(7) . . ?
N5_3 C10_3 C7_3 107.1(6) . . ?
N5_3 C10_3 C8_3 108.2(7) . . ?
N5_3 C10_3 C9_3 104.2(6) . . ?
N5_3 C11_3 C12_3 112.2(7) . . ?
O26_3 C11_3 C12_3 121.6(7) . . ?
O26_3 C11_3 N5_3 126.1(8) . . ?
C11_3 C12_3 H12A_3 109.3 . . ?
C11_3 C12_3 H12B_3 109.3 . . ?
H12A_3 C12_3 H12B_3 107.9 . . ?
N6_3 C12_3 C11_3 111.7(7) . . ?
N6_3 C12_3 H12A_3 109.3 . . ?
N6_3 C12_3 H12B_3 109.3 . . ?
C4_3 N1_3 H1_3 117.1 . . ?
C5_3 N1_3 C4_3 125.8(7) . . ?
C5_3 N1_3 H1_3 117.1 . . ?
N3_3 N2_3 C6_3 114.4(9) . . ?
N4_3 N3_3 N2_3 170.3(12) . . ?
C10_3 N5_3 H5_3 117.6 . . ?
C11_3 N5_3 C10_3 124.7(7) . . ?
C11_3 N5_3 H5_3 117.6 . . ?
N7_3 N6_3 C12_3 116.8(9) . . ?
N8_3 N7_3 N6_3 171.3(12) . . ?
O2_4 Mn1_4 O4_4 87.9(2) . . ?
O2_4 Mn1_4 O6_4 93.1(2) . . ?
O2_4 Mn1_4 O8_4 178.3(2) . . ?
O2_4 Mn1_4 O10_4 92.2(2) . . ?
O2_4 Mn1_4 O12_4 86.8(2) . . ?
O4_4 Mn1_4 O6_4 89.0(2) . . ?
O4_4 Mn1_4 O10_4 178.9(2) . . ?
O4_4 Mn1_4 O12_4 92.5(2) . . ?
O6_4 Mn1_4 O12_4 178.5(2) . . ?
O8_4 Mn1_4 O4_4 93.0(2) . . ?
O8_4 Mn1_4 O6_4 88.4(2) . . ?
O8_4 Mn1_4 O10_4 86.9(2) . . ?
O8_4 Mn1_4 O12_4 91.7(2) . . ?
O10_4 Mn1_4 O6_4 92.1(2) . . ?
O10_4 Mn1_4 O12_4 86.3(2) . . ?
O1_4 Mo1_4 O2_4 71.2(2) . . ?
O1_4 Mo1_4 O11_4 145.2(2) . . ?
O1_4 Mo1_4 O12_4 81.4(2) . . ?
O11_4 Mo1_4 O2_4 79.8(2) . . ?
O11_4 Mo1_4 O12_4 71.2(2) . . ?
O12_4 Mo1_4 O2_4 71.26(18) . . ?
O13_4 Mo1_4 O1_4 101.1(3) . . ?
O13_4 Mo1_4 O2_4 91.0(3) . . ?
O13_4 Mo1_4 O11_4 98.2(3) . . ?
O13_4 Mo1_4 O12_4 160.4(3) . . ?
O14_4 Mo1_4 O1_4 100.4(3) . . ?
O14_4 Mo1_4 O2_4 162.6(2) . . ?
O14_4 Mo1_4 O11_4 101.8(3) . . ?
O14_4 Mo1_4 O12_4 92.7(3) . . ?
O14_4 Mo1_4 O13_4 105.8(3) . . ?
O1_4 Mo2_4 O2_4 71.3(2) . . ?
O1_4 Mo2_4 O4_4 79.4(2) . . ?
O3_4 Mo2_4 O1_4 145.1(3) . . ?
O3_4 Mo2_4 O2_4 80.6(2) . . ?
O3_4 Mo2_4 O4_4 71.6(2) . . ?
O4_4 Mo2_4 O2_4 69.71(19) . . ?
O15_4 Mo2_4 O1_4 101.2(3) . . ?
O15_4 Mo2_4 O2_4 89.9(2) . . ?
O15_4 Mo2_4 O3_4 99.0(3) . . ?
O15_4 Mo2_4 O4_4 158.5(3) . . ?
O16_4 Mo2_4 O1_4 98.9(3) . . ?
O16_4 Mo2_4 O2_4 163.1(3) . . ?
O16_4 Mo2_4 O3_4 102.7(3) . . ?
O16_4 Mo2_4 O4_4 95.4(3) . . ?
O16_4 Mo2_4 O15_4 105.7(3) . . ?
O3_4 Mo3_4 O4_4 70.4(2) . . ?
O3_4 Mo3_4 O6_4 81.2(2) . . ?
O5_4 Mo3_4 O3_4 144.8(3) . . ?
O5_4 Mo3_4 O4_4 81.0(2) . . ?
O5_4 Mo3_4 O6_4 70.6(2) . . ?
O6_4 Mo3_4 O4_4 72.16(19) . . ?
O17_4 Mo3_4 O3_4 102.5(3) . . ?
O17_4 Mo3_4 O4_4 90.3(3) . . ?
O17_4 Mo3_4 O5_4 97.5(3) . . ?
O17_4 Mo3_4 O6_4 159.9(3) . . ?
O17_4 Mo3_4 O18_4 105.7(3) . . ?
O18_4 Mo3_4 O3_4 98.9(3) . . ?
O18_4 Mo3_4 O4_4 162.6(3) . . ?
O18_4 Mo3_4 O5_4 103.2(3) . . ?
O18_4 Mo3_4 O6_4 93.1(3) . . ?
O5_4 Mo4_4 O6_4 71.3(2) . . ?
O5_4 Mo4_4 O7_4 144.4(2) . . ?
O5_4 Mo4_4 O8_4 80.7(2) . . ?
O6_4 Mo4_4 O8_4 71.33(19) . . ?
O7_4 Mo4_4 O6_4 80.1(2) . . ?
O7_4 Mo4_4 O8_4 70.2(2) . . ?
O19_4 Mo4_4 O5_4 103.7(3) . . ?
O19_4 Mo4_4 O6_4 94.7(3) . . ?
O19_4 Mo4_4 O7_4 99.2(3) . . ?
O19_4 Mo4_4 O8_4 163.4(3) . . ?
O19_4 Mo4_4 O20_4 105.4(3) . . ?
O20_4 Mo4_4 O5_4 98.7(3) . . ?
O20_4 Mo4_4 O6_4 159.4(3) . . ?
O20_4 Mo4_4 O7_4 101.0(3) . . ?
O20_4 Mo4_4 O8_4 89.5(2) . . ?
O7_4 Mo5_4 O8_4 72.1(2) . . ?
O7_4 Mo5_4 O9_4 145.1(2) . . ?
O7_4 Mo5_4 O10_4 79.6(2) . . ?
O9_4 Mo5_4 O8_4 79.1(2) . . ?
O9_4 Mo5_4 O10_4 72.1(2) . . ?
O10_4 Mo5_4 O8_4 69.92(18) . . ?
O21_4 Mo5_4 O7_4 101.9(3) . . ?
O21_4 Mo5_4 O8_4 91.9(2) . . ?
O21_4 Mo5_4 O9_4 98.4(3) . . ?
O21_4 Mo5_4 O10_4 160.5(2) . . ?
O21_4 Mo5_4 O22_4 106.0(3) . . ?
O22_4 Mo5_4 O7_4 99.9(2) . . ?
O22_4 Mo5_4 O8_4 161.7(2) . . ?
O22_4 Mo5_4 O9_4 101.5(3) . . ?
O22_4 Mo5_4 O10_4 92.7(2) . . ?
O9_4 Mo6_4 O10_4 71.3(2) . . ?
O9_4 Mo6_4 O12_4 81.5(2) . . ?
O11_4 Mo6_4 O9_4 146.0(2) . . ?
O11_4 Mo6_4 O10_4 81.1(2) . . ?
O11_4 Mo6_4 O12_4 71.6(2) . . ?
O12_4 Mo6_4 O10_4 73.00(19) . . ?
O23_4 Mo6_4 O9_4 100.7(3) . . ?
O23_4 Mo6_4 O10_4 89.2(2) . . ?
O23_4 Mo6_4 O11_4 98.2(3) . . ?
O23_4 Mo6_4 O12_4 160.4(2) . . ?
O23_4 Mo6_4 O24_4 106.6(3) . . ?
O24_4 Mo6_4 O9_4 100.0(3) . . ?
O24_4 Mo6_4 O10_4 163.4(2) . . ?
O24_4 Mo6_4 O11_4 101.3(3) . . ?
O24_4 Mo6_4 O12_4 92.0(3) . . ?
Mo1_4 O1_4 Mo2_4 121.6(3) . . ?
Mn1_4 O2_4 Mo1_4 101.9(2) . . ?
Mn1_4 O2_4 Mo2_4 101.6(2) . . ?
Mo2_4 O2_4 Mo1_4 89.47(18) . . ?
C1_4 O2_4 Mn1_4 117.6(5) . . ?
C1_4 O2_4 Mo1_4 120.4(5) . . ?
C1_4 O2_4 Mo2_4 120.9(5) . . ?
Mo3_4 O3_4 Mo2_4 122.8(3) . . ?
Mn1_4 O4_4 Mo2_4 100.8(2) . . ?
Mn1_4 O4_4 Mo3_4 99.8(2) . . ?
Mo2_4 O4_4 Mo3_4 90.1(2) . . ?
C7_4 O4_4 Mn1_4 116.7(5) . . ?
C7_4 O4_4 Mo2_4 121.2(5) . . ?
C7_4 O4_4 Mo3_4 122.8(5) . . ?
Mo3_4 O5_4 Mo4_4 122.2(3) . . ?
Mn1_4 O6_4 Mo3_4 99.1(2) . . ?
Mn1_4 O6_4 Mo4_4 100.0(2) . . ?
Mo4_4 O6_4 Mo3_4 91.3(2) . . ?
C2_4 O6_4 Mn1_4 115.1(5) . . ?
C2_4 O6_4 Mo3_4 123.3(5) . . ?
C2_4 O6_4 Mo4_4 122.7(5) . . ?
Mo5_4 O7_4 Mo4_4 122.0(3) . . ?
Mn1_4 O8_4 Mo4_4 100.2(2) . . ?
Mn1_4 O8_4 Mo5_4 102.1(2) . . ?
Mo5_4 O8_4 Mo4_4 89.09(18) . . ?
C8_4 O8_4 Mn1_4 117.8(5) . . ?
C8_4 O8_4 Mo4_4 121.7(5) . . ?
C8_4 O8_4 Mo5_4 120.4(5) . . ?
Mo5_4 O9_4 Mo6_4 120.4(3) . . ?
Mn1_4 O10_4 Mo5_4 101.0(2) . . ?
Mn1_4 O10_4 Mo6_4 100.3(2) . . ?
Mo5_4 O10_4 Mo6_4 90.77(19) . . ?
C3_4 O10_4 Mn1_4 117.0(5) . . ?
C3_4 O10_4 Mo5_4 120.9(5) . . ?
C3_4 O10_4 Mo6_4 121.7(5) . . ?
Mo6_4 O11_4 Mo1_4 120.0(3) . . ?
Mn1_4 O12_4 Mo1_4 100.0(2) . . ?
Mn1_4 O12_4 Mo6_4 100.4(2) . . ?
Mo6_4 O12_4 Mo1_4 92.37(19) . . ?
C9_4 O12_4 Mn1_4 114.8(5) . . ?
C9_4 O12_4 Mo1_4 121.7(5) . . ?
C9_4 O12_4 Mo6_4 122.8(5) . . ?
O2_4 C1_4 H1A_4 108.9 . . ?
O2_4 C1_4 H1B_4 108.9 . . ?
O2_4 C1_4 C4_4 113.2(7) . . ?
H1A_4 C1_4 H1B_4 107.7 . . ?
C4_4 C1_4 H1A_4 108.9 . . ?
C4_4 C1_4 H1B_4 108.9 . . ?
O6_4 C2_4 H2A_4 108.8 . . ?
O6_4 C2_4 H2B_4 108.8 . . ?
O6_4 C2_4 C4_4 113.7(6) . . ?
H2A_4 C2_4 H2B_4 107.7 . . ?
C4_4 C2_4 H2A_4 108.8 . . ?
C4_4 C2_4 H2B_4 108.8 . . ?
O10_4 C3_4 H3A_4 109.0 . . ?
O10_4 C3_4 H3B_4 109.0 . . ?
O10_4 C3_4 C4_4 113.1(6) . . ?
H3A_4 C3_4 H3B_4 107.8 . . ?
C4_4 C3_4 H3A_4 109.0 . . ?
C4_4 C3_4 H3B_4 109.0 . . ?
C1_4 C4_4 C2_4 112.7(7) . . ?
C1_4 C4_4 C3_4 111.2(7) . . ?
C2_4 C4_4 C3_4 113.2(7) . . ?
N1_4 C4_4 C1_4 108.2(7) . . ?
N1_4 C4_4 C2_4 107.0(6) . . ?
N1_4 C4_4 C3_4 103.9(6) . . ?
N1_4 C5_4 C6_4 113.2(8) . . ?
O25_4 C5_4 C6_4 121.1(8) . . ?
O25_4 C5_4 N1_4 125.7(8) . . ?
C5_4 C6_4 H6A_4 109.1 . . ?
C5_4 C6_4 H6B_4 109.1 . . ?
H6A_4 C6_4 H6B_4 107.9 . . ?
N2_4 C6_4 C5_4 112.4(8) . . ?
N2_4 C6_4 H6A_4 109.1 . . ?
N2_4 C6_4 H6B_4 109.1 . . ?
O4_4 C7_4 H7A_4 108.9 . . ?
O4_4 C7_4 H7B_4 108.9 . . ?
O4_4 C7_4 C10_4 113.5(7) . . ?
H7A_4 C7_4 H7B_4 107.7 . . ?
C10_4 C7_4 H7A_4 108.9 . . ?
C10_4 C7_4 H7B_4 108.9 . . ?
O8_4 C8_4 H8A_4 108.9 . . ?
O8_4 C8_4 H8B_4 108.9 . . ?
O8_4 C8_4 C10_4 113.3(7) . . ?
H8A_4 C8_4 H8B_4 107.7 . . ?
C10_4 C8_4 H8A_4 108.9 . . ?
C10_4 C8_4 H8B_4 108.9 . . ?
O12_4 C9_4 H9A_4 108.8 . . ?
O12_4 C9_4 H9B_4 108.8 . . ?
O12_4 C9_4 C10_4 113.8(6) . . ?
H9A_4 C9_4 H9B_4 107.7 . . ?
C10_4 C9_4 H9A_4 108.8 . . ?
C10_4 C9_4 H9B_4 108.8 . . ?
C8_4 C10_4 C7_4 112.0(7) . . ?
C8_4 C10_4 C9_4 112.4(7) . . ?
C9_4 C10_4 C7_4 112.7(7) . . ?
N5_4 C10_4 C7_4 107.7(7) . . ?
N5_4 C10_4 C8_4 108.5(7) . . ?
N5_4 C10_4 C9_4 102.9(6) . . ?
N5_4 C11_4 C12_4 113.3(7) . . ?
O26_4 C11_4 C12_4 121.3(8) . . ?
O26_4 C11_4 N5_4 125.4(8) . . ?
C11_4 C12_4 H12A_4 109.1 . . ?
C11_4 C12_4 H12B_4 109.1 . . ?
H12A_4 C12_4 H12B_4 107.9 . . ?
N6_4 C12_4 C11_4 112.3(7) . . ?
N6_4 C12_4 H12A_4 109.1 . . ?
N6_4 C12_4 H12B_4 109.1 . . ?
C4_4 N1_4 H1_4 117.0 . . ?
C5_4 N1_4 C4_4 126.0(7) . . ?
C5_4 N1_4 H1_4 117.0 . . ?
N3_4 N2_4 C6_4 114.5(11) . . ?
N4_4 N3_4 N2_4 170.7(18) . . ?
C10_4 N5_4 H5_4 116.7 . . ?
C11_4 N5_4 C10_4 126.7(7) . . ?
C11_4 N5_4 H5_4 116.7 . . ?
N7_4 N6_4 C12_4 113.6(9) . . ?
N8_4 N7_4 N6_4 174.4(11) . . ?
C21_5 N20_5 C25_5 112.4(8) . . ?
C21_5 N20_5 C29_5 108.7(8) . . ?
C21_5 N20_5 C33_5 114.1(8) . . ?
C25_5 N20_5 C29_5 102.9(8) . . ?
C25_5 N20_5 C33_5 105.7(7) . . ?
C33_5 N20_5 C29_5 112.4(8) . . ?
N20_5 C21_5 H21A_5 109.3 . . ?
N20_5 C21_5 H21B_5 109.3 . . ?
N20_5 C21_5 C22_5 111.7(9) . . ?
H21A_5 C21_5 H21B_5 107.9 . . ?
C22_5 C21_5 H21A_5 109.3 . . ?
C22_5 C21_5 H21B_5 109.3 . . ?
C21_5 C22_5 H22A_5 109.5 . . ?
C21_5 C22_5 H22B_5 109.5 . . ?
C21_5 C22_5 C23_5 110.8(10) . . ?
H22A_5 C22_5 H22B_5 108.1 . . ?
C23_5 C22_5 H22A_5 109.5 . . ?
C23_5 C22_5 H22B_5 109.5 . . ?
C22_5 C23_5 H23A_5 108.4 . . ?
C22_5 C23_5 H23B_5 108.4 . . ?
H23A_5 C23_5 H23B_5 107.5 . . ?
C24_5 C23_5 C22_5 115.5(10) . . ?
C24_5 C23_5 H23A_5 108.4 . . ?
C24_5 C23_5 H23B_5 108.4 . . ?
C23_5 C24_5 H24A_5 109.5 . . ?
C23_5 C24_5 H24B_5 109.5 . . ?
C23_5 C24_5 H24C_5 109.5 . . ?
H24A_5 C24_5 H24B_5 109.5 . . ?
H24A_5 C24_5 H24C_5 109.5 . . ?
H24B_5 C24_5 H24C_5 109.5 . . ?
N20_5 C25_5 H25A_5 107.9 . . ?
N20_5 C25_5 H25B_5 107.9 . . ?
N20_5 C25_5 C26_5 117.5(8) . . ?
H25A_5 C25_5 H25B_5 107.2 . . ?
C26_5 C25_5 H25A_5 107.9 . . ?
C26_5 C25_5 H25B_5 107.9 . . ?
C25_5 C26_5 H26A_5 109.4 . . ?
C25_5 C26_5 H26B_5 109.4 . . ?
C25_5 C26_5 C27_5 111.4(9) . . ?
H26A_5 C26_5 H26B_5 108.0 . . ?
C27_5 C26_5 H26A_5 109.4 . . ?
C27_5 C26_5 H26B_5 109.4 . . ?
C26_5 C27_5 H27A_5 108.7 . . ?
C26_5 C27_5 H27B_5 108.7 . . ?
H27A_5 C27_5 H27B_5 107.6 . . ?
C28_5 C27_5 C26_5 114.1(10) . . ?
C28_5 C27_5 H27A_5 108.7 . . ?
C28_5 C27_5 H27B_5 108.7 . . ?
C27_5 C28_5 H28A_5 109.5 . . ?
C27_5 C28_5 H28B_5 109.5 . . ?
C27_5 C28_5 H28C_5 109.5 . . ?
H28A_5 C28_5 H28B_5 109.5 . . ?
H28A_5 C28_5 H28C_5 109.5 . . ?
H28B_5 C28_5 H28C_5 109.5 . . ?
N20_5 C29_5 H29A_5 107.3 . . ?
N20_5 C29_5 H29B_5 107.3 . . ?
H29A_5 C29_5 H29B_5 106.9 . . ?
C30_5 C29_5 N20_5 120.1(10) . . ?
C30_5 C29_5 H29A_5 107.3 . . ?
C30_5 C29_5 H29B_5 107.3 . . ?
C29_5 C30_5 H30A_5 109.2 . . ?
C29_5 C30_5 H30B_5 109.2 . . ?
C29_5 C30_5 C31_5 112.0(10) . . ?
H30A_5 C30_5 H30B_5 107.9 . . ?
C31_5 C30_5 H30A_5 109.2 . . ?
C31_5 C30_5 H30B_5 109.2 . . ?
C30_5 C31_5 H31A_5 108.1 . . ?
C30_5 C31_5 H31B_5 108.1 . . ?
H31A_5 C31_5 H31B_5 107.3 . . ?
C32_5 C31_5 C30_5 116.7(11) . . ?
C32_5 C31_5 H31A_5 108.1 . . ?
C32_5 C31_5 H31B_5 108.1 . . ?
C31_5 C32_5 H32A_5 109.5 . . ?
C31_5 C32_5 H32B_5 109.5 . . ?
C31_5 C32_5 H32C_5 109.5 . . ?
H32A_5 C32_5 H32B_5 109.5 . . ?
H32A_5 C32_5 H32C_5 109.5 . . ?
H32B_5 C32_5 H32C_5 109.5 . . ?
N20_5 C33_5 H33A_5 107.6 . . ?
N20_5 C33_5 H33B_5 107.6 . . ?
H33A_5 C33_5 H33B_5 107.1 . . ?
C34_5 C33_5 N20_5 118.8(8) . . ?
C34_5 C33_5 H33A_5 107.6 . . ?
C34_5 C33_5 H33B_5 107.6 . . ?
C33_5 C34_5 H34A_5 109.7 . . ?
C33_5 C34_5 H34B_5 109.7 . . ?
H34A_5 C34_5 H34B_5 108.2 . . ?
C35_5 C34_5 C33_5 109.8(9) . . ?
C35_5 C34_5 H34A_5 109.7 . . ?
C35_5 C34_5 H34B_5 109.7 . . ?
C34_5 C35_5 H35A_5 109.0 . . ?
C34_5 C35_5 H35B_5 109.0 . . ?
C34_5 C35_5 C36_5 112.8(10) . . ?
H35A_5 C35_5 H35B_5 107.8 . . ?
C36_5 C35_5 H35A_5 109.0 . . ?
C36_5 C35_5 H35B_5 109.0 . . ?
C35_5 C36_5 H36A_5 109.5 . . ?
C35_5 C36_5 H36B_5 109.5 . . ?
C35_5 C36_5 H36C_5 109.5 . . ?
H36A_5 C36_5 H36B_5 109.5 . . ?
H36A_5 C36_5 H36C_5 109.5 . . ?
H36B_5 C36_5 H36C_5 109.5 . . ?
C21_6 N20_6 C29_6 109.6(10) . . ?
C21_6 N20_6 C33_6 107.6(11) . . ?
C25_6 N20_6 C21_6 113.2(10) . . ?
C25_6 N20_6 C29_6 111.1(11) . . ?
C25_6 N20_6 C33_6 101.7(10) . . ?
C29_6 N20_6 C33_6 113.5(10) . . ?
N20_6 C21_6 H21A_6 107.3 . . ?
N20_6 C21_6 H21B_6 107.3 . . ?
H21A_6 C21_6 H21B_6 106.9 . . ?
C22_6 C21_6 N20_6 120.0(14) . . ?
C22_6 C21_6 H21A_6 107.3 . . ?
C22_6 C21_6 H21B_6 107.3 . . ?
C21_6 C22_6 H22A_6 109.9 . . ?
C21_6 C22_6 H22B_6 109.9 . . ?
C21_6 C22_6 C23_6 109.1(14) . . ?
H22A_6 C22_6 H22B_6 108.3 . . ?
C23_6 C22_6 H22A_6 109.9 . . ?
C23_6 C22_6 H22B_6 109.9 . . ?
C22_6 C23_6 H23A_6 110.1 . . ?
C22_6 C23_6 H23B_6 110.1 . . ?
H23A_6 C23_6 H23B_6 108.4 . . ?
C24_6 C23_6 C22_6 107.8(14) . . ?
C24_6 C23_6 H23A_6 110.1 . . ?
C24_6 C23_6 H23B_6 110.1 . . ?
C23_6 C24_6 H24A_6 109.5 . . ?
C23_6 C24_6 H24B_6 109.5 . . ?
C23_6 C24_6 H24C_6 109.5 . . ?
H24A_6 C24_6 H24B_6 109.5 . . ?
H24A_6 C24_6 H24C_6 109.5 . . ?
H24B_6 C24_6 H24C_6 109.5 . . ?
N20_6 C25_6 H25A_6 107.4 . . ?
N20_6 C25_6 H25B_6 107.4 . . ?
N20_6 C25_6 C26_6 119.8(10) . . ?
H25A_6 C25_6 H25B_6 106.9 . . ?
C26_6 C25_6 H25A_6 107.4 . . ?
C26_6 C25_6 H25B_6 107.4 . . ?
C25_6 C26_6 H26A_6 110.0 . . ?
C25_6 C26_6 H26B_6 110.0 . . ?
C25_6 C26_6 C27_6 108.4(10) . . ?
H26A_6 C26_6 H26B_6 108.4 . . ?
C27_6 C26_6 H26A_6 110.0 . . ?
C27_6 C26_6 H26B_6 110.0 . . ?
C26_6 C27_6 H27A_6 108.5 . . ?
C26_6 C27_6 H27B_6 108.5 . . ?
H27A_6 C27_6 H27B_6 107.5 . . ?
C28_6 C27_6 C26_6 115.1(11) . . ?
C28_6 C27_6 H27A_6 108.5 . . ?
C28_6 C27_6 H27B_6 108.5 . . ?
C27_6 C28_6 H28A_6 109.5 . . ?
C27_6 C28_6 H28B_6 109.5 . . ?
C27_6 C28_6 H28C_6 109.5 . . ?
H28A_6 C28_6 H28B_6 109.5 . . ?
H28A_6 C28_6 H28C_6 109.5 . . ?
H28B_6 C28_6 H28C_6 109.5 . . ?
N20_6 C29_6 H29A_6 109.3 . . ?
N20_6 C29_6 H29B_6 109.3 . . ?
N20_6 C29_6 H29C_6 104.9 . . ?
N20_6 C29_6 H29D_6 104.9 . . ?
N20_6 C29_6 C30_6 111.5(14) . . ?
H29A_6 C29_6 H29B_6 108.0 . . ?
H29C_6 C29_6 H29D_6 105.8 . . ?
C30_6 C29_6 N20_6 129(3) . . ?
C30_6 C29_6 H29A_6 109.3 . . ?
C30_6 C29_6 H29B_6 109.3 . . ?
C30_6 C29_6 H29C_6 104.9 . . ?
C30_6 C29_6 H29D_6 104.9 . . ?
C29_6 C30_6 H30A_6 108.9 . . ?
C29_6 C30_6 H30B_6 108.9 . . ?
C29_6 C30_6 C31_6 117(4) . . ?
C29_6 C30_6 H30C_6 108.1 . . ?
C29_6 C30_6 H30D_6 108.1 . . ?
H30A_6 C30_6 H30B_6 107.7 . . ?
C31_6 C30_6 C29_6 114(2) . . ?
C31_6 C30_6 H30A_6 108.9 . . ?
C31_6 C30_6 H30B_6 108.9 . . ?
C31_6 C30_6 H30C_6 108.1 . . ?
C31_6 C30_6 H30D_6 108.1 . . ?
H30C_6 C30_6 H30D_6 107.3 . . ?
C30_6 C31_6 H31A_6 108.9 . . ?
C30_6 C31_6 H31B_6 108.9 . . ?
C30_6 C31_6 C32_6 109(4) . . ?
C30_6 C31_6 H31C_6 109.8 . . ?
C30_6 C31_6 H31D_6 109.8 . . ?
H31A_6 C31_6 H31B_6 107.8 . . ?
C32_6 C31_6 C30_6 113(3) . . ?
C32_6 C31_6 H31A_6 108.9 . . ?
C32_6 C31_6 H31B_6 108.9 . . ?
C32_6 C31_6 H31C_6 109.8 . . ?
C32_6 C31_6 H31D_6 109.8 . . ?
H31C_6 C31_6 H31D_6 108.3 . . ?
C31_6 C32_6 H32A_6 109.5 . . ?
C31_6 C32_6 H32B_6 109.5 . . ?
C31_6 C32_6 H32C_6 109.5 . . ?
C31_6 C32_6 H32D_6 109.5 . . ?
C31_6 C32_6 H32E_6 109.5 . . ?
C31_6 C32_6 H32F_6 109.5 . . ?
H32A_6 C32_6 H32B_6 109.5 . . ?
H32A_6 C32_6 H32C_6 109.5 . . ?
H32B_6 C32_6 H32C_6 109.5 . . ?
H32D_6 C32_6 H32E_6 109.5 . . ?
H32D_6 C32_6 H32F_6 109.5 . . ?
H32E_6 C32_6 H32F_6 109.5 . . ?
N20_6 C33_6 H33A_6 108.2 . . ?
N20_6 C33_6 H33B_6 108.2 . . ?
H33A_6 C33_6 H33B_6 107.3 . . ?
C34_6 C33_6 N20_6 116.4(13) . . ?
C34_6 C33_6 H33A_6 108.2 . . ?
C34_6 C33_6 H33B_6 108.2 . . ?
C33_6 C34_6 H34A_6 109.6 . . ?
C33_6 C34_6 H34B_6 109.6 . . ?
C33_6 C34_6 C35_6 110.4(15) . . ?
H34A_6 C34_6 H34B_6 108.1 . . ?
C35_6 C34_6 H34A_6 109.6 . . ?
C35_6 C34_6 H34B_6 109.6 . . ?
C34_6 C35_6 H35A_6 110.2 . . ?
C34_6 C35_6 H35B_6 110.2 . . ?
H35A_6 C35_6 H35B_6 108.5 . . ?
C36_6 C35_6 C34_6 107.3(16) . . ?
C36_6 C35_6 H35A_6 110.2 . . ?
C36_6 C35_6 H35B_6 110.2 . . ?
C35_6 C36_6 H36A_6 109.5 . . ?
C35_6 C36_6 H36B_6 109.5 . . ?
C35_6 C36_6 H36C_6 109.5 . . ?
H36A_6 C36_6 H36B_6 109.5 . . ?
H36A_6 C36_6 H36C_6 109.5 . . ?
H36B_6 C36_6 H36C_6 109.5 . . ?
C25_7 N20_7 C21_7 110.7(7) . . ?
C25_7 N20_7 C29_7 109.4(7) . . ?
C25_7 N20_7 C33_7 107.8(6) . . ?
C29_7 N20_7 C21_7 108.8(6) . . ?
C29_7 N20_7 C33_7 110.6(7) . . ?
C33_7 N20_7 C21_7 109.6(7) . . ?
N20_7 C21_7 H21A_7 108.2 . . ?
N20_7 C21_7 H21B_7 108.2 . . ?
H21A_7 C21_7 H21B_7 107.3 . . ?
C22_7 C21_7 N20_7 116.4(7) . . ?
C22_7 C21_7 H21A_7 108.2 . . ?
C22_7 C21_7 H21B_7 108.2 . . ?
C21_7 C22_7 H22A_7 109.4 . . ?
C21_7 C22_7 H22B_7 109.4 . . ?
C21_7 C22_7 C23_7 111.4(7) . . ?
H22A_7 C22_7 H22B_7 108.0 . . ?
C23_7 C22_7 H22A_7 109.4 . . ?
C23_7 C22_7 H22B_7 109.4 . . ?
C22_7 C23_7 H23A_7 109.0 . . ?
C22_7 C23_7 H23B_7 109.0 . . ?
H23A_7 C23_7 H23B_7 107.8 . . ?
C24_7 C23_7 C22_7 112.7(9) . . ?
C24_7 C23_7 H23A_7 109.0 . . ?
C24_7 C23_7 H23B_7 109.0 . . ?
C23_7 C24_7 H24A_7 109.5 . . ?
C23_7 C24_7 H24B_7 109.5 . . ?
C23_7 C24_7 H24C_7 109.5 . . ?
H24A_7 C24_7 H24B_7 109.5 . . ?
H24A_7 C24_7 H24C_7 109.5 . . ?
H24B_7 C24_7 H24C_7 109.5 . . ?
N20_7 C25_7 H25A_7 108.7 . . ?
N20_7 C25_7 H25B_7 108.7 . . ?
H25A_7 C25_7 H25B_7 107.6 . . ?
C26_7 C25_7 N20_7 114.3(7) . . ?
C26_7 C25_7 H25A_7 108.7 . . ?
C26_7 C25_7 H25B_7 108.7 . . ?
C25_7 C26_7 H26A_7 109.3 . . ?
C25_7 C26_7 H26B_7 109.3 . . ?
C25_7 C26_7 C27_7 111.5(8) . . ?
H26A_7 C26_7 H26B_7 108.0 . . ?
C27_7 C26_7 H26A_7 109.3 . . ?
C27_7 C26_7 H26B_7 109.3 . . ?
C26_7 C27_7 H27A_7 110.3 . . ?
C26_7 C27_7 H27B_7 110.3 . . ?
C26_7 C27_7 H27C_7 105.9 . . ?
C26_7 C27_7 H27D_7 105.9 . . ?
H27A_7 C27_7 H27B_7 108.6 . . ?
H27C_7 C27_7 H27D_7 106.2 . . ?
C28_7 C27_7 C26_7 126(4) . . ?
C28_7 C27_7 C26_7 107.1(18) . . ?
C28_7 C27_7 H27A_7 110.3 . . ?
C28_7 C27_7 H27B_7 110.3 . . ?
C28_7 C27_7 H27C_7 105.9 . . ?
C28_7 C27_7 H27D_7 105.9 . . ?
C27_7 C28_7 H28A_7 109.5 . . ?
C27_7 C28_7 H28B_7 109.5 . . ?
C27_7 C28_7 H28C_7 109.5 . . ?
C27_7 C28_7 H28D_7 109.5 . . ?
C27_7 C28_7 H28E_7 109.5 . . ?
C27_7 C28_7 H28F_7 109.5 . . ?
H28A_7 C28_7 H28B_7 109.5 . . ?
H28A_7 C28_7 H28C_7 109.5 . . ?
H28B_7 C28_7 H28C_7 109.5 . . ?
H28D_7 C28_7 H28E_7 109.5 . . ?
H28D_7 C28_7 H28F_7 109.5 . . ?
H28E_7 C28_7 H28F_7 109.5 . . ?
N20_7 C29_7 H29A_7 108.5 . . ?
N20_7 C29_7 H29B_7 108.5 . . ?
H29A_7 C29_7 H29B_7 107.5 . . ?
C30_7 C29_7 N20_7 115.1(7) . . ?
C30_7 C29_7 H29A_7 108.5 . . ?
C30_7 C29_7 H29B_7 108.5 . . ?
C29_7 C30_7 H30A_7 109.3 . . ?
C29_7 C30_7 H30B_7 109.3 . . ?
C29_7 C30_7 C31_7 111.6(7) . . ?
H30A_7 C30_7 H30B_7 108.0 . . ?
C31_7 C30_7 H30A_7 109.3 . . ?
C31_7 C30_7 H30B_7 109.3 . . ?
C30_7 C31_7 H31A_7 109.3 . . ?
C30_7 C31_7 H31B_7 109.3 . . ?
H31A_7 C31_7 H31B_7 108.0 . . ?
C32_7 C31_7 C30_7 111.6(8) . . ?
C32_7 C31_7 H31A_7 109.3 . . ?
C32_7 C31_7 H31B_7 109.3 . . ?
C31_7 C32_7 H32A_7 109.5 . . ?
C31_7 C32_7 H32B_7 109.5 . . ?
C31_7 C32_7 H32C_7 109.5 . . ?
H32A_7 C32_7 H32B_7 109.5 . . ?
H32A_7 C32_7 H32C_7 109.5 . . ?
H32B_7 C32_7 H32C_7 109.5 . . ?
N20_7 C33_7 H33A_7 108.4 . . ?
N20_7 C33_7 H33B_7 108.4 . . ?
H33A_7 C33_7 H33B_7 107.5 . . ?
C34_7 C33_7 N20_7 115.4(7) . . ?
C34_7 C33_7 H33A_7 108.4 . . ?
C34_7 C33_7 H33B_7 108.4 . . ?
C33_7 C34_7 H34A_7 109.3 . . ?
C33_7 C34_7 H34B_7 109.3 . . ?
C33_7 C34_7 C35_7 111.6(7) . . ?
H34A_7 C34_7 H34B_7 108.0 . . ?
C35_7 C34_7 H34A_7 109.3 . . ?
C35_7 C34_7 H34B_7 109.3 . . ?
C34_7 C35_7 H35A_7 109.1 . . ?
C34_7 C35_7 H35B_7 109.1 . . ?
H35A_7 C35_7 H35B_7 107.8 . . ?
C36_7 C35_7 C34_7 112.7(9) . . ?
C36_7 C35_7 H35A_7 109.1 . . ?
C36_7 C35_7 H35B_7 109.1 . . ?
C35_7 C36_7 H36A_7 109.5 . . ?
C35_7 C36_7 H36B_7 109.5 . . ?
C35_7 C36_7 H36C_7 109.5 . . ?
H36A_7 C36_7 H36B_7 109.5 . . ?
H36A_7 C36_7 H36C_7 109.5 . . ?
H36B_7 C36_7 H36C_7 109.5 . . ?
C21_8 N20_8 C33_8 110.5(7) . . ?
C25_8 N20_8 C21_8 110.6(7) . . ?
C25_8 N20_8 C33_8 108.0(7) . . ?
C29_8 N20_8 C21_8 107.5(6) . . ?
C29_8 N20_8 C25_8 110.2(7) . . ?
C29_8 N20_8 C33_8 109.9(7) . . ?
N20_8 C21_8 H21A_8 108.4 . . ?
N20_8 C21_8 H21B_8 108.4 . . ?
H21A_8 C21_8 H21B_8 107.5 . . ?
C22_8 C21_8 N20_8 115.5(7) . . ?
C22_8 C21_8 H21A_8 108.4 . . ?
C22_8 C21_8 H21B_8 108.4 . . ?
C21_8 C22_8 H22A_8 109.2 . . ?
C21_8 C22_8 H22B_8 109.2 . . ?
C21_8 C22_8 C23_8 111.8(7) . . ?
H22A_8 C22_8 H22B_8 107.9 . . ?
C23_8 C22_8 H22A_8 109.2 . . ?
C23_8 C22_8 H22B_8 109.2 . . ?
C22_8 C23_8 H23A_8 109.2 . . ?
C22_8 C23_8 H23B_8 109.2 . . ?
H23A_8 C23_8 H23B_8 107.9 . . ?
C24_8 C23_8 C22_8 112.0(9) . . ?
C24_8 C23_8 H23A_8 109.2 . . ?
C24_8 C23_8 H23B_8 109.2 . . ?
C23_8 C24_8 H24A_8 109.5 . . ?
C23_8 C24_8 H24B_8 109.5 . . ?
C23_8 C24_8 H24C_8 109.5 . . ?
H24A_8 C24_8 H24B_8 109.5 . . ?
H24A_8 C24_8 H24C_8 109.5 . . ?
H24B_8 C24_8 H24C_8 109.5 . . ?
N20_8 C25_8 H25A_8 108.4 . . ?
N20_8 C25_8 H25B_8 108.4 . . ?
H25A_8 C25_8 H25B_8 107.5 . . ?
C26_8 C25_8 N20_8 115.5(8) . . ?
C26_8 C25_8 H25A_8 108.4 . . ?
C26_8 C25_8 H25B_8 108.4 . . ?
C25_8 C26_8 H26A_8 109.5 . . ?
C25_8 C26_8 H26B_8 109.5 . . ?
C25_8 C26_8 C27_8 110.9(10) . . ?
H26A_8 C26_8 H26B_8 108.0 . . ?
C27_8 C26_8 H26A_8 109.5 . . ?
C27_8 C26_8 H26B_8 109.5 . . ?
C26_8 C27_8 H27A_8 109.3 . . ?
C26_8 C27_8 H27B_8 109.3 . . ?
H27A_8 C27_8 H27B_8 107.9 . . ?
C28_8 C27_8 C26_8 111.8(14) . . ?
C28_8 C27_8 H27A_8 109.3 . . ?
C28_8 C27_8 H27B_8 109.3 . . ?
C27_8 C28_8 H28A_8 109.5 . . ?
C27_8 C28_8 H28B_8 109.5 . . ?
C27_8 C28_8 H28C_8 109.5 . . ?
H28A_8 C28_8 H28B_8 109.5 . . ?
H28A_8 C28_8 H28C_8 109.5 . . ?
H28B_8 C28_8 H28C_8 109.5 . . ?
N20_8 C29_8 H29A_8 108.7 . . ?
N20_8 C29_8 H29B_8 108.7 . . ?
H29A_8 C29_8 H29B_8 107.6 . . ?
C30_8 C29_8 N20_8 114.1(7) . . ?
C30_8 C29_8 H29A_8 108.7 . . ?
C30_8 C29_8 H29B_8 108.7 . . ?
C29_8 C30_8 H30A_8 109.4 . . ?
C29_8 C30_8 H30B_8 109.4 . . ?
C29_8 C30_8 C31_8 111.3(7) . . ?
H30A_8 C30_8 H30B_8 108.0 . . ?
C31_8 C30_8 H30A_8 109.4 . . ?
C31_8 C30_8 H30B_8 109.4 . . ?
C30_8 C31_8 H31A_8 109.1 . . ?
C30_8 C31_8 H31B_8 109.1 . . ?
H31A_8 C31_8 H31B_8 107.8 . . ?
C32_8 C31_8 C30_8 112.4(9) . . ?
C32_8 C31_8 H31A_8 109.1 . . ?
C32_8 C31_8 H31B_8 109.1 . . ?
C31_8 C32_8 H32A_8 109.5 . . ?
C31_8 C32_8 H32B_8 109.5 . . ?
C31_8 C32_8 H32C_8 109.5 . . ?
H32A_8 C32_8 H32B_8 109.5 . . ?
H32A_8 C32_8 H32C_8 109.5 . . ?
H32B_8 C32_8 H32C_8 109.5 . . ?
N20_8 C33_8 H33A_8 108.1 . . ?
N20_8 C33_8 H33B_8 108.1 . . ?
H33A_8 C33_8 H33B_8 107.3 . . ?
C34_8 C33_8 N20_8 116.8(7) . . ?
C34_8 C33_8 H33A_8 108.1 . . ?
C34_8 C33_8 H33B_8 108.1 . . ?
C33_8 C34_8 H34A_8 109.6 . . ?
C33_8 C34_8 H34B_8 109.6 . . ?
C33_8 C34_8 C35_8 110.5(8) . . ?
H34A_8 C34_8 H34B_8 108.1 . . ?
C35_8 C34_8 H34A_8 109.6 . . ?
C35_8 C34_8 H34B_8 109.6 . . ?
C34_8 C35_8 H35A_8 109.2 . . ?
C34_8 C35_8 H35B_8 109.2 . . ?
H35A_8 C35_8 H35B_8 107.9 . . ?
C36_8 C35_8 C34_8 111.9(9) . . ?
C36_8 C35_8 H35A_8 109.2 . . ?
C36_8 C35_8 H35B_8 109.2 . . ?
C35_8 C36_8 H36A_8 109.5 . . ?
C35_8 C36_8 H36B_8 109.5 . . ?
C35_8 C36_8 H36C_8 109.5 . . ?
H36A_8 C36_8 H36B_8 109.5 . . ?
H36A_8 C36_8 H36C_8 109.5 . . ?
H36B_8 C36_8 H36C_8 109.5 . . ?
C21_9 N20_9 C25_9 129(2) . . ?
C21_9 N20_9 C25_9 101.1(16) . . ?
C21_9 N20_9 C29_9 107.5(8) . . ?
C21_9 N20_9 C33_9 109.0(10) . . ?
C29_9 N20_9 C25_9 99(2) . . ?
C29_9 N20_9 C25_9 116.6(14) . . ?
C33_9 N20_9 C25_9 110.6(10) . . ?
C33_9 N20_9 C25_9 100.0(15) . . ?
C33_9 N20_9 C29_9 111.3(10) . . ?
N20_9 C21_9 H21A_9 108.4 . . ?
N20_9 C21_9 H21B_9 108.4 . . ?
H21A_9 C21_9 H21B_9 107.5 . . ?
C22_9 C21_9 N20_9 115.3(11) . . ?
C22_9 C21_9 H21A_9 108.4 . . ?
C22_9 C21_9 H21B_9 108.4 . . ?
C21_9 C22_9 H22A_9 109.3 . . ?
C21_9 C22_9 H22B_9 109.3 . . ?
C21_9 C22_9 C23_9 111.7(12) . . ?
H22A_9 C22_9 H22B_9 107.9 . . ?
C23_9 C22_9 H22A_9 109.3 . . ?
C23_9 C22_9 H22B_9 109.3 . . ?
C22_9 C23_9 H23A_9 105.8 . . ?
C22_9 C23_9 H23B_9 105.8 . . ?
C22_9 C23_9 H23C_9 113.6 . . ?
C22_9 C23_9 H23D_9 113.6 . . ?
H23A_9 C23_9 H23B_9 106.2 . . ?
H23C_9 C23_9 H23D_9 110.9 . . ?
C24_9 C23_9 C22_9 90(4) . . ?
C24_9 C23_9 C22_9 126(2) . . ?
C24_9 C23_9 H23A_9 105.8 . . ?
C24_9 C23_9 H23B_9 105.8 . . ?
C24_9 C23_9 H23C_9 113.6 . . ?
C24_9 C23_9 H23D_9 113.6 . . ?
C23_9 C24_9 H24A_9 109.5 . . ?
C23_9 C24_9 H24B_9 109.5 . . ?
C23_9 C24_9 H24C_9 109.5 . . ?
C23_9 C24_9 H24D_9 109.5 . . ?
C23_9 C24_9 H24E_9 109.5 . . ?
C23_9 C24_9 H24F_9 109.5 . . ?
H24A_9 C24_9 H24B_9 109.5 . . ?
H24A_9 C24_9 H24C_9 109.5 . . ?
H24B_9 C24_9 H24C_9 109.5 . . ?
H24D_9 C24_9 H24E_9 109.5 . . ?
H24D_9 C24_9 H24F_9 109.5 . . ?
H24E_9 C24_9 H24F_9 109.5 . . ?
N20_9 C25_9 H25A_9 107.9 . . ?
N20_9 C25_9 H25B_9 107.9 . . ?
N20_9 C25_9 H25C_9 109.1 . . ?
N20_9 C25_9 H25D_9 109.1 . . ?
H25A_9 C25_9 H25B_9 107.2 . . ?
C26_9 C25_9 N20_9 112(2) . . ?
C26_9 C25_9 N20_9 117.7(13) . . ?
C26_9 C25_9 H25A_9 107.9 . . ?
C26_9 C25_9 H25B_9 107.9 . . ?
C26_9 C25_9 H25C_9 109.1 . . ?
C26_9 C25_9 H25D_9 109.1 . . ?
H25C_9 C25_9 H25D_9 107.8 . . ?
C25_9 C26_9 H26A_9 109.3 . . ?
C25_9 C26_9 H26B_9 109.3 . . ?
C25_9 C26_9 C27_9 111.8(13) . . ?
C25_9 C26_9 C27_9 116(2) . . ?
C25_9 C26_9 H26C_9 108.4 . . ?
C25_9 C26_9 H26D_9 108.4 . . ?
H26A_9 C26_9 H26B_9 107.9 . . ?
C27_9 C26_9 H26A_9 109.3 . . ?
C27_9 C26_9 H26B_9 109.3 . . ?
C27_9 C26_9 H26C_9 108.4 . . ?
C27_9 C26_9 H26D_9 108.4 . . ?
H26C_9 C26_9 H26D_9 107.5 . . ?
C26_9 C27_9 H27A_9 108.8 . . ?
C26_9 C27_9 H27B_9 108.8 . . ?
C26_9 C27_9 H27C_9 108.4 . . ?
C26_9 C27_9 H27D_9 108.4 . . ?
H27A_9 C27_9 H27B_9 107.7 . . ?
C28_9 C27_9 C26_9 115(3) . . ?
C28_9 C27_9 C26_9 113.6(18) . . ?
C28_9 C27_9 H27A_9 108.8 . . ?
C28_9 C27_9 H27B_9 108.8 . . ?
C28_9 C27_9 H27C_9 108.4 . . ?
C28_9 C27_9 H27D_9 108.4 . . ?
H27C_9 C27_9 H27D_9 107.5 . . ?
C27_9 C28_9 H28A_9 109.5 . . ?
C27_9 C28_9 H28B_9 109.5 . . ?
C27_9 C28_9 H28C_9 109.5 . . ?
C27_9 C28_9 H28D_9 109.5 . . ?
C27_9 C28_9 H28E_9 109.5 . . ?
C27_9 C28_9 H28F_9 109.5 . . ?
H28A_9 C28_9 H28B_9 109.5 . . ?
H28A_9 C28_9 H28C_9 109.5 . . ?
H28B_9 C28_9 H28C_9 109.5 . . ?
H28D_9 C28_9 H28E_9 109.5 . . ?
H28D_9 C28_9 H28F_9 109.5 . . ?
H28E_9 C28_9 H28F_9 109.5 . . ?
N20_9 C29_9 H29A_9 108.5 . . ?
N20_9 C29_9 H29B_9 108.5 . . ?
H29A_9 C29_9 H29B_9 107.5 . . ?
C30_9 C29_9 N20_9 115.2(10) . . ?
C30_9 C29_9 H29A_9 108.5 . . ?
C30_9 C29_9 H29B_9 108.5 . . ?
C29_9 C30_9 H30A_9 109.2 . . ?
C29_9 C30_9 H30B_9 109.2 . . ?
C29_9 C30_9 C31_9 111.9(10) . . ?
H30A_9 C30_9 H30B_9 107.9 . . ?
C31_9 C30_9 H30A_9 109.2 . . ?
C31_9 C30_9 H30B_9 109.2 . . ?
C30_9 C31_9 H31A_9 109.3 . . ?
C30_9 C31_9 H31B_9 109.3 . . ?
H31A_9 C31_9 H31B_9 108.0 . . ?
C32_9 C31_9 C30_9 111.5(13) . . ?
C32_9 C31_9 H31A_9 109.3 . . ?
C32_9 C31_9 H31B_9 109.3 . . ?
C31_9 C32_9 H32A_9 109.5 . . ?
C31_9 C32_9 H32B_9 109.5 . . ?
C31_9 C32_9 H32C_9 109.5 . . ?
H32A_9 C32_9 H32B_9 109.5 . . ?
H32A_9 C32_9 H32C_9 109.5 . . ?
H32B_9 C32_9 H32C_9 109.5 . . ?
N20_9 C33_9 H33A_9 108.5 . . ?
N20_9 C33_9 H33B_9 108.5 . . ?
H33A_9 C33_9 H33B_9 107.5 . . ?
C34_9 C33_9 N20_9 115.1(9) . . ?
C34_9 C33_9 H33A_9 108.5 . . ?
C34_9 C33_9 H33B_9 108.5 . . ?
C33_9 C34_9 H34A_9 109.5 . . ?
C33_9 C34_9 H34B_9 109.5 . . ?
C33_9 C34_9 C35_9 110.6(11) . . ?
H34A_9 C34_9 H34B_9 108.1 . . ?
C35_9 C34_9 H34A_9 109.5 . . ?
C35_9 C34_9 H34B_9 109.5 . . ?
C34_9 C35_9 H35A_9 109.3 . . ?
C34_9 C35_9 H35B_9 109.3 . . ?
H35A_9 C35_9 H35B_9 108.0 . . ?
C36_9 C35_9 C34_9 111.5(13) . . ?
C36_9 C35_9 H35A_9 109.3 . . ?
C36_9 C35_9 H35B_9 109.3 . . ?
C35_9 C36_9 H36A_9 109.5 . . ?
C35_9 C36_9 H36B_9 109.5 . . ?
C35_9 C36_9 H36C_9 109.5 . . ?
H36A_9 C36_9 H36B_9 109.5 . . ?
H36A_9 C36_9 H36C_9 109.5 . . ?
H36B_9 C36_9 H36C_9 109.5 . . ?
C21_10 N20_10 C25_10 110.7(8) . . ?
C21_10 N20_10 C29_10 107.2(7) . . ?
C29_10 N20_10 C25_10 109.1(8) . . ?
C33_10 N20_10 C21_10 110.3(8) . . ?
C33_10 N20_10 C25_10 108.3(7) . . ?
C33_10 N20_10 C29_10 111.3(8) . . ?
N20_10 C21_10 H21A_10 108.8 . . ?
N20_10 C21_10 H21B_10 108.8 . . ?
H21A_10 C21_10 H21B_10 107.7 . . ?
C22_10 C21_10 N20_10 113.7(8) . . ?
C22_10 C21_10 H21A_10 108.8 . . ?
C22_10 C21_10 H21B_10 108.8 . . ?
C21_10 C22_10 H22A_10 109.7 . . ?
C21_10 C22_10 H22B_10 109.7 . . ?
C21_10 C22_10 C23_10 110.0(9) . . ?
H22A_10 C22_10 H22B_10 108.2 . . ?
C23_10 C22_10 H22A_10 109.7 . . ?
C23_10 C22_10 H22B_10 109.7 . . ?
C22_10 C23_10 H23A_10 109.6 . . ?
C22_10 C23_10 H23B_10 109.6 . . ?
H23A_10 C23_10 H23B_10 108.2 . . ?
C24_10 C23_10 C22_10 110.1(13) . . ?
C24_10 C23_10 H23A_10 109.6 . . ?
C24_10 C23_10 H23B_10 109.6 . . ?
C23_10 C24_10 H24A_10 109.5 . . ?
C23_10 C24_10 H24B_10 109.5 . . ?
C23_10 C24_10 H24C_10 109.5 . . ?
H24A_10 C24_10 H24B_10 109.5 . . ?
H24A_10 C24_10 H24C_10 109.5 . . ?
H24B_10 C24_10 H24C_10 109.5 . . ?
N20_10 C25_10 H25A_10 107.3 . . ?
N20_10 C25_10 H25B_10 107.3 . . ?
N20_10 C25_10 H25C_10 109.5 . . ?
N20_10 C25_10 H25D_10 109.5 . . ?
H25A_10 C25_10 H25B_10 106.9 . . ?
H25C_10 C25_10 H25D_10 108.1 . . ?
C26_10 C25_10 N20_10 120.2(12) . . ?
C26_10 C25_10 N20_10 110.8(12) . . ?
C26_10 C25_10 H25A_10 107.3 . . ?
C26_10 C25_10 H25B_10 107.3 . . ?
C26_10 C25_10 H25C_10 109.5 . . ?
C26_10 C25_10 H25D_10 109.5 . . ?
C25_10 C26_10 H26A_10 109.9 . . ?
C25_10 C26_10 H26B_10 109.9 . . ?
C25_10 C26_10 C27_10 108.9(14) . . ?
C25_10 C26_10 C27_10 115.5(17) . . ?
C25_10 C26_10 H26C_10 108.4 . . ?
C25_10 C26_10 H26D_10 108.4 . . ?
H26A_10 C26_10 H26B_10 108.3 . . ?
C27_10 C26_10 H26A_10 109.9 . . ?
C27_10 C26_10 H26B_10 109.9 . . ?
C27_10 C26_10 H26C_10 108.4 . . ?
C27_10 C26_10 H26D_10 108.4 . . ?
H26C_10 C26_10 H26D_10 107.5 . . ?
C26_10 C27_10 H27A_10 109.5 . . ?
C26_10 C27_10 H27B_10 109.5 . . ?
C26_10 C27_10 H27C_10 107.3 . . ?
C26_10 C27_10 H27D_10 107.3 . . ?
H27A_10 C27_10 H27B_10 108.1 . . ?
C28_10 C27_10 C26_10 120(2) . . ?
C28_10 C27_10 C26_10 110.5(17) . . ?
C28_10 C27_10 H27A_10 109.5 . . ?
C28_10 C27_10 H27B_10 109.5 . . ?
C28_10 C27_10 H27C_10 107.3 . . ?
C28_10 C27_10 H27D_10 107.3 . . ?
H27C_10 C27_10 H27D_10 106.9 . . ?
C27_10 C28_10 H28A_10 109.5 . . ?
C27_10 C28_10 H28B_10 109.5 . . ?
C27_10 C28_10 H28C_10 109.5 . . ?
C27_10 C28_10 H28D_10 109.5 . . ?
C27_10 C28_10 H28E_10 109.5 . . ?
C27_10 C28_10 H28F_10 109.5 . . ?
H28A_10 C28_10 H28B_10 109.5 . . ?
H28A_10 C28_10 H28C_10 109.5 . . ?
H28B_10 C28_10 H28C_10 109.5 . . ?
H28D_10 C28_10 H28E_10 109.5 . . ?
H28D_10 C28_10 H28F_10 109.5 . . ?
H28E_10 C28_10 H28F_10 109.5 . . ?
N20_10 C29_10 H29A_10 108.3 . . ?
N20_10 C29_10 H29B_10 108.3 . . ?
H29A_10 C29_10 H29B_10 107.4 . . ?
C30_10 C29_10 N20_10 115.8(7) . . ?
C30_10 C29_10 H29A_10 108.3 . . ?
C30_10 C29_10 H29B_10 108.3 . . ?
C29_10 C30_10 H30A_10 109.4 . . ?
C29_10 C30_10 H30B_10 109.4 . . ?
C29_10 C30_10 C31_10 111.0(8) . . ?
H30A_10 C30_10 H30B_10 108.0 . . ?
C31_10 C30_10 H30A_10 109.4 . . ?
C31_10 C30_10 H30B_10 109.4 . . ?
C30_10 C31_10 H31A_10 108.9 . . ?
C30_10 C31_10 H31B_10 108.9 . . ?
H31A_10 C31_10 H31B_10 107.7 . . ?
C32_10 C31_10 C30_10 113.5(10) . . ?
C32_10 C31_10 H31A_10 108.9 . . ?
C32_10 C31_10 H31B_10 108.9 . . ?
C31_10 C32_10 H32A_10 109.5 . . ?
C31_10 C32_10 H32B_10 109.5 . . ?
C31_10 C32_10 H32C_10 109.5 . . ?
H32A_10 C32_10 H32B_10 109.5 . . ?
H32A_10 C32_10 H32C_10 109.5 . . ?
H32B_10 C32_10 H32C_10 109.5 . . ?
N20_10 C33_10 H33A_10 108.7 . . ?
N20_10 C33_10 H33B_10 108.7 . . ?
N20_10 C33_10 C34_10 114.4(8) . . ?
H33A_10 C33_10 H33B_10 107.6 . . ?
C34_10 C33_10 H33A_10 108.7 . . ?
C34_10 C33_10 H33B_10 108.7 . . ?
C33_10 C34_10 H34A_10 109.0 . . ?
C33_10 C34_10 H34B_10 109.0 . . ?
C33_10 C34_10 C35_10 112.8(9) . . ?
H34A_10 C34_10 H34B_10 107.8 . . ?
C35_10 C34_10 H34A_10 109.0 . . ?
C35_10 C34_10 H34B_10 109.0 . . ?
C34_10 C35_10 H35A_10 109.1 . . ?
C34_10 C35_10 H35B_10 109.1 . . ?
H35A_10 C35_10 H35B_10 107.8 . . ?
C36_10 C35_10 C34_10 112.5(10) . . ?
C36_10 C35_10 H35A_10 109.1 . . ?
C36_10 C35_10 H35B_10 109.1 . . ?
C35_10 C36_10 H36A_10 109.5 . . ?
C35_10 C36_10 H36B_10 109.5 . . ?
C35_10 C36_10 H36C_10 109.5 . . ?
H36A_10 C36_10 H36B_10 109.5 . . ?
H36A_10 C36_10 H36C_10 109.5 . . ?
H36B_10 C36_10 H36C_10 109.5 . . ?
C25_11 N20_11 C21_11 103.0(13) . . ?
C25_11 N20_11 C21_11 125.3(19) . . ?
C25_11 N20_11 C29_11 105(2) . . ?
C25_11 N20_11 C33_11 109.3(11) . . ?
C29_11 N20_11 C25_11 120(2) . . ?
C29_11 N20_11 C33_11 111(2) . . ?
C29_11 N20_11 C33_11 109(2) . . ?
C33_11 N20_11 C21_11 115.0(19) . . ?
C33_11 N20_11 C21_11 103.2(15) . . ?
N20_11 C21_11 H21A_11 97.5 . . ?
N20_11 C21_11 H21B_11 97.5 . . ?
N20_11 C21_11 H21C_11 107.0 . . ?
N20_11 C21_11 H21D_11 107.0 . . ?
H21A_11 C21_11 H21B_11 103.6 . . ?
C22_11 C21_11 N20_11 156(4) . . ?
C22_11 C21_11 N20_11 121.4(17) . . ?
C22_11 C21_11 H21A_11 97.5 . . ?
C22_11 C21_11 H21B_11 97.5 . . ?
C22_11 C21_11 H21C_11 107.0 . . ?
C22_11 C21_11 H21D_11 107.0 . . ?
H21C_11 C21_11 H21D_11 106.7 . . ?
C21_11 C22_11 H22A_11 101.9 . . ?
C21_11 C22_11 H22B_11 101.9 . . ?
C21_11 C22_11 C23_11 141(4) . . ?
C21_11 C22_11 C23_11 116.1(18) . . ?
C21_11 C22_11 H22C_11 108.3 . . ?
C21_11 C22_11 H22D_11 108.3 . . ?
H22A_11 C22_11 H22B_11 104.7 . . ?
C23_11 C22_11 H22A_11 101.9 . . ?
C23_11 C22_11 H22B_11 101.9 . . ?
C23_11 C22_11 H22C_11 108.3 . . ?
C23_11 C22_11 H22D_11 108.3 . . ?
H22C_11 C22_11 H22D_11 107.4 . . ?
C22_11 C23_11 H23A_11 110.5 . . ?
C22_11 C23_11 H23B_11 110.5 . . ?
C22_11 C23_11 H23C_11 108.0 . . ?
C22_11 C23_11 H23D_11 108.0 . . ?
H23A_11 C23_11 H23B_11 108.7 . . ?
C24_11 C23_11 C22_11 106(3) . . ?
C24_11 C23_11 C22_11 117(2) . . ?
C24_11 C23_11 H23A_11 110.5 . . ?
C24_11 C23_11 H23B_11 110.5 . . ?
C24_11 C23_11 H23C_11 108.0 . . ?
C24_11 C23_11 H23D_11 108.0 . . ?
H23C_11 C23_11 H23D_11 107.2 . . ?
C23_11 C24_11 H24A_11 109.5 . . ?
C23_11 C24_11 H24B_11 109.5 . . ?
C23_11 C24_11 H24C_11 109.5 . . ?
C23_11 C24_11 H24D_11 109.5 . . ?
C23_11 C24_11 H24E_11 109.5 . . ?
C23_11 C24_11 H24F_11 109.5 . . ?
H24A_11 C24_11 H24B_11 109.5 . . ?
H24A_11 C24_11 H24C_11 109.5 . . ?
H24B_11 C24_11 H24C_11 109.5 . . ?
H24D_11 C24_11 H24E_11 109.5 . . ?
H24D_11 C24_11 H24F_11 109.5 . . ?
H24E_11 C24_11 H24F_11 109.5 . . ?
N20_11 C25_11 H25A_11 108.1 . . ?
N20_11 C25_11 H25B_11 108.1 . . ?
H25A_11 C25_11 H25B_11 107.3 . . ?
C26_11 C25_11 N20_11 116.6(12) . . ?
C26_11 C25_11 H25A_11 108.1 . . ?
C26_11 C25_11 H25B_11 108.1 . . ?
C25_11 C26_11 H26A_11 109.4 . . ?
C25_11 C26_11 H26B_11 109.4 . . ?
C25_11 C26_11 C27_11 111.1(13) . . ?
H26A_11 C26_11 H26B_11 108.0 . . ?
C27_11 C26_11 H26A_11 109.4 . . ?
C27_11 C26_11 H26B_11 109.4 . . ?
C26_11 C27_11 H27A_11 108.8 . . ?
C26_11 C27_11 H27B_11 108.8 . . ?
H27A_11 C27_11 H27B_11 107.7 . . ?
C28_11 C27_11 C26_11 113.9(16) . . ?
C28_11 C27_11 H27A_11 108.8 . . ?
C28_11 C27_11 H27B_11 108.8 . . ?
C27_11 C28_11 H28A_11 109.5 . . ?
C27_11 C28_11 H28B_11 109.5 . . ?
C27_11 C28_11 H28C_11 109.5 . . ?
H28A_11 C28_11 H28B_11 109.5 . . ?
H28A_11 C28_11 H28C_11 109.5 . . ?
H28B_11 C28_11 H28C_11 109.5 . . ?
N20_11 C29_11 H29A_11 105.4 . . ?
N20_11 C29_11 H29B_11 105.4 . . ?
N20_11 C29_11 H29C_11 112.3 . . ?
N20_11 C29_11 H29D_11 112.3 . . ?
H29A_11 C29_11 H29B_11 106.0 . . ?
C30_11 C29_11 N20_11 128(3) . . ?
C30_11 C29_11 N20_11 97.4(19) . . ?
C30_11 C29_11 H29A_11 105.4 . . ?
C30_11 C29_11 H29B_11 105.4 . . ?
C30_11 C29_11 H29C_11 112.3 . . ?
C30_11 C29_11 H29D_11 112.3 . . ?
H29C_11 C29_11 H29D_11 109.9 . . ?
C29_11 C30_11 H30A_11 105.1 . . ?
C29_11 C30_11 H30B_11 105.1 . . ?
C29_11 C30_11 C31_11 129(3) . . ?
C29_11 C30_11 C31_11 98(2) . . ?
C29_11 C30_11 H30C_11 112.2 . . ?
C29_11 C30_11 H30D_11 112.2 . . ?
H30A_11 C30_11 H30B_11 105.9 . . ?
C31_11 C30_11 H30A_11 105.1 . . ?
C31_11 C30_11 H30B_11 105.1 . . ?
C31_11 C30_11 H30C_11 112.2 . . ?
C31_11 C30_11 H30D_11 112.2 . . ?
H30C_11 C30_11 H30D_11 109.8 . . ?
C30_11 C31_11 H31A_11 106.1 . . ?
C30_11 C31_11 H31B_11 106.1 . . ?
C30_11 C31_11 H31C_11 109.3 . . ?
C30_11 C31_11 H31D_11 109.3 . . ?
H31A_11 C31_11 H31B_11 106.3 . . ?
C32_11 C31_11 C30_11 111(3) . . ?
C32_11 C31_11 C30_11 125(3) . . ?
C32_11 C31_11 H31A_11 106.1 . . ?
C32_11 C31_11 H31B_11 106.1 . . ?
C32_11 C31_11 H31C_11 109.3 . . ?
C32_11 C31_11 H31D_11 109.3 . . ?
H31C_11 C31_11 H31D_11 108.0 . . ?
C31_11 C32_11 H32A_11 109.5 . . ?
C31_11 C32_11 H32B_11 109.5 . . ?
C31_11 C32_11 H32C_11 109.5 . . ?
C31_11 C32_11 H32D_11 109.5 . . ?
C31_11 C32_11 H32E_11 109.5 . . ?
C31_11 C32_11 H32F_11 109.5 . . ?
H32A_11 C32_11 H32B_11 109.5 . . ?
H32A_11 C32_11 H32C_11 109.5 . . ?
H32B_11 C32_11 H32C_11 109.5 . . ?
H32D_11 C32_11 H32E_11 109.5 . . ?
H32D_11 C32_11 H32F_11 109.5 . . ?
H32E_11 C32_11 H32F_11 109.5 . . ?
N20_11 C33_11 H33A_11 108.4 . . ?
N20_11 C33_11 H33B_11 108.4 . . ?
H33A_11 C33_11 H33B_11 107.5 . . ?
C34_11 C33_11 N20_11 115.3(12) . . ?
C34_11 C33_11 H33A_11 108.4 . . ?
C34_11 C33_11 H33B_11 108.4 . . ?
C33_11 C34_11 H34A_11 109.2 . . ?
C33_11 C34_11 H34B_11 109.2 . . ?
C33_11 C34_11 C35_11 111.9(14) . . ?
H34A_11 C34_11 H34B_11 107.9 . . ?
C35_11 C34_11 H34A_11 109.2 . . ?
C35_11 C34_11 H34B_11 109.2 . . ?
C34_11 C35_11 H35A_11 109.0 . . ?
C34_11 C35_11 H35B_11 109.0 . . ?
H35A_11 C35_11 H35B_11 107.8 . . ?
C36_11 C35_11 C34_11 113.0(16) . . ?
C36_11 C35_11 H35A_11 109.0 . . ?
C36_11 C35_11 H35B_11 109.0 . . ?
C35_11 C36_11 H36A_11 109.5 . . ?
C35_11 C36_11 H36B_11 109.5 . . ?
C35_11 C36_11 H36C_11 109.5 . . ?
H36A_11 C36_11 H36B_11 109.5 . . ?
H36A_11 C36_11 H36C_11 109.5 . . ?
H36B_11 C36_11 H36C_11 109.5 . . ?
C25_12 N20_12 C21_12 112.5(9) . . ?
C29_12 N20_12 C21_12 107.6(8) . . ?
C29_12 N20_12 C25_12 113.9(9) . . ?
C29_12 N20_12 C33_12 113.5(9) . . ?
C33_12 N20_12 C21_12 105.6(8) . . ?
C33_12 N20_12 C25_12 103.4(7) . . ?
N20_12 C21_12 H21A_12 107.4 . . ?
N20_12 C21_12 H21B_12 107.4 . . ?
H21A_12 C21_12 H21B_12 107.0 . . ?
C22_12 C21_12 N20_12 119.6(10) . . ?
C22_12 C21_12 H21A_12 107.4 . . ?
C22_12 C21_12 H21B_12 107.4 . . ?
C21_12 C22_12 H22A_12 110.1 . . ?
C21_12 C22_12 H22B_12 110.1 . . ?
C21_12 C22_12 C23_12 107.9(10) . . ?
H22A_12 C22_12 H22B_12 108.4 . . ?
C23_12 C22_12 H22A_12 110.1 . . ?
C23_12 C22_12 H22B_12 110.1 . . ?
C22_12 C23_12 H23A_12 110.2 . . ?
C22_12 C23_12 H23B_12 110.2 . . ?
H23A_12 C23_12 H23B_12 108.5 . . ?
C24_12 C23_12 C22_12 107.7(12) . . ?
C24_12 C23_12 H23A_12 110.2 . . ?
C24_12 C23_12 H23B_12 110.2 . . ?
C23_12 C24_12 H24A_12 109.5 . . ?
C23_12 C24_12 H24B_12 109.5 . . ?
C23_12 C24_12 H24C_12 109.5 . . ?
H24A_12 C24_12 H24B_12 109.5 . . ?
H24A_12 C24_12 H24C_12 109.5 . . ?
H24B_12 C24_12 H24C_12 109.5 . . ?
N20_12 C25_12 H25A_12 107.5 . . ?
N20_12 C25_12 H25B_12 107.5 . . ?
H25A_12 C25_12 H25B_12 107.0 . . ?
C26_12 C25_12 N20_12 119.4(8) . . ?
C26_12 C25_12 H25A_12 107.5 . . ?
C26_12 C25_12 H25B_12 107.5 . . ?
C25_12 C26_12 H26A_12 109.7 . . ?
C25_12 C26_12 H26B_12 109.7 . . ?
C25_12 C26_12 C27_12 109.6(8) . . ?
H26A_12 C26_12 H26B_12 108.2 . . ?
C27_12 C26_12 H26A_12 109.7 . . ?
C27_12 C26_12 H26B_12 109.7 . . ?
C26_12 C27_12 H27A_12 108.6 . . ?
C26_12 C27_12 H27B_12 108.6 . . ?
H27A_12 C27_12 H27B_12 107.6 . . ?
C28_12 C27_12 C26_12 114.6(10) . . ?
C28_12 C27_12 H27A_12 108.6 . . ?
C28_12 C27_12 H27B_12 108.6 . . ?
C27_12 C28_12 H28A_12 109.5 . . ?
C27_12 C28_12 H28B_12 109.5 . . ?
C27_12 C28_12 H28C_12 109.5 . . ?
H28A_12 C28_12 H28B_12 109.5 . . ?
H28A_12 C28_12 H28C_12 109.5 . . ?
H28B_12 C28_12 H28C_12 109.5 . . ?
N20_12 C29_12 H29A_12 109.1 . . ?
N20_12 C29_12 H29B_12 109.1 . . ?
H29A_12 C29_12 H29B_12 107.8 . . ?
C30_12 C29_12 N20_12 112.5(9) . . ?
C30_12 C29_12 H29A_12 109.1 . . ?
C30_12 C29_12 H29B_12 109.1 . . ?
C29_12 C30_12 H30A_12 110.2 . . ?
C29_12 C30_12 H30B_12 110.2 . . ?
C29_12 C30_12 C31_12 107.8(10) . . ?
H30A_12 C30_12 H30B_12 108.5 . . ?
C31_12 C30_12 H30A_12 110.2 . . ?
C31_12 C30_12 H30B_12 110.2 . . ?
C30_12 C31_12 H31A_12 108.6 . . ?
C30_12 C31_12 H31B_12 108.6 . . ?
H31A_12 C31_12 H31B_12 107.5 . . ?
C32_12 C31_12 C30_12 114.8(13) . . ?
C32_12 C31_12 H31A_12 108.6 . . ?
C32_12 C31_12 H31B_12 108.6 . . ?
C31_12 C32_12 H32A_12 109.5 . . ?
C31_12 C32_12 H32B_12 109.5 . . ?
C31_12 C32_12 H32C_12 109.5 . . ?
H32A_12 C32_12 H32B_12 109.5 . . ?
H32A_12 C32_12 H32C_12 109.5 . . ?
H32B_12 C32_12 H32C_12 109.5 . . ?
N20_12 C33_12 H33A_12 108.4 . . ?
N20_12 C33_12 H33B_12 108.4 . . ?
H33A_12 C33_12 H33B_12 107.4 . . ?
C34_12 C33_12 N20_12 115.7(9) . . ?
C34_12 C33_12 H33A_12 108.4 . . ?
C34_12 C33_12 H33B_12 108.4 . . ?
C33_12 C34_12 H34A_12 109.3 . . ?
C33_12 C34_12 H34B_12 109.3 . . ?
C33_12 C34_12 C35_12 111.8(9) . . ?
H34A_12 C34_12 H34B_12 107.9 . . ?
C35_12 C34_12 H34A_12 109.3 . . ?
C35_12 C34_12 H34B_12 109.3 . . ?
C34_12 C35_12 H35A_12 109.0 . . ?
C34_12 C35_12 H35B_12 109.0 . . ?
H35A_12 C35_12 H35B_12 107.8 . . ?
C36_12 C35_12 C34_12 112.8(11) . . ?
C36_12 C35_12 H35A_12 109.0 . . ?
C36_12 C35_12 H35B_12 109.0 . . ?
C35_12 C36_12 H36A_12 109.5 . . ?
C35_12 C36_12 H36B_12 109.5 . . ?
C35_12 C36_12 H36C_12 109.5 . . ?
H36A_12 C36_12 H36B_12 109.5 . . ?
H36A_12 C36_12 H36C_12 109.5 . . ?
H36B_12 C36_12 H36C_12 109.5 . . ?
C21_13 N20_13 C25_13 108.5(7) . . ?
C21_13 N20_13 C29_13 107.4(7) . . ?
C21_13 N20_13 C33_13 111.9(8) . . ?
C25_13 N20_13 C29_13 111.9(8) . . ?
C25_13 N20_13 C33_13 108.0(7) . . ?
C33_13 N20_13 C29_13 109.2(7) . . ?
N20_13 C21_13 H21A_13 108.4 . . ?
N20_13 C21_13 H21B_13 108.4 . . ?
H21A_13 C21_13 H21B_13 107.4 . . ?
C22_13 C21_13 N20_13 115.6(8) . . ?
C22_13 C21_13 H21A_13 108.4 . . ?
C22_13 C21_13 H21B_13 108.4 . . ?
C21_13 C22_13 H22A_13 110.3 . . ?
C21_13 C22_13 H22B_13 110.3 . . ?
C21_13 C22_13 C23_13 107.3(8) . . ?
H22A_13 C22_13 H22B_13 108.5 . . ?
C23_13 C22_13 H22A_13 110.3 . . ?
C23_13 C22_13 H22B_13 110.3 . . ?
C22_13 C23_13 H23A_13 109.8 . . ?
C22_13 C23_13 H23B_13 109.8 . . ?
H23A_13 C23_13 H23B_13 108.2 . . ?
C24_13 C23_13 C22_13 109.4(11) . . ?
C24_13 C23_13 H23A_13 109.8 . . ?
C24_13 C23_13 H23B_13 109.8 . . ?
C23_13 C24_13 H24A_13 109.5 . . ?
C23_13 C24_13 H24B_13 109.5 . . ?
C23_13 C24_13 H24C_13 109.5 . . ?
H24A_13 C24_13 H24B_13 109.5 . . ?
H24A_13 C24_13 H24C_13 109.5 . . ?
H24B_13 C24_13 H24C_13 109.5 . . ?
N20_13 C25_13 H25A_13 108.4 . . ?
N20_13 C25_13 H25B_13 108.4 . . ?
H25A_13 C25_13 H25B_13 107.5 . . ?
C26_13 C25_13 N20_13 115.6(7) . . ?
C26_13 C25_13 H25A_13 108.4 . . ?
C26_13 C25_13 H25B_13 108.4 . . ?
C25_13 C26_13 H26A_13 109.7 . . ?
C25_13 C26_13 H26B_13 109.7 . . ?
C25_13 C26_13 C27_13 109.7(8) . . ?
H26A_13 C26_13 H26B_13 108.2 . . ?
C27_13 C26_13 H26A_13 109.7 . . ?
C27_13 C26_13 H26B_13 109.7 . . ?
C26_13 C27_13 H27A_13 108.8 . . ?
C26_13 C27_13 H27B_13 108.8 . . ?
H27A_13 C27_13 H27B_13 107.7 . . ?
C28_13 C27_13 C26_13 113.8(10) . . ?
C28_13 C27_13 H27A_13 108.8 . . ?
C28_13 C27_13 H27B_13 108.8 . . ?
C27_13 C28_13 H28A_13 109.5 . . ?
C27_13 C28_13 H28B_13 109.5 . . ?
C27_13 C28_13 H28C_13 109.5 . . ?
H28A_13 C28_13 H28B_13 109.5 . . ?
H28A_13 C28_13 H28C_13 109.5 . . ?
H28B_13 C28_13 H28C_13 109.5 . . ?
N20_13 C29_13 H29A_13 108.5 . . ?
N20_13 C29_13 H29B_13 108.5 . . ?
H29A_13 C29_13 H29B_13 107.5 . . ?
C30_13 C29_13 N20_13 115.2(8) . . ?
C30_13 C29_13 H29A_13 108.5 . . ?
C30_13 C29_13 H29B_13 108.5 . . ?
C29_13 C30_13 H30A_13 109.4 . . ?
C29_13 C30_13 H30B_13 109.4 . . ?
C29_13 C30_13 C31_13 111.3(8) . . ?
H30A_13 C30_13 H30B_13 108.0 . . ?
C31_13 C30_13 H30A_13 109.4 . . ?
C31_13 C30_13 H30B_13 109.4 . . ?
C30_13 C31_13 H31A_13 109.5 . . ?
C30_13 C31_13 H31B_13 109.5 . . ?
H31A_13 C31_13 H31B_13 108.1 . . ?
C32_13 C31_13 C30_13 110.8(10) . . ?
C32_13 C31_13 H31A_13 109.5 . . ?
C32_13 C31_13 H31B_13 109.5 . . ?
C31_13 C32_13 H32A_13 109.5 . . ?
C31_13 C32_13 H32B_13 109.5 . . ?
C31_13 C32_13 H32C_13 109.5 . . ?
H32A_13 C32_13 H32B_13 109.5 . . ?
H32A_13 C32_13 H32C_13 109.5 . . ?
H32B_13 C32_13 H32C_13 109.5 . . ?
N20_13 C33_13 H33A_13 108.6 . . ?
N20_13 C33_13 H33B_13 108.6 . . ?
H33A_13 C33_13 H33B_13 107.6 . . ?
C34_13 C33_13 N20_13 114.6(7) . . ?
C34_13 C33_13 H33A_13 108.6 . . ?
C34_13 C33_13 H33B_13 108.6 . . ?
C33_13 C34_13 H34A_13 109.4 . . ?
C33_13 C34_13 H34B_13 109.4 . . ?
C33_13 C34_13 C35_13 111.3(8) . . ?
H34A_13 C34_13 H34B_13 108.0 . . ?
C35_13 C34_13 H34A_13 109.4 . . ?
C35_13 C34_13 H34B_13 109.4 . . ?
C34_13 C35_13 H35A_13 108.9 . . ?
C34_13 C35_13 H35B_13 108.9 . . ?
H35A_13 C35_13 H35B_13 107.7 . . ?
C36_13 C35_13 C34_13 113.4(10) . . ?
C36_13 C35_13 H35A_13 108.9 . . ?
C36_13 C35_13 H35B_13 108.9 . . ?
C35_13 C36_13 H36A_13 109.5 . . ?
C35_13 C36_13 H36B_13 109.5 . . ?
C35_13 C36_13 H36C_13 109.5 . . ?
H36A_13 C36_13 H36B_13 109.5 . . ?
H36A_13 C36_13 H36C_13 109.5 . . ?
H36B_13 C36_13 H36C_13 109.5 . . ?
C25_14 N20_14 C21_14 111.8(8) . . ?
C25_14 N20_14 C29_14 109.4(7) . . ?
C29_14 N20_14 C21_14 108.2(7) . . ?
C33_14 N20_14 C21_14 108.5(7) . . ?
C33_14 N20_14 C25_14 108.4(7) . . ?
C33_14 N20_14 C29_14 110.6(8) . . ?
N20_14 C21_14 H21A_14 108.5 . . ?
N20_14 C21_14 H21B_14 108.5 . . ?
H21A_14 C21_14 H21B_14 107.5 . . ?
C22_14 C21_14 N20_14 115.2(8) . . ?
C22_14 C21_14 H21A_14 108.5 . . ?
C22_14 C21_14 H21B_14 108.5 . . ?
C21_14 C22_14 H22A_14 108.9 . . ?
C21_14 C22_14 H22B_14 108.9 . . ?
C21_14 C22_14 C23_14 113.3(10) . . ?
H22A_14 C22_14 H22B_14 107.7 . . ?
C23_14 C22_14 H22A_14 108.9 . . ?
C23_14 C22_14 H22B_14 108.9 . . ?
C22_14 C23_14 H23A_14 109.0 . . ?
C22_14 C23_14 H23B_14 109.0 . . ?
H23A_14 C23_14 H23B_14 107.8 . . ?
C24_14 C23_14 C22_14 112.8(13) . . ?
C24_14 C23_14 H23A_14 109.0 . . ?
C24_14 C23_14 H23B_14 109.0 . . ?
C23_14 C24_14 H24A_14 109.5 . . ?
C23_14 C24_14 H24B_14 109.5 . . ?
C23_14 C24_14 H24C_14 109.5 . . ?
H24A_14 C24_14 H24B_14 109.5 . . ?
H24A_14 C24_14 H24C_14 109.5 . . ?
H24B_14 C24_14 H24C_14 109.5 . . ?
N20_14 C25_14 H25A_14 108.5 . . ?
N20_14 C25_14 H25B_14 108.5 . . ?
H25A_14 C25_14 H25B_14 107.5 . . ?
C26_14 C25_14 N20_14 114.9(8) . . ?
C26_14 C25_14 H25A_14 108.5 . . ?
C26_14 C25_14 H25B_14 108.5 . . ?
C25_14 C26_14 H26A_14 109.4 . . ?
C25_14 C26_14 H26B_14 109.4 . . ?
C25_14 C26_14 C27_14 111.2(8) . . ?
H26A_14 C26_14 H26B_14 108.0 . . ?
C27_14 C26_14 H26A_14 109.4 . . ?
C27_14 C26_14 H26B_14 109.4 . . ?
C26_14 C27_14 H27A_14 108.7 . . ?
C26_14 C27_14 H27B_14 108.7 . . ?
H27A_14 C27_14 H27B_14 107.6 . . ?
C28_14 C27_14 C26_14 114.4(10) . . ?
C28_14 C27_14 H27A_14 108.7 . . ?
C28_14 C27_14 H27B_14 108.7 . . ?
C27_14 C28_14 H28A_14 109.5 . . ?
C27_14 C28_14 H28B_14 109.5 . . ?
C27_14 C28_14 H28C_14 109.5 . . ?
H28A_14 C28_14 H28B_14 109.5 . . ?
H28A_14 C28_14 H28C_14 109.5 . . ?
H28B_14 C28_14 H28C_14 109.5 . . ?
N20_14 C29_14 H29A_14 108.3 . . ?
N20_14 C29_14 H29B_14 108.3 . . ?
H29A_14 C29_14 H29B_14 107.4 . . ?
C30_14 C29_14 N20_14 115.9(8) . . ?
C30_14 C29_14 H29A_14 108.3 . . ?
C30_14 C29_14 H29B_14 108.3 . . ?
C29_14 C30_14 H30A_14 109.4 . . ?
C29_14 C30_14 H30B_14 109.4 . . ?
C29_14 C30_14 C31_14 111.1(8) . . ?
H30A_14 C30_14 H30B_14 108.0 . . ?
C31_14 C30_14 H30A_14 109.4 . . ?
C31_14 C30_14 H30B_14 109.4 . . ?
C30_14 C31_14 H31A_14 109.1 . . ?
C30_14 C31_14 H31B_14 109.1 . . ?
H31A_14 C31_14 H31B_14 107.8 . . ?
C32_14 C31_14 C30_14 112.5(9) . . ?
C32_14 C31_14 H31A_14 109.1 . . ?
C32_14 C31_14 H31B_14 109.1 . . ?
C31_14 C32_14 H32A_14 109.5 . . ?
C31_14 C32_14 H32B_14 109.5 . . ?
C31_14 C32_14 H32C_14 109.5 . . ?
H32A_14 C32_14 H32B_14 109.5 . . ?
H32A_14 C32_14 H32C_14 109.5 . . ?
H32B_14 C32_14 H32C_14 109.5 . . ?
N20_14 C33_14 H33A_14 108.4 . . ?
N20_14 C33_14 H33B_14 108.4 . . ?
H33A_14 C33_14 H33B_14 107.4 . . ?
C34_14 C33_14 N20_14 115.7(7) . . ?
C34_14 C33_14 H33A_14 108.4 . . ?
C34_14 C33_14 H33B_14 108.4 . . ?
C33_14 C34_14 H34A_14 109.7 . . ?
C33_14 C34_14 H34B_14 109.7 . . ?
C33_14 C34_14 C35_14 110.0(8) . . ?
H34A_14 C34_14 H34B_14 108.2 . . ?
C35_14 C34_14 H34A_14 109.7 . . ?
C35_14 C34_14 H34B_14 109.7 . . ?
C34_14 C35_14 H35A_14 108.6 . . ?
C34_14 C35_14 H35B_14 108.6 . . ?
H35A_14 C35_14 H35B_14 107.5 . . ?
C36_14 C35_14 C34_14 114.8(10) . . ?
C36_14 C35_14 H35A_14 108.6 . . ?
C36_14 C35_14 H35B_14 108.6 . . ?
C35_14 C36_14 H36A_14 109.5 . . ?
C35_14 C36_14 H36B_14 109.5 . . ?
C35_14 C36_14 H36C_14 109.5 . . ?
H36A_14 C36_14 H36B_14 109.5 . . ?
H36A_14 C36_14 H36C_14 109.5 . . ?
H36B_14 C36_14 H36C_14 109.5 . . ?
C21_15 N20_15 C25_15 111.4(12) . . ?
C21_15 N20_15 C29_15 111.1(14) . . ?
C21_15 N20_15 C33_15 114.2(14) . . ?
C29_15 N20_15 C25_15 114.8(13) . . ?
C29_15 N20_15 C33_15 109.2(15) . . ?
C33_15 N20_15 C25_15 95.3(15) . . ?
N20_15 C21_15 H21A_15 108.4 . . ?
N20_15 C21_15 H21B_15 108.4 . . ?
H21A_15 C21_15 H21B_15 107.4 . . ?
C22_15 C21_15 N20_15 115.6(15) . . ?
C22_15 C21_15 H21A_15 108.4 . . ?
C22_15 C21_15 H21B_15 108.4 . . ?
C21_15 C22_15 H22A_15 109.2 . . ?
C21_15 C22_15 H22B_15 109.2 . . ?
C21_15 C22_15 C23_15 111.8(19) . . ?
H22A_15 C22_15 H22B_15 107.9 . . ?
C23_15 C22_15 H22A_15 109.2 . . ?
C23_15 C22_15 H22B_15 109.2 . . ?
C22_15 C23_15 H23A_15 111.1 . . ?
C22_15 C23_15 H23B_15 111.1 . . ?
H23A_15 C23_15 H23B_15 109.1 . . ?
C24_15 C23_15 C22_15 103(2) . . ?
C24_15 C23_15 H23A_15 111.1 . . ?
C24_15 C23_15 H23B_15 111.1 . . ?
C23_15 C24_15 H24A_15 109.5 . . ?
C23_15 C24_15 H24B_15 109.5 . . ?
C23_15 C24_15 H24C_15 109.5 . . ?
H24A_15 C24_15 H24B_15 109.5 . . ?
H24A_15 C24_15 H24C_15 109.5 . . ?
H24B_15 C24_15 H24C_15 109.5 . . ?
N20_15 C25_15 H25A_15 107.1 . . ?
N20_15 C25_15 H25B_15 107.1 . . ?
H25A_15 C25_15 H25B_15 106.8 . . ?
C26_15 C25_15 N20_15 120.7(11) . . ?
C26_15 C25_15 H25A_15 107.1 . . ?
C26_15 C25_15 H25B_15 107.1 . . ?
C25_15 C26_15 H26A_15 107.7 . . ?
C25_15 C26_15 H26B_15 107.7 . . ?
C25_15 C26_15 C27_15 118.3(10) . . ?
H26A_15 C26_15 H26B_15 107.1 . . ?
C27_15 C26_15 H26A_15 107.7 . . ?
C27_15 C26_15 H26B_15 107.7 . . ?
C26_15 C27_15 H27A_15 109.1 . . ?
C26_15 C27_15 H27B_15 109.1 . . ?
H27A_15 C27_15 H27B_15 107.8 . . ?
C28_15 C27_15 C26_15 112.6(11) . . ?
C28_15 C27_15 H27A_15 109.1 . . ?
C28_15 C27_15 H27B_15 109.1 . . ?
C27_15 C28_15 H28A_15 109.5 . . ?
C27_15 C28_15 H28B_15 109.5 . . ?
C27_15 C28_15 H28C_15 109.5 . . ?
H28A_15 C28_15 H28B_15 109.5 . . ?
H28A_15 C28_15 H28C_15 109.5 . . ?
H28B_15 C28_15 H28C_15 109.5 . . ?
N20_15 C29_15 H29A_15 107.6 . . ?
N20_15 C29_15 H29B_15 107.6 . . ?
N20_15 C29_15 C30_15 119.1(13) . . ?
H29A_15 C29_15 H29B_15 107.0 . . ?
C30_15 C29_15 H29A_15 107.6 . . ?
C30_15 C29_15 H29B_15 107.6 . . ?
C29_15 C30_15 H30A_15 109.0 . . ?
C29_15 C30_15 H30B_15 109.0 . . ?
C29_15 C30_15 C31_15 112.9(13) . . ?
H30A_15 C30_15 H30B_15 107.8 . . ?
C31_15 C30_15 H30A_15 109.0 . . ?
C31_15 C30_15 H30B_15 109.0 . . ?
C30_15 C31_15 H31A_15 108.0 . . ?
C30_15 C31_15 H31B_15 108.0 . . ?
H31A_15 C31_15 H31B_15 107.3 . . ?
C32_15 C31_15 C30_15 117.1(15) . . ?
C32_15 C31_15 H31A_15 108.0 . . ?
C32_15 C31_15 H31B_15 108.0 . . ?
C31_15 C32_15 H32A_15 109.5 . . ?
C31_15 C32_15 H32B_15 109.5 . . ?
C31_15 C32_15 H32C_15 109.5 . . ?
H32A_15 C32_15 H32B_15 109.5 . . ?
H32A_15 C32_15 H32C_15 109.5 . . ?
H32B_15 C32_15 H32C_15 109.5 . . ?
N20_15 C33_15 H33A_15 110.0 . . ?
N20_15 C33_15 H33B_15 110.0 . . ?
N20_15 C33_15 H33C_15 99.9 . . ?
N20_15 C33_15 H33D_15 99.9 . . ?
H33A_15 C33_15 H33B_15 108.4 . . ?
H33C_15 C33_15 H33D_15 104.2 . . ?
C34_15 C33_15 N20_15 147(3) . . ?
C34_15 C33_15 N20_15 108(2) . . ?
C34_15 C33_15 H33A_15 110.0 . . ?
C34_15 C33_15 H33B_15 110.0 . . ?
C34_15 C33_15 H33C_15 99.9 . . ?
C34_15 C33_15 H33D_15 99.9 . . ?
C33_15 C34_15 H34A_15 112.0 . . ?
C33_15 C34_15 H34B_15 112.0 . . ?
C33_15 C34_15 C35_15 99(3) . . ?
H34A_15 C34_15 H34B_15 109.6 . . ?
C35_15 C34_15 H34A_15 112.0 . . ?
C35_15 C34_15 H34B_15 112.0 . . ?
C21_16 N20_16 C25_16 113.5(10) . . ?
C21_16 N20_16 C33_16 108.7(8) . . ?
C29_16 N20_16 C21_16 108.3(9) . . ?
C29_16 N20_16 C25_16 106.3(8) . . ?
C29_16 N20_16 C33_16 114.0(9) . . ?
C33_16 N20_16 C25_16 106.2(8) . . ?
N20_16 C21_16 H21A_16 109.0 . . ?
N20_16 C21_16 H21B_16 109.0 . . ?
H21A_16 C21_16 H21B_16 107.8 . . ?
C22_16 C21_16 N20_16 113.0(10) . . ?
C22_16 C21_16 H21A_16 109.0 . . ?
C22_16 C21_16 H21B_16 109.0 . . ?
C21_16 C22_16 H22A_16 108.5 . . ?
C21_16 C22_16 H22B_16 108.5 . . ?
C21_16 C22_16 C23_16 115.1(11) . . ?
H22A_16 C22_16 H22B_16 107.5 . . ?
C23_16 C22_16 H22A_16 108.5 . . ?
C23_16 C22_16 H22B_16 108.5 . . ?
C22_16 C23_16 H23A_16 109.1 . . ?
C22_16 C23_16 H23B_16 109.1 . . ?
H23A_16 C23_16 H23B_16 107.8 . . ?
C24_16 C23_16 C22_16 112.5(12) . . ?
C24_16 C23_16 H23A_16 109.1 . . ?
C24_16 C23_16 H23B_16 109.1 . . ?
C23_16 C24_16 H24A_16 109.5 . . ?
C23_16 C24_16 H24B_16 109.5 . . ?
C23_16 C24_16 H24C_16 109.5 . . ?
H24A_16 C24_16 H24B_16 109.5 . . ?
H24A_16 C24_16 H24C_16 109.5 . . ?
H24B_16 C24_16 H24C_16 109.5 . . ?
N20_16 C25_16 H25A_16 106.8 . . ?
N20_16 C25_16 H25B_16 106.8 . . ?
N20_16 C25_16 H25C_16 108.9 . . ?
N20_16 C25_16 H25D_16 108.9 . . ?
H25A_16 C25_16 H25B_16 106.6 . . ?
H25C_16 C25_16 H25D_16 107.7 . . ?
C26_16 C25_16 N20_16 113.3(12) . . ?
C26_16 C25_16 N20_16 122.3(15) . . ?
C26_16 C25_16 H25A_16 106.8 . . ?
C26_16 C25_16 H25B_16 106.8 . . ?
C26_16 C25_16 H25C_16 108.9 . . ?
C26_16 C25_16 H25D_16 108.9 . . ?
C25_16 C26_16 H26A_16 108.3 . . ?
C25_16 C26_16 H26B_16 108.3 . . ?
C25_16 C26_16 C27_16 107.3(17) . . ?
C25_16 C26_16 C27_16 116(2) . . ?
C25_16 C26_16 H26C_16 110.3 . . ?
C25_16 C26_16 H26D_16 110.3 . . ?
H26A_16 C26_16 H26B_16 107.4 . . ?
C27_16 C26_16 H26A_16 108.3 . . ?
C27_16 C26_16 H26B_16 108.3 . . ?
C27_16 C26_16 H26C_16 110.3 . . ?
C27_16 C26_16 H26D_16 110.3 . . ?
H26C_16 C26_16 H26D_16 108.5 . . ?
C26_16 C27_16 H27A_16 107.3 . . ?
C26_16 C27_16 H27B_16 107.3 . . ?
C26_16 C27_16 H27C_16 108.1 . . ?
C26_16 C27_16 H27D_16 108.1 . . ?
H27A_16 C27_16 H27B_16 106.9 . . ?
C28_16 C27_16 C26_16 117(3) . . ?
C28_16 C27_16 C26_16 120(3) . . ?
C28_16 C27_16 H27A_16 107.3 . . ?
C28_16 C27_16 H27B_16 107.3 . . ?
C28_16 C27_16 H27C_16 108.1 . . ?
C28_16 C27_16 H27D_16 108.1 . . ?
H27C_16 C27_16 H27D_16 107.3 . . ?
C27_16 C28_16 H28A_16 109.5 . . ?
C27_16 C28_16 H28B_16 109.5 . . ?
C27_16 C28_16 H28C_16 109.5 . . ?
C27_16 C28_16 H28D_16 109.5 . . ?
C27_16 C28_16 H28E_16 109.5 . . ?
C27_16 C28_16 H28F_16 109.5 . . ?
H28A_16 C28_16 H28B_16 109.5 . . ?
H28A_16 C28_16 H28C_16 109.5 . . ?
H28B_16 C28_16 H28C_16 109.5 . . ?
H28D_16 C28_16 H28E_16 109.5 . . ?
H28D_16 C28_16 H28F_16 109.5 . . ?
H28E_16 C28_16 H28F_16 109.5 . . ?
N20_16 C29_16 H29A_16 108.3 . . ?
N20_16 C29_16 H29B_16 108.3 . . ?
H29A_16 C29_16 H29B_16 107.4 . . ?
C30_16 C29_16 N20_16 115.8(8) . . ?
C30_16 C29_16 H29A_16 108.3 . . ?
C30_16 C29_16 H29B_16 108.3 . . ?
C29_16 C30_16 H30A_16 109.5 . . ?
C29_16 C30_16 H30B_16 109.5 . . ?
C29_16 C30_16 C31_16 110.5(9) . . ?
H30A_16 C30_16 H30B_16 108.1 . . ?
C31_16 C30_16 H30A_16 109.5 . . ?
C31_16 C30_16 H30B_16 109.5 . . ?
C30_16 C31_16 H31A_16 108.6 . . ?
C30_16 C31_16 H31B_16 108.6 . . ?
H31A_16 C31_16 H31B_16 107.5 . . ?
C32_16 C31_16 C30_16 114.8(11) . . ?
C32_16 C31_16 H31A_16 108.6 . . ?
C32_16 C31_16 H31B_16 108.6 . . ?
C31_16 C32_16 H32A_16 109.5 . . ?
C31_16 C32_16 H32B_16 109.5 . . ?
C31_16 C32_16 H32C_16 109.5 . . ?
H32A_16 C32_16 H32B_16 109.5 . . ?
H32A_16 C32_16 H32C_16 109.5 . . ?
H32B_16 C32_16 H32C_16 109.5 . . ?
N20_16 C33_16 H33A_16 108.4 . . ?
N20_16 C33_16 H33B_16 108.4 . . ?
H33A_16 C33_16 H33B_16 107.5 . . ?
C34_16 C33_16 N20_16 115.3(8) . . ?
C34_16 C33_16 H33A_16 108.4 . . ?
C34_16 C33_16 H33B_16 108.4 . . ?
C33_16 C34_16 H34A_16 109.7 . . ?
C33_16 C34_16 H34B_16 109.7 . . ?
C33_16 C34_16 C35_16 109.8(8) . . ?
H34A_16 C34_16 H34B_16 108.2 . . ?
C35_16 C34_16 H34A_16 109.7 . . ?
C35_16 C34_16 H34B_16 109.7 . . ?
C34_16 C35_16 H35A_16 109.0 . . ?
C34_16 C35_16 H35B_16 109.0 . . ?
H35A_16 C35_16 H35B_16 107.8 . . ?
C36_16 C35_16 C34_16 112.7(10) . . ?
C36_16 C35_16 H35A_16 109.0 . . ?
C36_16 C35_16 H35B_16 109.0 . . ?
C35_16 C36_16 H36A_16 109.5 . . ?
C35_16 C36_16 H36B_16 109.5 . . ?
C35_16 C36_16 H36C_16 109.5 . . ?
H36A_16 C36_16 H36B_16 109.5 . . ?
H36A_16 C36_16 H36C_16 109.5 . . ?
H36B_16 C36_16 H36C_16 109.5 . . ?
N40_17 C41_17 C42_17 178.0(15) . . ?
C41_17 C42_17 H42A_17 109.5 . . ?
C41_17 C42_17 H42B_17 109.5 . . ?
C41_17 C42_17 H42C_17 109.5 . . ?
H42A_17 C42_17 H42B_17 109.5 . . ?
H42A_17 C42_17 H42C_17 109.5 . . ?
H42B_17 C42_17 H42C_17 109.5 . . ?
N40_18 C41_18 C42_18 168(3) . . ?
N40_18 C41_18 C42_18 173(3) . . ?
C41_18 C42_18 H42A_18 109.5 . . ?
C41_18 C42_18 H42B_18 109.5 . . ?
C41_18 C42_18 H42C_18 109.5 . . ?
C41_18 C42_18 H42D_18 109.5 . . ?
C41_18 C42_18 H42E_18 109.5 . . ?
C41_18 C42_18 H42F_18 109.5 . . ?
H42A_18 C42_18 H42B_18 109.5 . . ?
H42A_18 C42_18 H42C_18 109.5 . . ?
H42B_18 C42_18 H42C_18 109.5 . . ?
H42D_18 C42_18 H42E_18 109.5 . . ?
H42D_18 C42_18 H42F_18 109.5 . . ?
H42E_18 C42_18 H42F_18 109.5 . . ?
N40_19 C41_19 C42_19 179.1(15) . . ?
C41_19 C42_19 H42A_19 109.5 . . ?
C41_19 C42_19 H42B_19 109.5 . . ?
C41_19 C42_19 H42C_19 109.5 . . ?
H42A_19 C42_19 H42B_19 109.5 . . ?
H42A_19 C42_19 H42C_19 109.5 . . ?
H42B_19 C42_19 H42C_19 109.5 . . ?
N40_20 C41_20 C42_20 175.6(19) . . ?
N40_20 C41_20 C42_20 166(6) . . ?
C41_20 C42_20 H42A_20 109.5 . . ?
C41_20 C42_20 H42B_20 109.5 . . ?
C41_20 C42_20 H42C_20 109.5 . . ?
C41_20 C42_20 H42D_20 109.5 . . ?
C41_20 C42_20 H42E_20 109.5 . . ?
C41_20 C42_20 H42F_20 109.5 . . ?
H42A_20 C42_20 H42B_20 109.5 . . ?
H42A_20 C42_20 H42C_20 109.5 . . ?
H42B_20 C42_20 H42C_20 109.5 . . ?
H42D_20 C42_20 H42E_20 109.5 . . ?
H42D_20 C42_20 H42F_20 109.5 . . ?
H42E_20 C42_20 H42F_20 109.5 . . ?
N40_22 C41_22 C42_22 177(2) . . ?
C41_22 C42_22 H42A_22 109.5 . . ?
C41_22 C42_22 H42B_22 109.5 . . ?
C41_22 C42_22 H42C_22 109.5 . . ?
H42A_22 C42_22 H42B_22 109.5 . . ?
H42A_22 C42_22 H42C_22 109.5 . . ?
H42B_22 C42_22 H42C_22 109.5 . . ?
N40_23 C41_23 C42_23 174(9) . . ?
N40_23 C41_23 C42_23 176(6) . . ?
C41_23 C42_23 H42A_23 109.5 . . ?
C41_23 C42_23 H42B_23 109.5 . . ?
C41_23 C42_23 H42C_23 109.5 . . ?
C41_23 C42_23 H42D_23 109.5 . . ?
C41_23 C42_23 H42E_23 109.5 . . ?
C41_23 C42_23 H42F_23 109.5 . . ?
H42A_23 C42_23 H42B_23 109.5 . . ?
H42A_23 C42_23 H42C_23 109.5 . . ?
H42B_23 C42_23 H42C_23 109.5 . . ?
H42D_23 C42_23 H42E_23 109.5 . . ?
H42D_23 C42_23 H42F_23 109.5 . . ?
H42E_23 C42_23 H42F_23 109.5 . . ?
N40_24 C41_24 C42_24 179.3(14) . . ?
C41_24 C42_24 H42A_24 109.5 . . ?
C41_24 C42_24 H42B_24 109.5 . . ?
C41_24 C42_24 H42C_24 109.5 . . ?
H42A_24 C42_24 H42B_24 109.5 . . ?
H42A_24 C42_24 H42C_24 109.5 . . ?
H42B_24 C42_24 H42C_24 109.5 . . ?
N40_25 C41_25 C42_25 171(4) . . ?
N40_25 C41_25 C42_25 168(5) . . ?
C41_25 C42_25 H42A_25 109.5 . . ?
C41_25 C42_25 H42B_25 109.5 . . ?
C41_25 C42_25 H42C_25 109.5 . . ?
C41_25 C42_25 H42D_25 109.5 . . ?
C41_25 C42_25 H42E_25 109.5 . . ?
C41_25 C42_25 H42F_25 109.5 . . ?
H42A_25 C42_25 H42B_25 109.5 . . ?
H42A_25 C42_25 H42C_25 109.5 . . ?
H42B_25 C42_25 H42C_25 109.5 . . ?
H42D_25 C42_25 H42E_25 109.5 . . ?
H42D_25 C42_25 H42F_25 109.5 . . ?
H42E_25 C42_25 H42F_25 109.5 . . ?
N40_26 C41_26 C42_26 172(5) . . ?
N40_26 C41_26 C42_26 169(5) . . ?
C41_26 C42_26 H42A_26 109.5 . . ?
C41_26 C42_26 H42B_26 109.5 . . ?
C41_26 C42_26 H42C_26 109.5 . . ?
C41_26 C42_26 H42D_26 109.5 . . ?
C41_26 C42_26 H42E_26 109.5 . . ?
C41_26 C42_26 H42F_26 109.5 . . ?
H42A_26 C42_26 H42B_26 109.5 . . ?
H42A_26 C42_26 H42C_26 109.5 . . ?
H42B_26 C42_26 H42C_26 109.5 . . ?
H42D_26 C42_26 H42E_26 109.5 . . ?
H42D_26 C42_26 H42F_26 109.5 . . ?
H42E_26 C42_26 H42F_26 109.5 . . ?
C55_27 O51_27 H51_27 109.5 . . ?
O51_27 C55_27 H55A_27 108.9 . . ?
O51_27 C55_27 H55B_27 108.9 . . ?
O51_27 C55_27 C56_27 113.3(11) . . ?
H55A_27 C55_27 H55B_27 107.7 . . ?
C56_27 C55_27 H55A_27 108.9 . . ?
C56_27 C55_27 H55B_27 108.9 . . ?
C55_27 C56_27 H56A_27 109.5 . . ?
C55_27 C56_27 H56B_27 109.5 . . ?
C55_27 C56_27 H56C_27 109.5 . . ?
H56A_27 C56_27 H56B_27 109.5 . . ?
H56A_27 C56_27 H56C_27 109.5 . . ?
H56B_27 C56_27 H56C_27 109.5 . . ?
N40_28 C41_28 C42_28 177(3) . . ?
C41_28 C42_28 H42A_28 109.5 . . ?
C41_28 C42_28 H42B_28 109.5 . . ?
C41_28 C42_28 H42C_28 109.5 . . ?
H42A_28 C42_28 H42B_28 109.5 . . ?
H42A_28 C42_28 H42C_28 109.5 . . ?
H42B_28 C42_28 H42C_28 109.5 . . ?
N40_21 C41_21 C42_21 164(3) . . ?
C41_21 C42_21 H42A_21 109.5 . . ?
C41_21 C42_21 H42B_21 109.5 . . ?
C41_21 C42_21 H42C_21 109.5 . . ?
H42A_21 C42_21 H42B_21 109.5 . . ?
H42A_21 C42_21 H42C_21 109.5 . . ?
H42B_21 C42_21 H42C_21 109.5 . . ?

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_1 O2_1 C1_1 C4_1 -4.7(8) . . . . ?
Mn1_1 O4_1 C7_1 C10_1 4.0(9) . . . . ?
Mn1_1 O6_1 C2_1 C4_1 -3.8(9) . . . . ?
Mn1_1 O8_1 C8_1 C10_1 3.5(8) . . . . ?
Mn1_1 O10_1 C3_1 C4_1 -3.6(9) . . . . ?
Mn1_1 O12_1 C9_1 C10_1 3.9(9) . . . . ?
Mo1_1 O2_1 C1_1 C4_1 116.8(6) . . . . ?
Mo1_1 O12_1 C9_1 C10_1 128.1(6) . . . . ?
Mo2_1 O2_1 C1_1 C4_1 -125.0(6) . . . . ?
Mo2_1 O4_1 C7_1 C10_1 -121.0(6) . . . . ?
Mo3_1 O4_1 C7_1 C10_1 127.0(6) . . . . ?
Mo3_1 O6_1 C2_1 C4_1 121.0(6) . . . . ?
Mo4_1 O6_1 C2_1 C4_1 -127.4(6) . . . . ?
Mo4_1 O8_1 C8_1 C10_1 -119.7(6) . . . . ?
Mo5_1 O8_1 C8_1 C10_1 123.0(6) . . . . ?
Mo5_1 O10_1 C3_1 C4_1 122.0(6) . . . . ?
Mo6_1 O10_1 C3_1 C4_1 -126.9(6) . . . . ?
Mo6_1 O12_1 C9_1 C10_1 -121.6(6) . . . . ?
O2_1 C1_1 C4_1 C2_1 67.2(9) . . . . ?
O2_1 C1_1 C4_1 C3_1 -59.8(9) . . . . ?
O2_1 C1_1 C4_1 N1_1 -178.7(6) . . . . ?
O4_1 C7_1 C10_1 C8_1 -68.6(9) . . . . ?
O4_1 C7_1 C10_1 C9_1 60.7(9) . . . . ?
O4_1 C7_1 C10_1 N5_1 175.6(7) . . . . ?
O6_1 C2_1 C4_1 C1_1 -63.4(9) . . . . ?
O6_1 C2_1 C4_1 C3_1 64.8(9) . . . . ?
O6_1 C2_1 C4_1 N1_1 -179.4(7) . . . . ?
O8_1 C8_1 C10_1 C7_1 61.8(9) . . . . ?
O8_1 C8_1 C10_1 C9_1 -66.1(9) . . . . ?
O8_1 C8_1 C10_1 N5_1 175.4(6) . . . . ?
O10_1 C3_1 C4_1 C1_1 67.1(9) . . . . ?
O10_1 C3_1 C4_1 C2_1 -60.8(9) . . . . ?
O10_1 C3_1 C4_1 N1_1 -174.2(7) . . . . ?
O12_1 C9_1 C10_1 C7_1 -65.3(9) . . . . ?
O12_1 C9_1 C10_1 C8_1 63.1(9) . . . . ?
O12_1 C9_1 C10_1 N5_1 -178.2(7) . . . . ?
C1_1 C4_1 N1_1 C5_1 62.4(11) . . . . ?
C2_1 C4_1 N1_1 C5_1 -178.0(8) . . . . ?
C3_1 C4_1 N1_1 C5_1 -60.0(11) . . . . ?
C5_1 C6_1 N2_1 N3_1 61.1(11) . . . . ?
C6_1 C5_1 N1_1 C4_1 179.8(8) . . . . ?
C7_1 C10_1 N5_1 C11_1 -176.2(8) . . . . ?
C8_1 C10_1 N5_1 C11_1 64.5(10) . . . . ?
C9_1 C10_1 N5_1 C11_1 -58.3(11) . . . . ?
C11_1 C12_1 N6_1 N7_1 56.2(12) . . . . ?
C12_1 C11_1 N5_1 C10_1 174.1(8) . . . . ?
C12_1 N6_1 N7_1 N8_1 178(100) . . . . ?
N1_1 C5_1 C6_1 N2_1 -176.1(8) . . . . ?
N5_1 C11_1 C12_1 N6_1 168.9(9) . . . . ?
O25_1 C5_1 C6_1 N2_1 5.2(14) . . . . ?
O25_1 C5_1 N1_1 C4_1 -1.6(15) . . . . ?
O26_1 C11_1 C12_1 N6_1 -11.6(14) . . . . ?
O26_1 C11_1 N5_1 C10_1 -5.4(15) . . . . ?
Mn1_2 O2_2 C1_2 C4_2 2.2(9) . . . . ?
Mn1_2 O4_2 C7_2 C10_2 -0.9(8) . . . . ?
Mn1_2 O6_2 C2_2 C4_2 1.5(9) . . . . ?
Mn1_2 O8_2 C8_2 C10_2 -1.7(8) . . . . ?
Mn1_2 O10_2 C3_2 C4_2 1.9(9) . . . . ?
Mn1_2 O12_2 C9_2 C10_2 -0.9(9) . . . . ?
Mo1_2 O2_2 C1_2 C4_2 124.0(6) . . . . ?
Mo1_2 O12_2 C9_2 C10_2 122.5(6) . . . . ?
Mo2_2 O2_2 C1_2 C4_2 -123.5(6) . . . . ?
Mo2_2 O4_2 C7_2 C10_2 -122.3(6) . . . . ?
Mo3_2 O4_2 C7_2 C10_2 121.5(6) . . . . ?
Mo3_2 O6_2 C2_2 C4_2 125.4(6) . . . . ?
Mo4_2 O6_2 C2_2 C4_2 -121.8(7) . . . . ?
Mo4_2 O8_2 C8_2 C10_2 -124.4(6) . . . . ?
Mo5_2 O8_2 C8_2 C10_2 122.7(6) . . . . ?
Mo5_2 O10_2 C3_2 C4_2 125.0(6) . . . . ?
Mo6_2 O10_2 C3_2 C4_2 -120.5(6) . . . . ?
Mo6_2 O12_2 C9_2 C10_2 -125.0(6) . . . . ?
O2_2 C1_2 C4_2 C2_2 62.5(9) . . . . ?
O2_2 C1_2 C4_2 C3_2 -65.1(9) . . . . ?
O2_2 C1_2 C4_2 N1_2 176.6(6) . . . . ?
O4_2 C7_2 C10_2 C8_2 -63.6(9) . . . . ?
O4_2 C7_2 C10_2 C9_2 64.2(9) . . . . ?
O4_2 C7_2 C10_2 N5_2 -179.5(6) . . . . ?
O6_2 C2_2 C4_2 C1_2 -64.8(9) . . . . ?
O6_2 C2_2 C4_2 C3_2 63.9(9) . . . . ?
O6_2 C2_2 C4_2 N1_2 179.4(7) . . . . ?
O8_2 C8_2 C10_2 C7_2 66.4(8) . . . . ?
O8_2 C8_2 C10_2 C9_2 -62.4(9) . . . . ?
O8_2 C8_2 C10_2 N5_2 179.1(6) . . . . ?
O10_2 C3_2 C4_2 C1_2 61.8(9) . . . . ?
O10_2 C3_2 C4_2 C2_2 -65.2(9) . . . . ?
O10_2 C3_2 C4_2 N1_2 -179.5(7) . . . . ?
O12_2 C9_2 C10_2 C7_2 -64.1(9) . . . . ?
O12_2 C9_2 C10_2 C8_2 63.9(9) . . . . ?
O12_2 C9_2 C10_2 N5_2 -177.5(6) . . . . ?
C1_2 C4_2 N1_2 C5_2 61.5(11) . . . . ?
C2_2 C4_2 N1_2 C5_2 179.6(9) . . . . ?
C3_2 C4_2 N1_2 C5_2 -61.3(11) . . . . ?
C5_2 C6_2 N2_2 N3_2 56(3) . . . . ?
C5_2 C6_2 N2_2 N3_2 63.0(18) . . . . ?
C6_2 C5_2 N1_2 C4_2 176.1(9) . . . . ?
C6_2 N2_2 N3_2 N4_2 -170(10) . . . . ?
C7_2 C10_2 N5_2 C11_2 178.1(8) . . . . ?
C8_2 C10_2 N5_2 C11_2 59.3(10) . . . . ?
C9_2 C10_2 N5_2 C11_2 -61.7(10) . . . . ?
C11_2 C12_2 N6_2 N7_2 62.1(11) . . . . ?
C12_2 C11_2 N5_2 C10_2 174.3(8) . . . . ?
N1_2 C5_2 C6_2 N2_2 165.3(13) . . . . ?
N1_2 C5_2 C6_2 N2_2 -179.5(11) . . . . ?
N5_2 C11_2 C12_2 N6_2 176.9(8) . . . . ?
O25_2 C5_2 C6_2 N2_2 -15.7(18) . . . . ?
O25_2 C5_2 C6_2 N2_2 -0.6(17) . . . . ?
O25_2 C5_2 N1_2 C4_2 -2.7(16) . . . . ?
O26_2 C11_2 C12_2 N6_2 -3.2(13) . . . . ?
O26_2 C11_2 N5_2 C10_2 -5.6(14) . . . . ?
Mn1_3 O2_3 C1_3 C4_3 1.3(8) . . . . ?
Mn1_3 O4_3 C7_3 C10_3 0.3(9) . . . . ?
Mn1_3 O6_3 C2_3 C4_3 1.0(11) . . . . ?
Mn1_3 O8_3 C8_3 C10_3 0.1(9) . . . . ?
Mn1_3 O10_3 C3_3 C4_3 0.8(10) . . . . ?
Mn1_3 O11_3 C9_3 C10_3 0.7(9) . . . . ?
Mo1_3 O2_3 C1_3 C4_3 -119.5(6) . . . . ?
Mo1_3 O11_3 C9_3 C10_3 -123.9(6) . . . . ?
Mo2_3 O2_3 C1_3 C4_3 120.4(6) . . . . ?
Mo2_3 O4_3 C7_3 C10_3 126.5(6) . . . . ?
Mo3_3 O4_3 C7_3 C10_3 -123.9(6) . . . . ?
Mo3_3 O6_3 C2_3 C4_3 -123.7(7) . . . . ?
Mo4_3 O6_3 C2_3 C4_3 127.3(7) . . . . ?
Mo4_3 O8_3 C8_3 C10_3 119.4(7) . . . . ?
Mo5_3 O8_3 C8_3 C10_3 -120.4(7) . . . . ?
Mo5_3 O10_3 C3_3 C4_3 -123.4(7) . . . . ?
Mo6_3 O10_3 C3_3 C4_3 125.1(7) . . . . ?
Mo6_3 O11_3 C9_3 C10_3 125.0(6) . . . . ?
O2_3 C1_3 C4_3 C2_3 -64.4(9) . . . . ?
O2_3 C1_3 C4_3 C3_3 63.1(9) . . . . ?
O2_3 C1_3 C4_3 N1_3 177.4(6) . . . . ?
O4_3 C7_3 C10_3 C8_3 64.6(9) . . . . ?
O4_3 C7_3 C10_3 C9_3 -62.8(9) . . . . ?
O4_3 C7_3 C10_3 N5_3 -175.8(7) . . . . ?
O6_3 C2_3 C4_3 C1_3 65.3(10) . . . . ?
O6_3 C2_3 C4_3 C3_3 -63.3(10) . . . . ?
O6_3 C2_3 C4_3 N1_3 -176.9(8) . . . . ?
O8_3 C8_3 C10_3 C7_3 -63.2(9) . . . . ?
O8_3 C8_3 C10_3 C9_3 63.6(9) . . . . ?
O8_3 C8_3 C10_3 N5_3 177.8(7) . . . . ?
O10_3 C3_3 C4_3 C1_3 -67.0(9) . . . . ?
O10_3 C3_3 C4_3 C2_3 62.2(10) . . . . ?
O10_3 C3_3 C4_3 N1_3 177.5(7) . . . . ?
O11_3 C9_3 C10_3 C7_3 62.4(9) . . . . ?
O11_3 C9_3 C10_3 C8_3 -66.0(9) . . . . ?
O11_3 C9_3 C10_3 N5_3 177.3(7) . . . . ?
C1_3 C4_3 N1_3 C5_3 70.9(10) . . . . ?
C2_3 C4_3 N1_3 C5_3 -51.5(12) . . . . ?
C3_3 C4_3 N1_3 C5_3 -169.3(8) . . . . ?
C5_3 C6_3 N2_3 N3_3 64.6(12) . . . . ?
C6_3 C5_3 N1_3 C4_3 176.1(8) . . . . ?
C7_3 C10_3 N5_3 C11_3 -55.6(11) . . . . ?
C8_3 C10_3 N5_3 C11_3 67.5(10) . . . . ?
C9_3 C10_3 N5_3 C11_3 -173.1(8) . . . . ?
C11_3 C12_3 N6_3 N7_3 59.8(12) . . . . ?
C12_3 C11_3 N5_3 C10_3 174.9(8) . . . . ?
N1_3 C5_3 C6_3 N2_3 166.3(8) . . . . ?
N5_3 C11_3 C12_3 N6_3 169.6(8) . . . . ?
O25_3 C5_3 C6_3 N2_3 -16.4(14) . . . . ?
O25_3 C5_3 N1_3 C4_3 -1.0(16) . . . . ?
O26_3 C11_3 C12_3 N6_3 -12.6(13) . . . . ?
O26_3 C11_3 N5_3 C10_3 -2.8(15) . . . . ?
Mn1_4 O2_4 C1_4 C4_4 -0.4(9) . . . . ?
Mn1_4 O4_4 C7_4 C10_4 0.2(9) . . . . ?
Mn1_4 O6_4 C2_4 C4_4 -0.7(9) . . . . ?
Mn1_4 O8_4 C8_4 C10_4 0.7(9) . . . . ?
Mn1_4 O10_4 C3_4 C4_4 0.1(9) . . . . ?
Mn1_4 O12_4 C9_4 C10_4 -0.7(9) . . . . ?
Mo1_4 O2_4 C1_4 C4_4 -125.5(6) . . . . ?
Mo1_4 O12_4 C9_4 C10_4 -121.4(6) . . . . ?
Mo2_4 O2_4 C1_4 C4_4 124.7(6) . . . . ?
Mo2_4 O4_4 C7_4 C10_4 123.6(6) . . . . ?
Mo3_4 O4_4 C7_4 C10_4 -123.2(6) . . . . ?
Mo3_4 O6_4 C2_4 C4_4 -121.7(6) . . . . ?
Mo4_4 O6_4 C2_4 C4_4 121.2(6) . . . . ?
Mo4_4 O8_4 C8_4 C10_4 124.8(6) . . . . ?
Mo5_4 O8_4 C8_4 C10_4 -125.2(6) . . . . ?
Mo5_4 O10_4 C3_4 C4_4 -123.7(6) . . . . ?
Mo6_4 O10_4 C3_4 C4_4 123.5(6) . . . . ?
Mo6_4 O12_4 C9_4 C10_4 121.5(6) . . . . ?
O2_4 C1_4 C4_4 C2_4 -64.1(9) . . . . ?
O2_4 C1_4 C4_4 C3_4 64.2(9) . . . . ?
O2_4 C1_4 C4_4 N1_4 177.7(6) . . . . ?
O4_4 C7_4 C10_4 C8_4 62.3(9) . . . . ?
O4_4 C7_4 C10_4 C9_4 -65.7(9) . . . . ?
O4_4 C7_4 C10_4 N5_4 -178.5(7) . . . . ?
O6_4 C2_4 C4_4 C1_4 63.4(9) . . . . ?
O6_4 C2_4 C4_4 C3_4 -64.0(9) . . . . ?
O6_4 C2_4 C4_4 N1_4 -177.9(7) . . . . ?
O8_4 C8_4 C10_4 C7_4 -63.3(9) . . . . ?
O8_4 C8_4 C10_4 C9_4 64.9(9) . . . . ?
O8_4 C8_4 C10_4 N5_4 177.9(7) . . . . ?
O10_4 C3_4 C4_4 C1_4 -63.1(9) . . . . ?
O10_4 C3_4 C4_4 C2_4 65.0(9) . . . . ?
O10_4 C3_4 C4_4 N1_4 -179.3(7) . . . . ?
O12_4 C9_4 C10_4 C7_4 64.7(9) . . . . ?
O12_4 C9_4 C10_4 C8_4 -63.1(9) . . . . ?
O12_4 C9_4 C10_4 N5_4 -179.6(7) . . . . ?
C1_4 C4_4 N1_4 C5_4 55.4(11) . . . . ?
C2_4 C4_4 N1_4 C5_4 -66.3(11) . . . . ?
C3_4 C4_4 N1_4 C5_4 173.6(8) . . . . ?
C5_4 C6_4 N2_4 N3_4 65.0(13) . . . . ?
C6_4 C5_4 N1_4 C4_4 178.6(8) . . . . ?
C7_4 C10_4 N5_4 C11_4 -66.9(11) . . . . ?
C8_4 C10_4 N5_4 C11_4 54.5(12) . . . . ?
C9_4 C10_4 N5_4 C11_4 173.8(9) . . . . ?
C11_4 C12_4 N6_4 N7_4 64.6(12) . . . . ?
C12_4 C11_4 N5_4 C10_4 176.8(9) . . . . ?
N1_4 C5_4 C6_4 N2_4 173.2(9) . . . . ?
N5_4 C11_4 C12_4 N6_4 173.0(9) . . . . ?
O25_4 C5_4 C6_4 N2_4 -6.7(15) . . . . ?
O25_4 C5_4 N1_4 C4_4 -1.6(16) . . . . ?
O26_4 C11_4 C12_4 N6_4 -8.1(15) . . . . ?
O26_4 C11_4 N5_4 C10_4 -2.1(16) . . . . ?
N20_5 C21_5 C22_5 C23_5 -163.7(9) . . . . ?
N20_5 C25_5 C26_5 C27_5 176.6(9) . . . . ?
N20_5 C29_5 C30_5 C31_5 -164.9(11) . . . . ?
N20_5 C33_5 C34_5 C35_5 155.1(9) . . . . ?
C21_5 N20_5 C25_5 C26_5 51.8(12) . . . . ?
C21_5 N20_5 C29_5 C30_5 67.1(14) . . . . ?
C21_5 N20_5 C33_5 C34_5 -48.4(12) . . . . ?
C21_5 C22_5 C23_5 C24_5 73.1(13) . . . . ?
C25_5 N20_5 C21_5 C22_5 70.2(11) . . . . ?
C25_5 N20_5 C29_5 C30_5 -173.5(11) . . . . ?
C25_5 N20_5 C33_5 C34_5 -172.5(8) . . . . ?
C25_5 C26_5 C27_5 C28_5 -171.8(11) . . . . ?
C29_5 N20_5 C21_5 C22_5 -176.5(9) . . . . ?
C29_5 N20_5 C25_5 C26_5 -65.0(11) . . . . ?
C29_5 N20_5 C33_5 C34_5 76.0(11) . . . . ?
C29_5 C30_5 C31_5 C32_5 -178.8(13) . . . . ?
C33_5 N20_5 C21_5 C22_5 -50.1(12) . . . . ?
C33_5 N20_5 C25_5 C26_5 176.8(9) . . . . ?
C33_5 N20_5 C29_5 C30_5 -60.3(13) . . . . ?
C33_5 C34_5 C35_5 C36_5 175.6(10) . . . . ?
N20_6 C21_6 C22_6 C23_6 166.2(11) . . . . ?
N20_6 C25_6 C26_6 C27_6 -169.9(9) . . . . ?
N20_6 C29_6 C30_6 C31_6 -173.2(19) . . . . ?
N20_6 C29_6 C30_6 C31_6 -179(3) . . . . ?
N20_6 C33_6 C34_6 C35_6 -178.9(14) . . . . ?
C21_6 N20_6 C25_6 C26_6 -75.8(14) . . . . ?
C21_6 N20_6 C29_6 C30_6 -178.6(15) . . . . ?
C21_6 N20_6 C29_6 C30_6 -169(4) . . . . ?
C21_6 N20_6 C33_6 C34_6 71.9(16) . . . . ?
C21_6 C22_6 C23_6 C24_6 -174.9(12) . . . . ?
C25_6 N20_6 C21_6 C22_6 71.3(16) . . . . ?
C25_6 N20_6 C29_6 C30_6 55.6(17) . . . . ?
C25_6 N20_6 C29_6 C30_6 65(4) . . . . ?
C25_6 N20_6 C33_6 C34_6 -168.9(14) . . . . ?
C25_6 C26_6 C27_6 C28_6 -175.5(9) . . . . ?
C29_6 N20_6 C21_6 C22_6 -53.3(17) . . . . ?
C29_6 N20_6 C25_6 C26_6 48.0(14) . . . . ?
C29_6 N20_6 C33_6 C34_6 -49.5(18) . . . . ?
C29_6 C30_6 C31_6 C32_6 178(5) . . . . ?
C29_6 C30_6 C31_6 C32_6 -70(3) . . . . ?
C33_6 N20_6 C21_6 C22_6 -177.1(12) . . . . ?
C33_6 N20_6 C25_6 C26_6 169.1(10) . . . . ?
C33_6 N20_6 C29_6 C30_6 -58.3(18) . . . . ?
C33_6 N20_6 C29_6 C30_6 -49(5) . . . . ?
C33_6 C34_6 C35_6 C36_6 -178.2(17) . . . . ?
N20_7 C21_7 C22_7 C23_7 -168.6(8) . . . . ?
N20_7 C25_7 C26_7 C27_7 170.3(9) . . . . ?
N20_7 C29_7 C30_7 C31_7 167.5(9) . . . . ?
N20_7 C33_7 C34_7 C35_7 -168.6(8) . . . . ?
C21_7 N20_7 C25_7 C26_7 -61.9(10) . . . . ?
C21_7 N20_7 C29_7 C30_7 177.6(9) . . . . ?
C21_7 N20_7 C33_7 C34_7 72.9(9) . . . . ?
C21_7 C22_7 C23_7 C24_7 -175.4(9) . . . . ?
C25_7 N20_7 C21_7 C22_7 -45.3(11) . . . . ?
C25_7 N20_7 C29_7 C30_7 56.6(11) . . . . ?
C25_7 N20_7 C33_7 C34_7 -166.5(8) . . . . ?
C25_7 C26_7 C27_7 C28_7 173.4(19) . . . . ?
C25_7 C26_7 C27_7 C28_7 -168(5) . . . . ?
C29_7 N20_7 C21_7 C22_7 -165.5(8) . . . . ?
C29_7 N20_7 C25_7 C26_7 57.9(10) . . . . ?
C29_7 N20_7 C33_7 C34_7 -47.0(10) . . . . ?
C29_7 C30_7 C31_7 C32_7 172.3(10) . . . . ?
C33_7 N20_7 C21_7 C22_7 73.4(10) . . . . ?
C33_7 N20_7 C25_7 C26_7 178.2(8) . . . . ?
C33_7 N20_7 C29_7 C30_7 -61.9(10) . . . . ?
C33_7 C34_7 C35_7 C36_7 177.4(10) . . . . ?
N20_8 C21_8 C22_8 C23_8 172.4(9) . . . . ?
N20_8 C25_8 C26_8 C27_8 -172.7(12) . . . . ?
N20_8 C29_8 C30_8 C31_8 -173.8(9) . . . . ?
N20_8 C33_8 C34_8 C35_8 167.2(8) . . . . ?
C21_8 N20_8 C25_8 C26_8 58.9(12) . . . . ?
C21_8 N20_8 C29_8 C30_8 179.8(8) . . . . ?
C21_8 N20_8 C33_8 C34_8 -71.0(11) . . . . ?
C21_8 C22_8 C23_8 C24_8 -173.6(10) . . . . ?
C25_8 N20_8 C21_8 C22_8 52.8(11) . . . . ?
C25_8 N20_8 C29_8 C30_8 -59.6(10) . . . . ?
C25_8 N20_8 C33_8 C34_8 167.9(9) . . . . ?
C25_8 C26_8 C27_8 C28_8 -178.2(17) . . . . ?
C29_8 N20_8 C21_8 C22_8 173.2(8) . . . . ?
C29_8 N20_8 C25_8 C26_8 -59.9(12) . . . . ?
C29_8 N20_8 C33_8 C34_8 47.5(11) . . . . ?
C29_8 C30_8 C31_8 C32_8 176.3(11) . . . . ?
C33_8 N20_8 C21_8 C22_8 -66.8(10) . . . . ?
C33_8 N20_8 C25_8 C26_8 179.9(10) . . . . ?
C33_8 N20_8 C29_8 C30_8 59.4(10) . . . . ?
C33_8 C34_8 C35_8 C36_8 167.0(10) . . . . ?
N20_9 C21_9 C22_9 C23_9 -178.0(14) . . . . ?
N20_9 C25_9 C26_9 C27_9 178(4) . . . . ?
N20_9 C25_9 C26_9 C27_9 171(2) . . . . ?
N20_9 C29_9 C30_9 C31_9 175.6(13) . . . . ?
N20_9 C33_9 C34_9 C35_9 -160.6(12) . . . . ?
C21_9 N20_9 C25_9 C26_9 62(3) . . . . ?
C21_9 N20_9 C25_9 C26_9 43(5) . . . . ?
C21_9 N20_9 C29_9 C30_9 175.0(12) . . . . ?
C21_9 N20_9 C33_9 C34_9 -56.5(16) . . . . ?
C21_9 C22_9 C23_9 C24_9 -179(3) . . . . ?
C21_9 C22_9 C23_9 C24_9 172(3) . . . . ?
C25_9 N20_9 C21_9 C22_9 56.0(15) . . . . ?
C25_9 N20_9 C21_9 C22_9 60(3) . . . . ?
C25_9 N20_9 C29_9 C30_9 -49(2) . . . . ?
C25_9 N20_9 C29_9 C30_9 -72.4(19) . . . . ?
C25_9 N20_9 C33_9 C34_9 166(3) . . . . ?
C25_9 N20_9 C33_9 C34_9 -166.8(18) . . . . ?
C25_9 C26_9 C27_9 C28_9 175(4) . . . . ?
C25_9 C26_9 C27_9 C28_9 -175(3) . . . . ?
C29_9 N20_9 C21_9 C22_9 178.6(12) . . . . ?
C29_9 N20_9 C25_9 C26_9 -79(4) . . . . ?
C29_9 N20_9 C25_9 C26_9 -54(3) . . . . ?
C29_9 N20_9 C33_9 C34_9 61.9(16) . . . . ?
C29_9 C30_9 C31_9 C32_9 -176.7(16) . . . . ?
C33_9 N20_9 C21_9 C22_9 -60.6(15) . . . . ?
C33_9 N20_9 C25_9 C26_9 177(2) . . . . ?
C33_9 N20_9 C25_9 C26_9 167(3) . . . . ?
C33_9 N20_9 C29_9 C30_9 55.7(15) . . . . ?
C33_9 C34_9 C35_9 C36_9 66(2) . . . . ?
N20_10 C21_10 C22_10 C23_10 166.1(11) . . . . ?
N20_10 C25_10 C26_10 C27_10 -173(2) . . . . ?
N20_10 C25_10 C26_10 C27_10 -163.4(17) . . . . ?
N20_10 C29_10 C30_10 C31_10 -170.5(9) . . . . ?
N20_10 C33_10 C34_10 C35_10 166.6(10) . . . . ?
C21_10 N20_10 C25_10 C26_10 -48(2) . . . . ?
C21_10 N20_10 C25_10 C26_10 -39(2) . . . . ?
C21_10 N20_10 C29_10 C30_10 -166.1(9) . . . . ?
C21_10 N20_10 C33_10 C34_10 56.8(12) . . . . ?
C21_10 C22_10 C23_10 C24_10 -179.3(15) . . . . ?
C25_10 N20_10 C21_10 C22_10 -62.0(11) . . . . ?
C25_10 N20_10 C29_10 C30_10 74.1(11) . . . . ?
C25_10 N20_10 C33_10 C34_10 178.1(10) . . . . ?
C25_10 C26_10 C27_10 C28_10 180(3) . . . . ?
C25_10 C26_10 C27_10 C28_10 -166(2) . . . . ?
C29_10 N20_10 C21_10 C22_10 179.2(9) . . . . ?
C29_10 N20_10 C25_10 C26_10 79(2) . . . . ?
C29_10 N20_10 C25_10 C26_10 69(2) . . . . ?
C29_10 N20_10 C33_10 C34_10 -62.1(12) . . . . ?
C29_10 C30_10 C31_10 C32_10 -178.8(12) . . . . ?
C33_10 N20_10 C21_10 C22_10 57.8(11) . . . . ?
C33_10 N20_10 C25_10 C26_10 -169.5(18) . . . . ?
C33_10 N20_10 C25_10 C26_10 -160(2) . . . . ?
C33_10 N20_10 C29_10 C30_10 -45.3(12) . . . . ?
C33_10 C34_10 C35_10 C36_10 178.1(11) . . . . ?
N20_11 C21_11 C22_11 C23_11 -119(9) . . . . ?
N20_11 C21_11 C22_11 C23_11 -179(2) . . . . ?
N20_11 C25_11 C26_11 C27_11 -179.8(13) . . . . ?
N20_11 C29_11 C30_11 C31_11 -146(4) . . . . ?
N20_11 C29_11 C30_11 C31_11 157(4) . . . . ?
N20_11 C33_11 C34_11 C35_11 161.8(15) . . . . ?
C21_11 N20_11 C25_11 C26_11 -41(3) . . . . ?
C21_11 N20_11 C25_11 C26_11 -74(2) . . . . ?
C21_11 N20_11 C33_11 C34_11 -51.9(19) . . . . ?
C21_11 N20_11 C33_11 C34_11 -90(2) . . . . ?
C21_11 C22_11 C23_11 C24_11 -170(6) . . . . ?
C21_11 C22_11 C23_11 C24_11 -84(3) . . . . ?
C25_11 N20_11 C21_11 C22_11 159(8) . . . . ?
C25_11 N20_11 C21_11 C22_11 -159(2) . . . . ?
C25_11 N20_11 C29_11 C30_11 42(5) . . . . ?
C25_11 N20_11 C29_11 C30_11 59(4) . . . . ?
C25_11 N20_11 C33_11 C34_11 57.2(18) . . . . ?
C25_11 C26_11 C27_11 C28_11 179.2(18) . . . . ?
C29_11 N20_11 C25_11 C26_11 57(2) . . . . ?
C29_11 N20_11 C25_11 C26_11 50(2) . . . . ?
C29_11 N20_11 C33_11 C34_11 -170(2) . . . . ?
C29_11 N20_11 C33_11 C34_11 173.1(19) . . . . ?
C29_11 C30_11 C31_11 C32_11 153(4) . . . . ?
C29_11 C30_11 C31_11 C32_11 -178(4) . . . . ?
C33_11 N20_11 C21_11 C22_11 -45(3) . . . . ?
C33_11 N20_11 C21_11 C22_11 -60(10) . . . . ?
C33_11 N20_11 C25_11 C26_11 176.2(14) . . . . ?
C33_11 N20_11 C29_11 C30_11 -76(5) . . . . ?
C33_11 N20_11 C29_11 C30_11 -68(3) . . . . ?
C33_11 C34_11 C35_11 C36_11 -178.8(18) . . . . ?
N20_12 C21_12 C22_12 C23_12 -162.2(11) . . . . ?
N20_12 C25_12 C26_12 C27_12 167.3(9) . . . . ?
N20_12 C29_12 C30_12 C31_12 178.6(11) . . . . ?
N20_12 C33_12 C34_12 C35_12 176.7(11) . . . . ?
C21_12 N20_12 C25_12 C26_12 78.5(12) . . . . ?
C21_12 N20_12 C29_12 C30_12 175.0(11) . . . . ?
C21_12 N20_12 C33_12 C34_12 -64.7(13) . . . . ?
C21_12 C22_12 C23_12 C24_12 174.6(14) . . . . ?
C25_12 N20_12 C21_12 C22_12 -65.0(15) . . . . ?
C25_12 N20_12 C29_12 C30_12 -59.5(14) . . . . ?
C25_12 N20_12 C33_12 C34_12 177.0(10) . . . . ?
C25_12 C26_12 C27_12 C28_12 174.6(9) . . . . ?
C29_12 N20_12 C21_12 C22_12 61.3(15) . . . . ?
C29_12 N20_12 C25_12 C26_12 -44.4(13) . . . . ?
C29_12 N20_12 C33_12 C34_12 53.0(13) . . . . ?
C29_12 C30_12 C31_12 C32_12 172.0(15) . . . . ?
C33_12 N20_12 C21_12 C22_12 -177.1(12) . . . . ?
C33_12 N20_12 C25_12 C26_12 -168.0(9) . . . . ?
C33_12 N20_12 C29_12 C30_12 58.5(14) . . . . ?
C33_12 C34_12 C35_12 C36_12 -179.2(13) . . . . ?
N20_13 C21_13 C22_13 C23_13 -171.5(11) . . . . ?
N20_13 C25_13 C26_13 C27_13 -163.7(9) . . . . ?
N20_13 C29_13 C30_13 C31_13 167.4(9) . . . . ?
N20_13 C33_13 C34_13 C35_13 163.4(9) . . . . ?
C21_13 N20_13 C25_13 C26_13 171.2(9) . . . . ?
C21_13 N20_13 C29_13 C30_13 -69.2(11) . . . . ?
C21_13 N20_13 C33_13 C34_13 -61.9(11) . . . . ?
C21_13 C22_13 C23_13 C24_13 -165.1(13) . . . . ?
C25_13 N20_13 C21_13 C22_13 74.4(12) . . . . ?
C25_13 N20_13 C29_13 C30_13 49.8(12) . . . . ?
C25_13 N20_13 C33_13 C34_13 178.8(9) . . . . ?
C25_13 C26_13 C27_13 C28_13 74.2(14) . . . . ?
C29_13 N20_13 C21_13 C22_13 -164.4(9) . . . . ?
C29_13 N20_13 C25_13 C26_13 52.9(12) . . . . ?
C29_13 N20_13 C33_13 C34_13 56.9(11) . . . . ?
C29_13 C30_13 C31_13 C32_13 170.6(12) . . . . ?
C33_13 N20_13 C21_13 C22_13 -44.6(12) . . . . ?
C33_13 N20_13 C25_13 C26_13 -67.3(11) . . . . ?
C33_13 N20_13 C29_13 C30_13 169.3(9) . . . . ?
C33_13 C34_13 C35_13 C36_13 170.0(13) . . . . ?
N20_14 C21_14 C22_14 C23_14 179.3(10) . . . . ?
N20_14 C25_14 C26_14 C27_14 -162.0(9) . . . . ?
N20_14 C29_14 C30_14 C31_14 -168.6(9) . . . . ?
N20_14 C33_14 C34_14 C35_14 171.2(9) . . . . ?
C21_14 N20_14 C25_14 C26_14 60.3(11) . . . . ?
C21_14 N20_14 C29_14 C30_14 66.0(11) . . . . ?
C21_14 N20_14 C33_14 C34_14 -172.9(9) . . . . ?
C21_14 C22_14 C23_14 C24_14 -74.4(18) . . . . ?
C25_14 N20_14 C21_14 C22_14 48.7(12) . . . . ?
C25_14 N20_14 C29_14 C30_14 -172.0(9) . . . . ?
C25_14 N20_14 C33_14 C34_14 65.5(11) . . . . ?
C25_14 C26_14 C27_14 C28_14 -175.2(12) . . . . ?
C29_14 N20_14 C21_14 C22_14 169.2(10) . . . . ?
C29_14 N20_14 C25_14 C26_14 -59.5(12) . . . . ?
C29_14 N20_14 C33_14 C34_14 -54.4(11) . . . . ?
C29_14 C30_14 C31_14 C32_14 179.1(10) . . . . ?
C33_14 N20_14 C21_14 C22_14 -70.8(12) . . . . ?
C33_14 N20_14 C25_14 C26_14 179.9(9) . . . . ?
C33_14 N20_14 C29_14 C30_14 -52.7(11) . . . . ?
C33_14 C34_14 C35_14 C36_14 -65.4(14) . . . . ?
N20_15 C21_15 C22_15 C23_15 -168.3(18) . . . . ?
N20_15 C25_15 C26_15 C27_15 173.6(15) . . . . ?
N20_15 C29_15 C30_15 C31_15 169.1(17) . . . . ?
N20_15 C33_15 C34_15 C35_15 -79(3) . . . . ?
C21_15 N20_15 C25_15 C26_15 168.9(17) . . . . ?
C21_15 N20_15 C29_15 C30_15 52(2) . . . . ?
C21_15 N20_15 C33_15 C34_15 46(2) . . . . ?
C21_15 N20_15 C33_15 C34_15 170(6) . . . . ?
C21_15 C22_15 C23_15 C24_15 82(3) . . . . ?
C25_15 N20_15 C21_15 C22_15 -78(2) . . . . ?
C25_15 N20_15 C29_15 C30_15 179.8(19) . . . . ?
C25_15 N20_15 C33_15 C34_15 -71(2) . . . . ?
C25_15 N20_15 C33_15 C34_15 53(6) . . . . ?
C25_15 C26_15 C27_15 C28_15 166.4(16) . . . . ?
C29_15 N20_15 C21_15 C22_15 51(2) . . . . ?
C29_15 N20_15 C25_15 C26_15 42(3) . . . . ?
C29_15 N20_15 C33_15 C34_15 -65(6) . . . . ?
C29_15 N20_15 C33_15 C34_15 170.8(19) . . . . ?
C29_15 C30_15 C31_15 C32_15 179.4(18) . . . . ?
C33_15 N20_15 C21_15 C22_15 174.9(19) . . . . ?
C33_15 N20_15 C25_15 C26_15 -72(2) . . . . ?
C33_15 N20_15 C29_15 C30_15 -75(2) . . . . ?
N20_16 C21_16 C22_16 C23_16 -171.1(14) . . . . ?
N20_16 C25_16 C26_16 C27_16 170(2) . . . . ?
N20_16 C25_16 C26_16 C27_16 -160(2) . . . . ?
N20_16 C29_16 C30_16 C31_16 163.6(10) . . . . ?
N20_16 C33_16 C34_16 C35_16 -172.5(10) . . . . ?
C21_16 N20_16 C25_16 C26_16 54(2) . . . . ?
C21_16 N20_16 C25_16 C26_16 47(3) . . . . ?
C21_16 N20_16 C29_16 C30_16 66.5(13) . . . . ?
C21_16 N20_16 C33_16 C34_16 -172.4(10) . . . . ?
C21_16 C22_16 C23_16 C24_16 174.9(15) . . . . ?
C25_16 N20_16 C21_16 C22_16 54.8(15) . . . . ?
C25_16 N20_16 C29_16 C30_16 -171.2(11) . . . . ?
C25_16 N20_16 C33_16 C34_16 65.2(13) . . . . ?
C25_16 C26_16 C27_16 C28_16 58(4) . . . . ?
C25_16 C26_16 C27_16 C28_16 -61(5) . . . . ?
C29_16 N20_16 C21_16 C22_16 172.5(12) . . . . ?
C29_16 N20_16 C25_16 C26_16 -72(3) . . . . ?
C29_16 N20_16 C25_16 C26_16 -65(2) . . . . ?
C29_16 N20_16 C33_16 C34_16 -51.5(13) . . . . ?
C29_16 C30_16 C31_16 C32_16 -73.7(14) . . . . ?
C33_16 N20_16 C21_16 C22_16 -63.2(15) . . . . ?
C33_16 N20_16 C25_16 C26_16 173(2) . . . . ?
C33_16 N20_16 C25_16 C26_16 166(3) . . . . ?
C33_16 N20_16 C29_16 C30_16 -54.6(14) . . . . ?
C33_16 C34_16 C35_16 C36_16 -176.3(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
