# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1525924'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_audit_creation_date             2017-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C22 H20 Br4 Mn Mo6 N2 O26, 3(C16 H36 N), 2(C2 H3 N)'
_chemical_formula_sum            'C74 H134 Br4 Mn Mo6 N7 O26'
_chemical_formula_weight         2488.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   34.284(5)
_cell_length_b                   14.7645(18)
_cell_length_c                   24.392(4)
_cell_angle_alpha                90
_cell_angle_beta                 127.042(3)
_cell_angle_gamma                90
_cell_volume                     9855(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8062
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.749
_shelx_estimated_absorpt_T_min   0.629
_exptl_absorpt_coefficient_mu    2.555
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.848
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41881
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         3.008
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Xtalab p200'
_diffrn_detector                 PILT
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6393
_reflns_number_total             8679
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.181
_refine_diff_density_min         -2.594
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         8679
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+229.6790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, 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
2. Restrained distances
 N1-H1
 0.9 with sigma of 0.01
 C33-C34 = C33-C34' = C34-C35 = C34'-C35'
 1.54 with sigma of 0.01
 C12-C13 = C12-C13' = C13-C14 = C13'-C14' = C14-C15 = C14'-C15'
 1.54 with sigma of 0.01
 C28-C29 = C28-C29' = C29-C30 = C29'-C30' = C30-C31 = C30'-C31'
 1.54 with sigma of 0.01
 C29'-C31' = C29-C31
 2.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C34 \\sim C35 \\sim C34' \\sim C35': within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C13 \\sim C14 \\sim C15 \\sim C13' \\sim C14' \\sim C15': within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C29 \\sim C30 \\sim C31 \\sim C29' \\sim C30' \\sim C31': within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34') \\sim Ueq, Uanis(C35')
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C13')
\\sim Ueq, Uanis(C14') \\sim Ueq, Uanis(C15') \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C29')
\\sim Ueq, Uanis(C30') \\sim Ueq, Uanis(C31') \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H12C(0.5) H12D(0.5) C13(0.5) H13A(0.5)
 H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
 C13'(0.5) H13C(0.5) H13D(0.5) C14'(0.5) H14C(0.5) H14D(0.5) C15'(0.5)
 H15D(0.5) H15E(0.5) H15F(0.5) H22A(0.5) H22B(0.5) H22C(0.5) H22D(0.5) C23(0.5)
 H23A(0.5) H23B(0.5) H23C(0.5) C23'(0.5) H23D(0.5) H23E(0.5) H23F(0.5)
 H28A(0.5) H28B(0.5) H28C(0.5) H28D(0.5) C29(0.5) H29A(0.5) H29B(0.5) C30(0.5)
 H30A(0.5) H30B(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C29'(0.5) H29C(0.5)
 H29D(0.5) C30'(0.5) H30C(0.5) H30D(0.5) C31'(0.5) H31D(0.5) H31E(0.5)
 H31F(0.5) H33A(0.5) H33B(0.5) H33C(0.5) H33D(0.5) C34(0.5) H34A(0.5) H34B(0.5)
 C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C34'(0.5) H34C(0.5) H34D(0.5) C35'(0.5)
 H35D(0.5) H35E(0.5) H35F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C12(H12C,H12D),
 C13(H13A,H13B), C14(H14A,H14B), C13'(H13C,H13D), C14'(H14C,H14D), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C22(H22C,H22D), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
  C28(H28A,H28B), C28(H28C,H28D), C29(H29A,H29B), C30(H30A,H30B), C29'(H29C,
 H29D), C30'(H30C,H30D), C32(H32A,H32B), C33(H33A,H33B), C33(H33C,H33D),
 C34(H34A,H34B), C34'(H34C,H34D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C15'(H15D,H15E,H15F), C19(H19A,H19B,H19C), C23(H23A,H23B,
 H23C), C23'(H23D,H23E,H23F), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C),
 C31'(H31D,H31E,H31F), C35(H35A,H35B,H35C), C35'(H35D,H35E,H35F), C37(H37A,H37B,
 H37C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.26485(3) 0.71389(5) 0.87710(4) 0.0237(2) Uani 1 1 d . . . . .
Mn1 Mn 0.2500 0.7500 1.0000 0.0151(3) Uani 1 2 d S T P . .
Mo2 Mo 0.17636(2) 0.60441(5) 0.87098(3) 0.02079(19) Uani 1 1 d . . . . .
Mo3 Mo 0.16136(3) 0.64312(5) 0.99338(3) 0.02201(19) Uani 1 1 d . . . . .
Br1 Br 0.10027(6) 1.33211(9) 0.79228(8) 0.0771(4) Uani 1 1 d . . . . .
Br2 Br -0.05454(7) 1.10244(14) 0.59149(8) 0.1046(6) Uani 1 1 d . . . . .
O1 O 0.2243(2) 0.7390(4) 0.7920(3) 0.0340(15) Uani 1 1 d . . . . .
O O 0.0748(3) 0.9056(5) 0.8145(4) 0.060(2) Uani 1 1 d . . . . .
O2 O 0.3138(2) 0.6684(4) 0.8863(3) 0.0333(15) Uani 1 1 d . . . . .
O3 O 0.2375(2) 0.6050(4) 0.8846(3) 0.0223(12) Uani 1 1 d . . . . .
O4 O 0.20710(19) 0.7523(4) 0.8978(3) 0.0217(12) Uani 1 1 d . . . . .
O5 O 0.1358(2) 0.6250(4) 0.7852(3) 0.0335(15) Uani 1 1 d . . . . .
O6 O 0.1722(2) 0.4917(4) 0.8803(3) 0.0334(14) Uani 1 1 d . . . . .
O7 O 0.23041(18) 0.6249(4) 0.9925(3) 0.0190(11) Uani 1 1 d . . . . .
O8 O 0.14034(19) 0.6546(4) 0.9007(3) 0.0234(12) Uani 1 1 d . . . . .
O9 O 0.1943(2) 0.7854(4) 1.0027(3) 0.0215(12) Uani 1 1 d . . . . .
O10 O 0.1121(2) 0.6888(5) 0.9833(3) 0.0342(15) Uani 1 1 d . . . . .
O11 O 0.21377(19) 0.6656(4) 1.0885(3) 0.0233(12) Uani 1 1 d . . . . .
O12 O 0.1575(2) 0.5290(4) 1.0013(3) 0.0335(14) Uani 1 1 d . . . . .
N1 N 0.1486(3) 0.9763(5) 0.8769(4) 0.0290(16) Uani 1 1 d D . . . .
H1 H 0.162(3) 1.030(3) 0.880(5) 0.035 Uiso 1 1 d DR . . . .
N2 N 0.1865(4) 0.4733(6) 0.6959(5) 0.051(2) Uani 1 1 d . . . . .
N3 N 1.0000 0.6450(13) 0.7500 0.112(8) Uani 1 2 d S T P I .
N4 N 0.2826(5) 0.3457(8) 1.0701(7) 0.092(4) Uani 1 1 d . . . . .
C1 C 0.0996(4) 0.9727(7) 0.8270(5) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.0761(4) 1.0566(7) 0.7852(6) 0.046(3) Uani 1 1 d . . . . .
C3 C 0.0309(4) 1.0450(8) 0.7217(6) 0.057(3) Uani 1 1 d . . . . .
H3 H 0.0163 0.9867 0.7073 0.068 Uiso 1 1 calc R . . . .
C4 C 0.0076(5) 1.1192(10) 0.6804(7) 0.072(4) Uani 1 1 d . . . . .
C5 C 0.0269(5) 1.2052(10) 0.7001(8) 0.077(4) Uani 1 1 d . . . . .
H5 H 0.0103 1.2560 0.6710 0.093 Uiso 1 1 calc R . . . .
C6 C 0.0708(5) 1.2144(9) 0.7627(7) 0.063(3) Uani 1 1 d . . . . .
C7 C 0.0953(5) 1.1422(8) 0.8047(6) 0.057(3) Uani 1 1 d . . . . .
H7 H 0.1260 1.1512 0.8481 0.068 Uiso 1 1 calc R . . . .
C8 C 0.1803(3) 0.8971(5) 0.9169(4) 0.0234(18) Uani 1 1 d . . . . .
C9 C 0.1753(3) 0.8301(6) 0.8654(4) 0.0250(18) Uani 1 1 d . . . . .
H9A H 0.1410 0.8091 0.8344 0.030 Uiso 1 1 calc R . . . .
H9B H 0.1829 0.8616 0.8370 0.030 Uiso 1 1 calc R . . . .
C10 C 0.1640(3) 0.8592(6) 0.9591(4) 0.0269(19) Uani 1 1 d . . . . .
H10A H 0.1652 0.9083 0.9878 0.032 Uiso 1 1 calc R . . . .
H10B H 0.1297 0.8382 0.9274 0.032 Uiso 1 1 calc R . . . .
C11 C 0.2319(3) 0.9390(5) 0.9638(4) 0.0227(17) Uani 1 1 d . . . . .
H11A H 0.2393 0.9688 0.9347 0.027 Uiso 1 1 calc R . . . .
H11B H 0.2320 0.9864 0.9926 0.027 Uiso 1 1 calc R . . . .
C12 C 0.1514(5) 0.4036(9) 0.6436(7) 0.066(4) Uani 1 1 d D . . . .
H12A H 0.1675 0.3436 0.6581 0.079 Uiso 0.5 1 calc R . . A 1
H12B H 0.1447 0.4184 0.5991 0.079 Uiso 0.5 1 calc R . . A 1
H12C H 0.1707 0.3506 0.6478 0.079 Uiso 0.5 1 calc R . . B 2
H12D H 0.1358 0.4297 0.5973 0.079 Uiso 0.5 1 calc R . . B 2
C13 C 0.1022(8) 0.397(2) 0.6325(18) 0.079(5) Uani 0.5 1 d D U . C 1
H13A H 0.0811 0.4496 0.6070 0.095 Uiso 0.5 1 calc R . . C 1
H13B H 0.1071 0.3912 0.6767 0.095 Uiso 0.5 1 calc R . . C 1
C14 C 0.0803(13) 0.309(2) 0.5897(19) 0.086(5) Uani 0.5 1 d D U . C 1
H14A H 0.0639 0.3243 0.5408 0.104 Uiso 0.5 1 calc R . . C 1
H14B H 0.1075 0.2671 0.6039 0.104 Uiso 0.5 1 calc R . . C 1
C15 C 0.0437(13) 0.258(3) 0.595(2) 0.120(8) Uani 0.5 1 d D U . C 1
H15A H 0.0163 0.2371 0.5496 0.180 Uiso 0.5 1 calc GR . . C 1
H15B H 0.0315 0.2994 0.6134 0.180 Uiso 0.5 1 calc GR . . C 1
H15C H 0.0599 0.2065 0.6261 0.180 Uiso 0.5 1 calc GR . . C 1
C13' C 0.1107(8) 0.369(2) 0.6472(15) 0.080(5) Uani 0.5 1 d D U . C 2
H13C H 0.0991 0.4203 0.6602 0.096 Uiso 0.5 1 calc R . . C 2
H13D H 0.1246 0.3230 0.6839 0.096 Uiso 0.5 1 calc R . . C 2
C14' C 0.0663(10) 0.3274(18) 0.5792(15) 0.083(5) Uani 0.5 1 d D U . C 2
H14C H 0.0345 0.3380 0.5708 0.099 Uiso 0.5 1 calc R . . C 2
H14D H 0.0646 0.3428 0.5384 0.099 Uiso 0.5 1 calc R . . C 2
C15' C 0.0889(12) 0.2337(19) 0.6103(16) 0.089(7) Uani 0.5 1 d D U . C 2
H15D H 0.0627 0.1889 0.5927 0.133 Uiso 0.5 1 calc GR . . C 2
H15E H 0.1083 0.2368 0.6605 0.133 Uiso 0.5 1 calc GR . . C 2
H15F H 0.1100 0.2158 0.5976 0.133 Uiso 0.5 1 calc GR . . C 2
C16 C 0.2058(5) 0.4439(8) 0.7678(6) 0.059(3) Uani 1 1 d . . . . .
H16A H 0.1778 0.4378 0.7695 0.071 Uiso 1 1 calc R . . . .
H16B H 0.2271 0.4926 0.8002 0.071 Uiso 1 1 calc R . . . .
C17 C 0.2348(7) 0.3549(9) 0.7932(7) 0.087(5) Uani 1 1 d . . . . .
H17A H 0.2132 0.3045 0.7634 0.105 Uiso 1 1 calc R . . . .
H17B H 0.2621 0.3588 0.7898 0.105 Uiso 1 1 calc R . . . .
C18 C 0.2546(8) 0.3354(10) 0.8658(9) 0.097(6) Uani 1 1 d . . . . .
H18A H 0.2670 0.2724 0.8772 0.117 Uiso 1 1 calc R . . . .
H18B H 0.2278 0.3401 0.8702 0.117 Uiso 1 1 calc R . . . .
C19 C 0.2954(8) 0.3989(11) 0.9169(9) 0.119(8) Uani 1 1 d . . . . .
H19A H 0.2824 0.4604 0.9098 0.178 Uiso 1 1 calc GR . . . .
H19B H 0.3209 0.3984 0.9103 0.178 Uiso 1 1 calc GR . . . .
H19C H 0.3093 0.3790 0.9637 0.178 Uiso 1 1 calc GR . . . .
C20 C 0.2273(4) 0.4845(8) 0.6896(6) 0.050(3) Uani 1 1 d . . . . .
H20A H 0.2128 0.5001 0.6414 0.060 Uiso 1 1 calc R . . . .
H20B H 0.2440 0.4255 0.6997 0.060 Uiso 1 1 calc R . . . .
C21 C 0.2651(5) 0.5552(9) 0.7356(6) 0.062(3) Uani 1 1 d . . . . .
H21A H 0.2765 0.5462 0.7834 0.075 Uiso 1 1 calc R . . . .
H21B H 0.2503 0.6162 0.7205 0.075 Uiso 1 1 calc R . . . .
C22 C 0.3084(6) 0.5490(11) 0.7333(8) 0.076(4) Uani 1 1 d . . . . .
H22A H 0.2966 0.5329 0.6862 0.092 Uiso 0.5 1 calc R . . D 1
H22B H 0.3247 0.6087 0.7448 0.092 Uiso 0.5 1 calc R . . D 1
H22C H 0.3223 0.4872 0.7474 0.092 Uiso 0.5 1 calc R . . E 2
H22D H 0.2965 0.5579 0.6853 0.092 Uiso 0.5 1 calc R . . E 2
C23 C 0.3427(11) 0.483(2) 0.7803(15) 0.084(10) Uani 0.5 1 d . . . F 1
H23A H 0.3548 0.4991 0.8270 0.126 Uiso 0.5 1 calc GR . . F 1
H23B H 0.3701 0.4804 0.7777 0.126 Uiso 0.5 1 calc GR . . F 1
H23C H 0.3268 0.4234 0.7684 0.126 Uiso 0.5 1 calc GR . . F 1
C23' C 0.3461(14) 0.613(3) 0.776(2) 0.14(2) Uani 0.5 1 d . . . F 2
H23D H 0.3316 0.6724 0.7705 0.215 Uiso 0.5 1 calc GR . . F 2
H23E H 0.3678 0.6164 0.7623 0.215 Uiso 0.5 1 calc GR . . F 2
H23F H 0.3649 0.5935 0.8238 0.215 Uiso 0.5 1 calc GR . . F 2
C24 C 0.1607(5) 0.5624(8) 0.6843(6) 0.059(3) Uani 1 1 d . . . . .
H24A H 0.1839 0.6040 0.7223 0.071 Uiso 1 1 calc R . . . .
H24B H 0.1333 0.5516 0.6867 0.071 Uiso 1 1 calc R . . . .
C25 C 0.1408(6) 0.6093(10) 0.6166(6) 0.074(4) Uani 1 1 d . . . . .
H25A H 0.1680 0.6225 0.6140 0.088 Uiso 1 1 calc R . . . .
H25B H 0.1175 0.5687 0.5780 0.088 Uiso 1 1 calc R . . . .
C26 C 0.1156(7) 0.6958(13) 0.6103(8) 0.104(6) Uani 1 1 d . . . . .
H26A H 0.0889 0.6817 0.6137 0.125 Uiso 1 1 calc R . . . .
H26B H 0.1392 0.7354 0.6496 0.125 Uiso 1 1 calc R . . . .
C27 C 0.0953(8) 0.7455(15) 0.5472(10) 0.127(7) Uani 1 1 d . . . . .
H27A H 0.0738 0.7056 0.5078 0.191 Uiso 1 1 calc GR . . . .
H27B H 0.1218 0.7673 0.5462 0.191 Uiso 1 1 calc GR . . . .
H27C H 0.0764 0.7972 0.5450 0.191 Uiso 1 1 calc GR . . . .
C28 C 0.9689(5) 0.5865(13) 0.6843(10) 0.132(9) Uani 1 1 d D . . . .
H28A H 0.9396 0.5632 0.6786 0.158 Uiso 0.5 1 calc R . . G 1
H28B H 0.9581 0.6230 0.6433 0.158 Uiso 0.5 1 calc R . . G 1
H28C H 0.9401 0.6223 0.6481 0.158 Uiso 0.5 1 calc R . . H 2
H28D H 0.9566 0.5331 0.6942 0.158 Uiso 0.5 1 calc R . . H 2
C29 C 1.0012(9) 0.5081(18) 0.6927(16) 0.111(7) Uani 0.5 1 d D U . I 1
H29A H 1.0072 0.4642 0.7277 0.133 Uiso 0.5 1 calc R . . I 1
H29B H 1.0329 0.5299 0.7051 0.133 Uiso 0.5 1 calc R . . I 1
C30 C 0.9693(13) 0.467(2) 0.6201(15) 0.110(7) Uani 0.5 1 d D U . I 1
H30A H 0.9903 0.4417 0.6086 0.132 Uiso 0.5 1 calc R . . I 1
H30B H 0.9484 0.5147 0.5861 0.132 Uiso 0.5 1 calc R . . I 1
C31 C 0.9371(15) 0.392(3) 0.618(2) 0.136(10) Uani 0.5 1 d D U . I 1
H31A H 0.9490 0.3767 0.6645 0.205 Uiso 0.5 1 calc GR . . I 1
H31B H 0.9387 0.3378 0.5956 0.205 Uiso 0.5 1 calc GR . . I 1
H31C H 0.9032 0.4128 0.5912 0.205 Uiso 0.5 1 calc GR . . I 1
C29' C 0.9966(11) 0.553(2) 0.6558(17) 0.107(7) Uani 0.5 1 d D U . I 2
H29C H 1.0113 0.6072 0.6506 0.128 Uiso 0.5 1 calc R . . I 2
H29D H 1.0241 0.5150 0.6918 0.128 Uiso 0.5 1 calc R . . I 2
C30' C 0.9699(12) 0.499(2) 0.5875(14) 0.102(7) Uani 0.5 1 d D U . I 2
H30C H 0.9437 0.5369 0.5490 0.123 Uiso 0.5 1 calc R . . I 2
H30D H 0.9931 0.4824 0.5779 0.123 Uiso 0.5 1 calc R . . I 2
C31' C 0.9478(17) 0.413(2) 0.595(2) 0.132(10) Uani 0.5 1 d D U . I 2
H31D H 0.9727 0.3658 0.6180 0.198 Uiso 0.5 1 calc GR . . I 2
H31E H 0.9202 0.3922 0.5496 0.198 Uiso 0.5 1 calc GR . . I 2
H31F H 0.9364 0.4275 0.6227 0.198 Uiso 0.5 1 calc GR . . I 2
C32 C 1.0338(5) 0.7009(12) 0.7459(9) 0.094(5) Uani 1 1 d . . . . .
H32A H 1.0562 0.6607 0.7441 0.112 Uiso 1 1 calc R . . I .
H32B H 1.0539 0.7384 0.7879 0.112 Uiso 1 1 calc R . . . .
C33 C 1.0072(5) 0.7628(12) 0.6830(8) 0.094(5) Uani 1 1 d D . . . .
H33A H 0.9876 0.8080 0.6869 0.113 Uiso 0.5 1 calc R . . J 1
H33B H 0.9846 0.7265 0.6410 0.113 Uiso 0.5 1 calc R . . J 1
H33C H 0.9934 0.8152 0.6914 0.113 Uiso 0.5 1 calc R . . K 2
H33D H 0.9797 0.7292 0.6428 0.113 Uiso 0.5 1 calc R . . K 2
C34 C 1.0445(13) 0.811(5) 0.678(2) 0.125(9) Uani 0.5 1 d D U . L 1
H34A H 1.0708 0.7704 0.6873 0.150 Uiso 0.5 1 calc R . . L 1
H34B H 1.0588 0.8653 0.7078 0.150 Uiso 0.5 1 calc R . . L 1
C35 C 1.0084(15) 0.836(3) 0.601(2) 0.123(10) Uani 0.5 1 d D U . L 1
H35A H 1.0249 0.8315 0.5796 0.185 Uiso 0.5 1 calc GR . . L 1
H35B H 0.9970 0.8986 0.5968 0.185 Uiso 0.5 1 calc GR . . L 1
H35C H 0.9805 0.7948 0.5785 0.185 Uiso 0.5 1 calc GR . . L 1
C34' C 1.0418(14) 0.797(4) 0.667(3) 0.123(9) Uani 0.5 1 d D U . L 2
H34C H 1.0523 0.7420 0.6560 0.147 Uiso 0.5 1 calc R . . L 2
H34D H 1.0711 0.8195 0.7115 0.147 Uiso 0.5 1 calc R . . L 2
C35' C 1.0298(17) 0.868(3) 0.613(2) 0.123(10) Uani 0.5 1 d D U . L 2
H35D H 1.0195 0.8376 0.5706 0.185 Uiso 0.5 1 calc GR . . L 2
H35E H 1.0589 0.9048 0.6304 0.185 Uiso 0.5 1 calc GR . . L 2
H35F H 1.0033 0.9072 0.6037 0.185 Uiso 0.5 1 calc GR . . L 2
C36 C 0.2384(6) 0.3395(8) 1.0323(7) 0.067(4) Uani 1 1 d . . . . .
C37 C 0.1856(4) 0.3300(8) 0.9840(6) 0.057(3) Uani 1 1 d . . . . .
H37A H 0.1723 0.3785 0.9498 0.085 Uiso 1 1 calc GR . . . .
H37B H 0.1714 0.3338 1.0088 0.085 Uiso 1 1 calc GR . . . .
H37C H 0.1776 0.2712 0.9609 0.085 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.704(6) . ?
Mo1 O2 1.691(6) . ?
Mo1 O3 1.924(5) . ?
Mo1 O4 2.388(5) . ?
Mo1 O9 2.368(5) 7_567 ?
Mo1 O11 1.915(6) 7_567 ?
Mn1 O4 1.990(5) 7_567 ?
Mn1 O4 1.990(5) . ?
Mn1 O7 1.936(5) 7_567 ?
Mn1 O7 1.936(5) . ?
Mn1 O9 2.020(5) 7_567 ?
Mn1 O9 2.020(5) . ?
Mo2 O3 1.915(5) . ?
Mo2 O4 2.340(6) . ?
Mo2 O5 1.702(6) . ?
Mo2 O6 1.697(6) . ?
Mo2 O7 2.386(5) . ?
Mo2 O8 1.918(5) . ?
Mo3 O7 2.396(5) . ?
Mo3 O8 1.921(5) . ?
Mo3 O9 2.329(5) . ?
Mo3 O10 1.694(6) . ?
Mo3 O11 1.923(5) . ?
Mo3 O12 1.710(6) . ?
Br1 C6 1.919(14) . ?
Br2 C4 1.933(13) . ?
O C1 1.220(12) . ?
O4 C9 1.449(9) . ?
O7 C11 1.427(9) 7_567 ?
O9 Mo1 2.368(5) 7_567 ?
O9 C10 1.438(9) . ?
O11 Mo1 1.915(6) 7_567 ?
N1 H1 0.898(10) . ?
N1 C1 1.358(12) . ?
N1 C8 1.491(10) . ?
N2 C12 1.512(14) . ?
N2 C16 1.516(13) . ?
N2 C20 1.506(13) . ?
N2 C24 1.513(15) . ?
N3 C28 1.547(19) . ?
N3 C28 1.547(19) 2_756 ?
N3 C32 1.476(19) . ?
N3 C32 1.476(19) 2_756 ?
N4 C36 1.214(18) . ?
C1 C2 1.496(14) . ?
C2 C3 1.393(15) . ?
C2 C7 1.369(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(17) . ?
C4 C5 1.38(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.359(19) . ?
C6 C7 1.362(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.524(12) . ?
C8 C10 1.543(11) . ?
C8 C11 1.544(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O7 1.427(9) 7_567 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C13 1.543(10) . ?
C12 C13' 1.538(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.544(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.534(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C13' C14' 1.551(10) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C14' C15' 1.543(10) . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.535(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.494(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.51(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.509(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.520(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.42(3) . ?
C22 C23' 1.42(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.50(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.45(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 C29 1.529(10) . ?
C28 C29' 1.558(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.538(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.542(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C29' C30' 1.551(10) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C30' C31' 1.547(10) . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.53(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34 1.537(10) . ?
C33 C34' 1.533(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.540(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C34' C35' 1.541(10) . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36 C37 1.453(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
O1 Mo1 O3 102.2(3) . . ?
O1 Mo1 O4 91.9(3) . . ?
O1 Mo1 O9 161.3(3) . 7_567 ?
O1 Mo1 O11 98.5(3) . 7_567 ?
O2 Mo1 O1 105.4(3) . . ?
O2 Mo1 O3 99.0(3) . . ?
O2 Mo1 O4 161.5(2) . . ?
O2 Mo1 O9 92.1(2) . 7_567 ?
O2 Mo1 O11 102.9(3) . 7_567 ?
O3 Mo1 O4 70.4(2) . . ?
O3 Mo1 O9 81.1(2) . 7_567 ?
O9 Mo1 O4 71.63(18) 7_567 . ?
O11 Mo1 O3 144.5(2) 7_567 . ?
O11 Mo1 O4 80.4(2) 7_567 . ?
O11 Mo1 O9 70.6(2) 7_567 7_567 ?
O4 Mn1 O4 180.0(3) . 7_567 ?
O4 Mn1 O9 87.9(2) . 7_567 ?
O4 Mn1 O9 92.1(2) 7_567 7_567 ?
O4 Mn1 O9 92.1(2) . . ?
O4 Mn1 O9 87.9(2) 7_567 . ?
O7 Mn1 O4 93.2(2) . 7_567 ?
O7 Mn1 O4 86.8(2) . . ?
O7 Mn1 O4 93.2(2) 7_567 . ?
O7 Mn1 O4 86.8(2) 7_567 7_567 ?
O7 Mn1 O7 180.0 . 7_567 ?
O7 Mn1 O9 91.8(2) . 7_567 ?
O7 Mn1 O9 91.8(2) 7_567 . ?
O7 Mn1 O9 88.2(2) 7_567 7_567 ?
O7 Mn1 O9 88.2(2) . . ?
O9 Mn1 O9 180.0 7_567 . ?
O3 Mo2 O4 71.7(2) . . ?
O3 Mo2 O7 80.4(2) . . ?
O3 Mo2 O8 145.0(2) . . ?
O4 Mo2 O7 69.65(18) . . ?
O5 Mo2 O3 102.2(3) . . ?
O5 Mo2 O4 94.2(3) . . ?
O5 Mo2 O7 162.2(3) . . ?
O5 Mo2 O8 99.3(3) . . ?
O6 Mo2 O3 98.7(3) . . ?
O6 Mo2 O4 159.6(3) . . ?
O6 Mo2 O5 105.5(3) . . ?
O6 Mo2 O7 91.3(2) . . ?
O6 Mo2 O8 101.8(3) . . ?
O8 Mo2 O4 79.5(2) . . ?
O8 Mo2 O7 71.1(2) . . ?
O8 Mo3 O7 70.8(2) . . ?
O8 Mo3 O9 81.5(2) . . ?
O8 Mo3 O11 145.0(2) . . ?
O9 Mo3 O7 71.30(18) . . ?
O10 Mo3 O7 161.5(3) . . ?
O10 Mo3 O8 99.2(3) . . ?
O10 Mo3 O9 92.1(3) . . ?
O10 Mo3 O11 103.4(3) . . ?
O10 Mo3 O12 105.7(3) . . ?
O11 Mo3 O7 79.6(2) . . ?
O11 Mo3 O9 71.4(2) . . ?
O12 Mo3 O7 91.9(2) . . ?
O12 Mo3 O8 102.7(3) . . ?
O12 Mo3 O9 160.6(3) . . ?
O12 Mo3 O11 96.5(3) . . ?
Mo2 O3 Mo1 122.2(3) . . ?
Mn1 O4 Mo1 100.4(2) . . ?
Mn1 O4 Mo2 101.7(2) . . ?
Mo2 O4 Mo1 90.60(19) . . ?
C9 O4 Mo1 121.4(4) . . ?
C9 O4 Mn1 116.3(5) . . ?
C9 O4 Mo2 121.6(5) . . ?
Mn1 O7 Mo2 101.8(2) . . ?
Mn1 O7 Mo3 100.4(2) . . ?
Mo2 O7 Mo3 89.61(17) . . ?
C11 O7 Mn1 117.0(4) 7_567 . ?
C11 O7 Mo2 121.4(4) 7_567 . ?
C11 O7 Mo3 121.5(4) 7_567 . ?
Mo2 O8 Mo3 122.7(3) . . ?
Mn1 O9 Mo1 100.1(2) . 7_567 ?
Mn1 O9 Mo3 100.1(2) . . ?
Mo3 O9 Mo1 90.90(18) . 7_567 ?
C10 O9 Mo1 122.5(5) . 7_567 ?
C10 O9 Mn1 116.6(4) . . ?
C10 O9 Mo3 121.3(5) . . ?
Mo1 O11 Mo3 121.5(3) 7_567 . ?
C1 N1 H1 114(6) . . ?
C1 N1 C8 125.1(8) . . ?
C8 N1 H1 120(6) . . ?
C12 N2 C16 110.7(9) . . ?
C12 N2 C24 110.9(10) . . ?
C20 N2 C12 107.7(7) . . ?
C20 N2 C16 111.3(9) . . ?
C20 N2 C24 111.0(9) . . ?
C24 N2 C16 105.4(8) . . ?
C28 N3 C28 112.2(19) . 2_756 ?
C32 N3 C28 108.7(11) . . ?
C32 N3 C28 107.6(8) . 2_756 ?
C32 N3 C28 107.6(8) 2_756 . ?
C32 N3 C28 108.7(11) 2_756 2_756 ?
C32 N3 C32 112.0(17) . 2_756 ?
O C1 N1 123.9(9) . . ?
O C1 C2 119.7(9) . . ?
N1 C1 C2 116.4(9) . . ?
C3 C2 C1 116.0(10) . . ?
C7 C2 C1 125.4(10) . . ?
C7 C2 C3 118.7(10) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(12) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 Br2 118.8(11) . . ?
C3 C4 C5 122.4(13) . . ?
C5 C4 Br2 118.8(10) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 C4 117.2(12) . . ?
C6 C5 H5 121.4 . . ?
C5 C6 Br1 119.2(10) . . ?
C5 C6 C7 122.1(14) . . ?
C7 C6 Br1 118.7(10) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.7(12) . . ?
C6 C7 H7 119.6 . . ?
N1 C8 C9 107.0(6) . . ?
N1 C8 C10 107.9(6) . . ?
N1 C8 C11 103.2(6) . . ?
C9 C8 C10 114.2(7) . . ?
C9 C8 C11 112.4(7) . . ?
C10 C8 C11 111.4(7) . . ?
O4 C9 C8 113.0(6) . . ?
O4 C9 H9A 109.0 . . ?
O4 C9 H9B 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O9 C10 C8 112.1(6) . . ?
O9 C10 H10A 109.2 . . ?
O9 C10 H10B 109.2 . . ?
C8 C10 H10A 109.2 . . ?
C8 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O7 C11 C8 114.0(6) 7_567 . ?
O7 C11 H11A 108.8 7_567 . ?
O7 C11 H11B 108.8 7_567 . ?
C8 C11 H11A 108.8 . . ?
C8 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N2 C12 H12A 108.5 . . ?
N2 C12 H12B 108.5 . . ?
N2 C12 H12C 107.9 . . ?
N2 C12 H12D 107.9 . . ?
N2 C12 C13 115.0(13) . . ?
N2 C12 C13' 117.7(13) . . ?
H12A C12 H12B 107.5 . . ?
H12C C12 H12D 107.2 . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C13' C12 H12C 107.9 . . ?
C13' C12 H12D 107.9 . . ?
C12 C13 H13A 111.4 . . ?
C12 C13 H13B 111.4 . . ?
C12 C13 C14 102.1(18) . . ?
H13A C13 H13B 109.2 . . ?
C14 C13 H13A 111.4 . . ?
C14 C13 H13B 111.4 . . ?
C13 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 C13 116(3) . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13' H13C 108.7 . . ?
C12 C13' H13D 108.7 . . ?
C12 C13' C14' 114(2) . . ?
H13C C13' H13D 107.6 . . ?
C14' C13' H13C 108.7 . . ?
C14' C13' H13D 108.7 . . ?
C13' C14' H14C 114.1 . . ?
C13' C14' H14D 114.1 . . ?
H14C C14' H14D 111.3 . . ?
C15' C14' C13' 87(2) . . ?
C15' C14' H14C 114.1 . . ?
C15' C14' H14D 114.1 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
N2 C16 H16A 108.3 . . ?
N2 C16 H16B 108.3 . . ?
N2 C16 C17 116.0(9) . . ?
H16A C16 H16B 107.4 . . ?
C17 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.4(10) . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C17 C18 C19 113.1(14) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 108.3 . . ?
N2 C20 H20B 108.3 . . ?
N2 C20 C21 115.9(8) . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 C22 110.6(9) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 H22C 108.7 . . ?
C21 C22 H22D 108.7 . . ?
H22A C22 H22B 108.0 . . ?
H22C C22 H22D 107.6 . . ?
C23 C22 C21 111.3(16) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C23' C22 C21 114.3(15) . . ?
C23' C22 H22C 108.7 . . ?
C23' C22 H22D 108.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23' H23D 109.5 . . ?
C22 C23' H23E 109.5 . . ?
C22 C23' H23F 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
N2 C24 H24A 108.4 . . ?
N2 C24 H24B 108.4 . . ?
N2 C24 C25 115.4(9) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 C24 110.7(11) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C25 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 C25 114.8(15) . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 110.3 . . ?
N3 C28 H28B 110.3 . . ?
N3 C28 H28C 108.7 . . ?
N3 C28 H28D 108.7 . . ?
N3 C28 C29' 114.4(14) . . ?
H28A C28 H28B 108.6 . . ?
H28C C28 H28D 107.6 . . ?
C29 C28 N3 106.9(14) . . ?
C29 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
C29' C28 H28C 108.7 . . ?
C29' C28 H28D 108.7 . . ?
C28 C29 H29A 111.6 . . ?
C28 C29 H29B 111.6 . . ?
C28 C29 C30 101(2) . . ?
H29A C29 H29B 109.4 . . ?
C30 C29 H29A 111.6 . . ?
C30 C29 H29B 111.6 . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
C29 C30 C31 109.0(10) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29' H29C 107.1 . . ?
C28 C29' H29D 107.1 . . ?
H29C C29' H29D 106.8 . . ?
C30' C29' C28 121(2) . . ?
C30' C29' H29C 107.1 . . ?
C30' C29' H29D 107.1 . . ?
C29' C30' H30C 110.1 . . ?
C29' C30' H30D 110.1 . . ?
H30C C30' H30D 108.4 . . ?
C31' C30' C29' 107.9(10) . . ?
C31' C30' H30C 110.1 . . ?
C31' C30' H30D 110.1 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
N3 C32 H32A 109.1 . . ?
N3 C32 H32B 109.1 . . ?
N3 C32 C33 112.5(11) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C32 C33 H33C 109.4 . . ?
C32 C33 H33D 109.4 . . ?
C32 C33 C34 110(2) . . ?
C32 C33 C34' 111(2) . . ?
H33A C33 H33B 108.2 . . ?
H33C C33 H33D 108.0 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C34' C33 H33C 109.4 . . ?
C34' C33 H33D 109.4 . . ?
C33 C34 H34A 112.5 . . ?
C33 C34 H34B 112.5 . . ?
C33 C34 C35 96(3) . . ?
H34A C34 H34B 110.0 . . ?
C35 C34 H34A 112.5 . . ?
C35 C34 H34B 112.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34' H34C 105.7 . . ?
C33 C34' H34D 105.8 . . ?
C33 C34' C35' 126(4) . . ?
H34C C34' H34D 106.2 . . ?
C35' C34' H34C 105.7 . . ?
C35' C34' H34D 105.8 . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35E 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
N4 C36 C37 176.7(16) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N4 0.898(10) 2.38(4) 3.234(14) 159(8) 7_567
C7 H7 N4 0.95 2.50 3.388(19) 154.8 7_567
C9 H9A O 0.99 2.47 3.082(11) 119.9 .
C10 H10B O 0.99 2.42 3.045(11) 120.2 .
C12 H12C O11 0.99 2.63 3.300(12) 125.3 6_565
C13 H13B Br1 0.99 3.09 4.05(3) 163.7 1_545
C16 H16B O3 0.99 2.50 3.352(12) 144.3 .
C20 H20B O11 0.99 2.62 3.137(11) 112.8 6_565
C24 H24A O1 0.99 2.44 3.398(14) 163.4 .
C24 H24B O5 0.99 2.59 3.189(12) 119.0 .
C28 H28C O8 0.99 2.30 3.158(15) 144.2 2_656
C32 H32A O5 0.99 2.33 3.219(14) 148.5 1_655
C32 H32B O 0.99 2.54 3.33(2) 136.1 1_655
C33 H33A O 0.99 2.56 3.542(18) 170.2 2_656
C37 H37A O6 0.98 2.38 3.304(13) 157.0 .
C37 H37C N4 0.98 2.58 3.374(19) 138.3 7_557

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O4 C9 C8 -123.0(6) . . . . ?
Mo1 O9 C10 C8 124.3(6) 7_567 . . . ?
Mn1 O4 C9 C8 -0.6(8) . . . . ?
Mn1 O9 C10 C8 0.8(9) . . . . ?
Mo2 O4 C9 C8 124.1(6) . . . . ?
Mo3 O9 C10 C8 -121.6(6) . . . . ?
Br1 C6 C7 C2 -178.7(9) . . . . ?
Br2 C4 C5 C6 -179.6(11) . . . . ?
O C1 C2 C3 -19.2(16) . . . . ?
O C1 C2 C7 160.0(12) . . . . ?
N1 C1 C2 C3 159.7(10) . . . . ?
N1 C1 C2 C7 -21.1(16) . . . . ?
N1 C8 C9 O4 175.7(6) . . . . ?
N1 C8 C10 O9 -176.7(7) . . . . ?
N1 C8 C11 O7 -179.3(6) . . . 7_567 ?
N2 C12 C13 C14 -169(2) . . . . ?
N2 C12 C13' C14' 159(2) . . . . ?
N2 C16 C17 C18 176.5(13) . . . . ?
N2 C20 C21 C22 170.4(11) . . . . ?
N2 C24 C25 C26 179.2(13) . . . . ?
N3 C28 C29 C30 -170.4(18) . . . . ?
N3 C28 C29' C30' -176(2) . . . . ?
N3 C32 C33 C34 -174(3) . . . . ?
N3 C32 C33 C34' -162(3) . . . . ?
C1 N1 C8 C9 59.5(11) . . . . ?
C1 N1 C8 C10 -63.8(11) . . . . ?
C1 N1 C8 C11 178.2(8) . . . . ?
C1 C2 C3 C4 -179.1(12) . . . . ?
C1 C2 C7 C6 -179.9(11) . . . . ?
C2 C3 C4 Br2 178.6(9) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C2 C7 C6 -0.7(18) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 Br1 178.8(11) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C5 C6 C7 C2 0(2) . . . . ?
C7 C2 C3 C4 1.6(19) . . . . ?
C8 N1 C1 O 8.8(16) . . . . ?
C8 N1 C1 C2 -170.0(8) . . . . ?
C9 C8 C10 O9 64.5(9) . . . . ?
C9 C8 C11 O7 -64.4(9) . . . 7_567 ?
C10 C8 C9 O4 -65.0(9) . . . . ?
C10 C8 C11 O7 65.2(9) . . . 7_567 ?
C11 C8 C9 O4 63.1(9) . . . . ?
C11 C8 C10 O9 -64.1(9) . . . . ?
C12 N2 C16 C17 61.3(15) . . . . ?
C12 N2 C20 C21 177.1(11) . . . . ?
C12 N2 C24 C25 -64.1(14) . . . . ?
C12 C13 C14 C15 154(3) . . . . ?
C12 C13' C14' C15' 99(3) . . . . ?
C16 N2 C12 C13 70(2) . . . . ?
C16 N2 C12 C13' 49(2) . . . . ?
C16 N2 C20 C21 -61.4(13) . . . . ?
C16 N2 C24 C25 176.1(11) . . . . ?
C16 C17 C18 C19 -70.2(19) . . . . ?
C20 N2 C12 C13 -168.6(18) . . . . ?
C20 N2 C12 C13' 170.7(18) . . . . ?
C20 N2 C16 C17 -58.5(14) . . . . ?
C20 N2 C24 C25 55.5(14) . . . . ?
C20 C21 C22 C23 -84.7(19) . . . . ?
C20 C21 C22 C23' -179(3) . . . . ?
C24 N2 C12 C13 -47(2) . . . . ?
C24 N2 C12 C13' -68(2) . . . . ?
C24 N2 C16 C17 -178.8(12) . . . . ?
C24 N2 C20 C21 55.5(13) . . . . ?
C24 C25 C26 C27 -179.9(17) . . . . ?
C28 N3 C28 C29 -41.5(18) 2_756 . . . ?
C28 N3 C28 C29' -83(2) 2_756 . . . ?
C28 N3 C32 C33 58.9(17) . . . . ?
C28 N3 C32 C33 -179.4(15) 2_756 . . . ?
C28 C29 C30 C31 -92(3) . . . . ?
C28 C29' C30' C31' -58(4) . . . . ?
C32 N3 C28 C29 77(2) . . . . ?
C32 N3 C28 C29 -161(2) 2_756 . . . ?
C32 N3 C28 C29' 157(2) 2_756 . . . ?
C32 N3 C28 C29' 35(2) . . . . ?
C32 N3 C32 C33 -59.9(11) 2_756 . . . ?
C32 C33 C34 C35 160(3) . . . . ?
C32 C33 C34' C35' -173(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
