# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_jfig1032
_database_code_depnum_ccdc_archive 'CCDC 1538896'
_audit_update_record             
;
2017-03-20 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;
_audit_creation_date             2017-02-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Mn(THF)(ALCl2)(CO)3(CNArDipp2)2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H82 Al Cl2 Mn N2 O4'
_chemical_formula_sum            'C69 H82 Al Cl2 Mn N2 O4'
_chemical_formula_weight         1156.18
_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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.6958(5)
_cell_length_b                   26.0232(9)
_cell_length_c                   18.4253(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.8827(17)
_cell_angle_gamma                90
_cell_volume                     6532.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0599 before and 0.0524 after correction. The Ratio of minimum to maximum transmission is 0.8765. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36803
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.141
_diffrn_reflns_theta_max         24.141
_diffrn_reflns_theta_min         2.666
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7960
_reflns_number_total             10356
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         10356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+9.5350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1170
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Cl2)=1-FVAR(1)
 Sof(Cl2A)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C54(H54), C25(H25), C51(H51), C34(H34), C22(H22), C67(H67), C63(H63), C36(H36)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C48(H48), C18(H18), C49(H49), C43(H43), C47(H47), C12(H12),
 C32(H32), C42(H42), C41(H41), C13(H13), C20(H20), C61(H61), C31(H31), C59(H59),
  C60(H60), C30(H30)
3.d Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C64(H64A,H64B,H64C), C55(H55A,H55B,H55C), C52(H52A,H52B,
 H52C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C66(H66A,
 H66B,H66C), C65(H65A,H65B,H65C), C35(H35A,H35B,H35C), C56(H56A,H56B,H56C),
 C38(H38A,H38B,H38C), C69(H69A,H69B,H69C), C37(H37A,H37B,H37C), C24(H24A,H24B,
 H24C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.23317(3) 0.57520(2) 0.77129(3) 0.01506(13) Uani 1 1 d . . . . .
Cl1 Cl 0.03270(6) 0.65857(3) 0.66001(5) 0.0268(2) Uani 1 1 d . . . . .
Cl2 Cl 0.13982(8) 0.56728(14) 0.55870(12) 0.0281(8) Uani 0.922(11) 1 d . . P .
.
Al1 Al 0.10565(7) 0.58499(4) 0.66852(5) 0.0196(2) Uani 1 1 d . . . . .
O2 O 0.38535(18) 0.57538(10) 0.89839(13) 0.0376(7) Uani 1 1 d . . . . .
O1 O 0.32203(18) 0.64804(8) 0.67173(13) 0.0281(6) Uani 1 1 d . . . . .
O4 O -0.00764(16) 0.54322(8) 0.67148(13) 0.0271(6) Uani 1 1 d . . . . .
O3 O 0.08396(18) 0.50491(9) 0.82284(13) 0.0328(6) Uani 1 1 d . . . . .
N1 N 0.32964(18) 0.48184(9) 0.70728(13) 0.0133(6) Uani 1 1 d . . . . .
N2 N 0.15150(18) 0.66607(9) 0.85055(13) 0.0129(6) Uani 1 1 d . . . . .
C40 C 0.0444(2) 0.70469(11) 0.93122(16) 0.0147(7) Uani 1 1 d . . . . .
C44 C 0.1978(2) 0.74744(11) 0.90585(16) 0.0128(6) Uani 1 1 d . . . . .
C19 C 0.5757(2) 0.60459(12) 0.76840(18) 0.0209(8) Uani 1 1 d . . . . .
H19 H 0.5893 0.6378 0.7884 0.025 Uiso 1 1 calc R . . . .
C48 C 0.4697(2) 0.73648(12) 0.81100(18) 0.0225(8) Uani 1 1 d . . . . .
H48 H 0.5294 0.7323 0.7896 0.027 Uiso 1 1 calc R . . . .
C18 C 0.5538(2) 0.59893(12) 0.69396(17) 0.0197(7) Uani 1 1 d . . . . .
H18 H 0.5547 0.6281 0.6631 0.024 Uiso 1 1 calc R . . . .
C45 C 0.2933(2) 0.74579(11) 0.87274(16) 0.0136(7) Uani 1 1 d . . . . .
C54 C 0.3811(2) 0.72390(12) 0.99886(17) 0.0219(7) Uani 1 1 d . . . . .
H54 H 0.3125 0.7284 1.0120 0.026 Uiso 1 1 calc R . . . .
C39 C 0.1299(2) 0.70687(10) 0.89598(16) 0.0127(7) Uani 1 1 d . . . . .
C49 C 0.3855(2) 0.75190(11) 0.76850(17) 0.0182(7) Uani 1 1 d . . . . .
H49 H 0.3884 0.7591 0.7182 0.022 Uiso 1 1 calc R . . . .
C14 C 0.5543(2) 0.41995(11) 0.65758(16) 0.0139(7) Uani 1 1 d . . . . .
C10 C 0.3935(2) 0.44440(11) 0.68466(15) 0.0118(6) Uani 1 1 d . . . . .
C43 C 0.1755(2) 0.78726(11) 0.95212(16) 0.0154(7) Uani 1 1 d . . . . .
H43 H 0.2189 0.8157 0.9594 0.018 Uiso 1 1 calc R . . . .
C47 C 0.4668(2) 0.72717(11) 0.88451(18) 0.0209(7) Uani 1 1 d . . . . .
H47 H 0.5252 0.7174 0.9136 0.025 Uiso 1 1 calc R . . . .
C11 C 0.3566(2) 0.39502(11) 0.66804(15) 0.0125(7) Uani 1 1 d . . . . .
C16 C 0.5285(2) 0.50861(11) 0.71045(16) 0.0134(7) Uani 1 1 d . . . . .
C58 C -0.1117(2) 0.66148(13) 0.87579(19) 0.0249(8) Uani 1 1 d . . . . .
C25 C 0.5077(2) 0.54464(12) 0.58166(16) 0.0188(7) Uani 1 1 d . . . . .
H25 H 0.5078 0.5070 0.5708 0.023 Uiso 1 1 calc R . . . .
C21 C 0.5544(2) 0.51370(11) 0.78660(16) 0.0147(7) Uani 1 1 d . . . . .
C12 C 0.4218(2) 0.35907(11) 0.64483(16) 0.0152(7) Uani 1 1 d . . . . .
H12 H 0.3991 0.3253 0.6328 0.018 Uiso 1 1 calc R . . . .
C51 C 0.2068(2) 0.77896(12) 0.75272(17) 0.0191(7) Uani 1 1 d . . . . .
H51 H 0.1471 0.7622 0.7691 0.023 Uiso 1 1 calc R . . . .
C50 C 0.2969(2) 0.75695(11) 0.79810(16) 0.0150(7) Uani 1 1 d . . . . .
C17 C 0.5303(2) 0.55071(11) 0.66359(16) 0.0152(7) Uani 1 1 d . . . . .
C32 C 0.0891(2) 0.35995(12) 0.6253(2) 0.0266(8) Uani 1 1 d . . . . .
H32 H 0.0416 0.3570 0.5842 0.032 Uiso 1 1 calc R . . . .
C42 C 0.0912(2) 0.78598(12) 0.98766(16) 0.0177(7) Uani 1 1 d . . . . .
H42 H 0.0773 0.8134 1.0191 0.021 Uiso 1 1 calc R . . . .
C53 C 0.2016(3) 0.83661(12) 0.76949(18) 0.0243(8) Uani 1 1 d . . . . .
H53A H 0.1967 0.8415 0.8217 0.036 Uiso 1 1 calc GR . . . .
H53B H 0.1438 0.8515 0.7415 0.036 Uiso 1 1 calc GR . . . .
H53C H 0.2610 0.8536 0.7560 0.036 Uiso 1 1 calc GR . . . .
C34 C 0.2102(2) 0.38779(12) 0.53911(17) 0.0218(8) Uani 1 1 d . . . . .
H34 H 0.2774 0.4032 0.5444 0.026 Uiso 1 1 calc R . . . .
C41 C 0.0273(2) 0.74500(11) 0.97756(17) 0.0181(7) Uani 1 1 d . . . . .
H41 H -0.0297 0.7444 1.0029 0.022 Uiso 1 1 calc R . . . .
C62 C 0.0012(2) 0.61443(12) 0.96347(17) 0.0198(7) Uani 1 1 d . . . . .
C13 C 0.5191(2) 0.37126(11) 0.63879(16) 0.0160(7) Uani 1 1 d . . . . .
H13 H 0.5618 0.3462 0.6218 0.019 Uiso 1 1 calc R . . . .
C22 C 0.5621(2) 0.46674(12) 0.83590(16) 0.0183(7) Uani 1 1 d . . . . .
H22 H 0.5122 0.4413 0.8152 0.022 Uiso 1 1 calc R . . . .
C46 C 0.3789(2) 0.73196(11) 0.91686(17) 0.0169(7) Uani 1 1 d . . . . .
C20 C 0.5781(2) 0.56249(12) 0.81374(17) 0.0184(7) Uani 1 1 d . . . . .
H20 H 0.5962 0.5668 0.8645 0.022 Uiso 1 1 calc R . . . .
C64 C 0.0680(3) 0.60040(15) 1.09429(19) 0.0336(9) Uani 1 1 d . . . . .
H64A H 0.0267 0.6284 1.1093 0.050 Uiso 1 1 calc GR . . . .
H64B H 0.1284 0.5987 1.1276 0.050 Uiso 1 1 calc GR . . . .
H64C H 0.0324 0.5678 1.0958 0.050 Uiso 1 1 calc GR . . . .
C15 C 0.4921(2) 0.45720(11) 0.68219(15) 0.0123(6) Uani 1 1 d . . . . .
C55 C 0.4448(3) 0.76454(14) 1.04023(19) 0.0379(10) Uani 1 1 d . . . . .
H55A H 0.5130 0.7605 1.0295 0.057 Uiso 1 1 calc GR . . . .
H55B H 0.4412 0.7604 1.0927 0.057 Uiso 1 1 calc GR . . . .
H55C H 0.4213 0.7988 1.0250 0.057 Uiso 1 1 calc GR . . . .
C52 C 0.2052(3) 0.77101(13) 0.67065(17) 0.0288(8) Uani 1 1 d . . . . .
H52A H 0.2579 0.7912 0.6523 0.043 Uiso 1 1 calc GR . . . .
H52B H 0.1418 0.7822 0.6464 0.043 Uiso 1 1 calc GR . . . .
H52C H 0.2150 0.7345 0.6605 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.2527(2) 0.38086(11) 0.67736(17) 0.0155(7) Uani 1 1 d . . . . .
C67 C -0.1439(3) 0.71006(13) 0.8342(2) 0.0333(9) Uani 1 1 d . . . . .
H67 H -0.0878 0.7349 0.8375 0.040 Uiso 1 1 calc R . . . .
C27 C 0.5863(3) 0.56918(16) 0.54033(19) 0.0376(10) Uani 1 1 d . . . . .
H27A H 0.5861 0.6065 0.5478 0.056 Uiso 1 1 calc GR . . . .
H27B H 0.5727 0.5616 0.4882 0.056 Uiso 1 1 calc GR . . . .
H27C H 0.6507 0.5553 0.5584 0.056 Uiso 1 1 calc GR . . . .
C61 C -0.0629(3) 0.57265(13) 0.95577(19) 0.0290(9) Uani 1 1 d . . . . .
H61 H -0.0472 0.5423 0.9832 0.035 Uiso 1 1 calc R . . . .
C23 C 0.5436(3) 0.47672(14) 0.91469(18) 0.0363(10) Uani 1 1 d . . . . .
H23A H 0.5944 0.4997 0.9375 0.055 Uiso 1 1 calc GR . . . .
H23B H 0.5454 0.4441 0.9414 0.055 Uiso 1 1 calc GR . . . .
H23C H 0.4790 0.4927 0.9159 0.055 Uiso 1 1 calc GR . . . .
C63 C 0.0936(2) 0.61025(12) 1.01647(17) 0.0202(7) Uani 1 1 d . . . . .
H63 H 0.1290 0.6439 1.0163 0.024 Uiso 1 1 calc R . . . .
C31 C 0.0636(3) 0.34828(14) 0.6933(2) 0.0352(9) Uani 1 1 d . . . . .
H31 H -0.0008 0.3364 0.6987 0.042 Uiso 1 1 calc R . . . .
C57 C -0.0232(2) 0.65923(11) 0.92261(17) 0.0174(7) Uani 1 1 d . . . . .
C6 C -0.0897(3) 0.55634(15) 0.7141(2) 0.0360(9) Uani 1 1 d . . . . .
H6A H -0.1339 0.5818 0.6879 0.043 Uiso 1 1 calc R . . . .
H6B H -0.0651 0.5704 0.7624 0.043 Uiso 1 1 calc R . . . .
C36 C 0.3003(3) 0.37327(13) 0.81511(18) 0.0283(8) Uani 1 1 d . . . . .
H36 H 0.3576 0.3937 0.8016 0.034 Uiso 1 1 calc R . . . .
C33 C 0.1837(2) 0.37610(11) 0.61539(18) 0.0192(7) Uani 1 1 d . . . . .
C59 C -0.1727(3) 0.61837(14) 0.8703(2) 0.0325(9) Uani 1 1 d . . . . .
H59 H -0.2322 0.6194 0.8389 0.039 Uiso 1 1 calc R . . . .
C60 C -0.1483(3) 0.57433(14) 0.9095(2) 0.0338(9) Uani 1 1 d . . . . .
H60 H -0.1903 0.5452 0.9047 0.041 Uiso 1 1 calc R . . . .
C26 C 0.4061(3) 0.56519(15) 0.55396(19) 0.0351(9) Uani 1 1 d . . . . .
H26A H 0.3562 0.5477 0.5794 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.3935 0.5588 0.5014 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.4035 0.6022 0.5633 0.053 Uiso 1 1 calc GR . . . .
C66 C 0.1413(3) 0.42703(16) 0.4996(2) 0.0433(10) Uani 1 1 d . . . . .
H66A H 0.0742 0.4135 0.4947 0.065 Uiso 1 1 calc GR . . . .
H66B H 0.1618 0.4337 0.4511 0.065 Uiso 1 1 calc GR . . . .
H66C H 0.1437 0.4591 0.5277 0.065 Uiso 1 1 calc GR . . . .
C30 C 0.1305(3) 0.35369(14) 0.7540(2) 0.0322(9) Uani 1 1 d . . . . .
H30 H 0.1113 0.3463 0.8010 0.039 Uiso 1 1 calc R . . . .
C65 C 0.1626(3) 0.56854(13) 0.99330(18) 0.0259(8) Uani 1 1 d . . . . .
H65A H 0.1307 0.5349 0.9952 0.039 Uiso 1 1 calc GR . . . .
H65B H 0.2233 0.5686 1.0264 0.039 Uiso 1 1 calc GR . . . .
H65C H 0.1780 0.5753 0.9434 0.039 Uiso 1 1 calc GR . . . .
C29 C 0.2260(2) 0.36988(12) 0.74721(18) 0.0229(8) Uani 1 1 d . . . . .
C3 C 0.2889(2) 0.61951(12) 0.70974(18) 0.0202(7) Uani 1 1 d . . . . .
C1 C 0.1794(2) 0.63205(11) 0.81756(16) 0.0139(7) Uani 1 1 d . . . . .
C35 C 0.2144(3) 0.33975(14) 0.4924(2) 0.0400(10) Uani 1 1 d . . . . .
H35A H 0.2639 0.3161 0.5156 0.060 Uiso 1 1 calc GR . . . .
H35B H 0.2319 0.3493 0.4440 0.060 Uiso 1 1 calc GR . . . .
H35C H 0.1501 0.3229 0.4877 0.060 Uiso 1 1 calc GR . . . .
C56 C 0.4145(3) 0.66992(13) 1.0226(2) 0.0361(10) Uani 1 1 d . . . . .
H56A H 0.3691 0.6445 0.9988 0.054 Uiso 1 1 calc GR . . . .
H56B H 0.4153 0.6668 1.0757 0.054 Uiso 1 1 calc GR . . . .
H56C H 0.4807 0.6638 1.0086 0.054 Uiso 1 1 calc GR . . . .
C7 C -0.1413(4) 0.50666(19) 0.7219(3) 0.0665(15) Uani 1 1 d . . . . .
H7A H -0.1198 0.4908 0.7697 0.080 Uiso 1 1 calc R . . . .
H7B H -0.2131 0.5121 0.7184 0.080 Uiso 1 1 calc R . . . .
C4 C 0.3282(2) 0.57452(12) 0.84861(18) 0.0227(8) Uani 1 1 d . . . . .
C38 C 0.3377(4) 0.32054(18) 0.8374(3) 0.0711(17) Uani 1 1 d . . . . .
H38A H 0.2839 0.3000 0.8534 0.107 Uiso 1 1 calc GR . . . .
H38B H 0.3902 0.3236 0.8774 0.107 Uiso 1 1 calc GR . . . .
H38C H 0.3633 0.3037 0.7957 0.107 Uiso 1 1 calc GR . . . .
C69 C -0.2290(3) 0.73445(15) 0.8666(2) 0.0478(11) Uani 1 1 d . . . . .
H69A H -0.2849 0.7107 0.8624 0.072 Uiso 1 1 calc GR . . . .
H69B H -0.2475 0.7663 0.8404 0.072 Uiso 1 1 calc GR . . . .
H69C H -0.2102 0.7422 0.9182 0.072 Uiso 1 1 calc GR . . . .
C2 C 0.2916(2) 0.51774(11) 0.72922(16) 0.0148(7) Uani 1 1 d . . . . .
C9 C -0.0140(3) 0.48907(13) 0.6480(2) 0.0415(10) Uani 1 1 d . . . . .
H9A H 0.0359 0.4679 0.6769 0.050 Uiso 1 1 calc R . . . .
H9B H -0.0045 0.4859 0.5956 0.050 Uiso 1 1 calc R . . . .
C5 C 0.1420(3) 0.53251(12) 0.80329(18) 0.0220(8) Uani 1 1 d . . . . .
C37 C 0.2607(4) 0.40018(19) 0.8788(2) 0.0622(14) Uani 1 1 d . . . . .
H37A H 0.2324 0.4333 0.8625 0.093 Uiso 1 1 calc GR . . . .
H37B H 0.3142 0.4058 0.9175 0.093 Uiso 1 1 calc GR . . . .
H37C H 0.2099 0.3788 0.8974 0.093 Uiso 1 1 calc GR . . . .
C24 C 0.6638(2) 0.44220(12) 0.83402(18) 0.0254(8) Uani 1 1 d . . . . .
H24A H 0.6751 0.4349 0.7834 0.038 Uiso 1 1 calc GR . . . .
H24B H 0.6670 0.4101 0.8620 0.038 Uiso 1 1 calc GR . . . .
H24C H 0.7143 0.4659 0.8555 0.038 Uiso 1 1 calc GR . . . .
C68 C -0.1775(3) 0.69918(16) 0.7524(2) 0.0479(11) Uani 1 1 d . . . . .
H68A H -0.1244 0.6820 0.7300 0.072 Uiso 1 1 calc GR . . . .
H68B H -0.1934 0.7317 0.7271 0.072 Uiso 1 1 calc GR . . . .
H68C H -0.2356 0.6770 0.7486 0.072 Uiso 1 1 calc GR . . . .
C8 C -0.1155(4) 0.47292(19) 0.6615(3) 0.0745(16) Uani 1 1 d . . . . .
H8A H -0.1620 0.4779 0.6173 0.089 Uiso 1 1 calc R . . . .
H8B H -0.1166 0.4363 0.6761 0.089 Uiso 1 1 calc R . . . .
H14 H 0.624(2) 0.4277(11) 0.6557(16) 0.015(8) Uiso 1 1 d . . . . .
Cl2A Cl 0.1326(13) 0.5422(15) 0.5786(13) 0.040(5) Uani 0.078(11) 1 d . . P . .


_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 Al1 2.4541(10) . ?
Mn1 C3 1.837(4) . ?
Mn1 C1 1.894(3) . ?
Mn1 C4 1.829(3) . ?
Mn1 C2 1.898(3) . ?
Mn1 C5 1.815(4) . ?
Cl1 Al1 2.1582(12) . ?
Cl2 Al1 2.1724(19) . ?
Cl2 Cl2A 0.76(4) . ?
Al1 O4 1.900(2) . ?
Al1 Cl2A 2.060(16) . ?
O2 C4 1.143(4) . ?
O1 C3 1.146(4) . ?
O4 C6 1.476(4) . ?
O4 C9 1.474(4) . ?
O3 C5 1.156(4) . ?
N1 C10 1.401(4) . ?
N1 C2 1.162(4) . ?
N2 C39 1.402(4) . ?
N2 C1 1.160(4) . ?
C40 C39 1.398(4) . ?
C40 C41 1.388(4) . ?
C40 C57 1.500(4) . ?
C44 C45 1.499(4) . ?
C44 C39 1.406(4) . ?
C44 C43 1.395(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.382(4) . ?
C19 C20 1.376(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(4) . ?
C48 C47 1.381(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.398(4) . ?
C45 C50 1.411(4) . ?
C45 C46 1.403(4) . ?
C54 H54 1.0000 . ?
C54 C46 1.522(4) . ?
C54 C55 1.525(5) . ?
C54 C56 1.528(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(4) . ?
C14 C13 1.387(4) . ?
C14 C15 1.396(4) . ?
C14 H14 0.98(3) . ?
C10 C11 1.403(4) . ?
C10 C15 1.397(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.385(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.403(4) . ?
C11 C12 1.391(4) . ?
C11 C28 1.496(4) . ?
C16 C21 1.418(4) . ?
C16 C17 1.397(4) . ?
C16 C15 1.502(4) . ?
C58 C67 1.520(4) . ?
C58 C57 1.416(4) . ?
C58 C59 1.396(5) . ?
C25 H25 1.0000 . ?
C25 C17 1.518(4) . ?
C25 C27 1.522(5) . ?
C25 C26 1.528(5) . ?
C21 C22 1.520(4) . ?
C21 C20 1.391(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C51 H51 1.0000 . ?
C51 C50 1.529(4) . ?
C51 C53 1.535(4) . ?
C51 C52 1.524(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.370(5) . ?
C32 C33 1.391(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.380(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C33 1.518(5) . ?
C34 C66 1.524(5) . ?
C34 C35 1.522(5) . ?
C41 H41 0.9500 . ?
C62 C61 1.396(4) . ?
C62 C63 1.521(4) . ?
C62 C57 1.409(4) . ?
C13 H13 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.522(5) . ?
C22 C24 1.536(4) . ?
C20 H20 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C63 1.533(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C28 C33 1.411(4) . ?
C28 C29 1.403(4) . ?
C67 H67 1.0000 . ?
C67 C69 1.504(5) . ?
C67 C68 1.556(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C60 1.375(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C63 H63 1.0000 . ?
C63 C65 1.528(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.378(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.487(5) . ?
C36 H36 1.0000 . ?
C36 C29 1.532(5) . ?
C36 C38 1.507(5) . ?
C36 C37 1.514(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.378(5) . ?
C60 H60 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.391(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.487(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.497(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

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
C3 Mn1 Al1 76.49(10) . . ?
C3 Mn1 C1 89.60(13) . . ?
C3 Mn1 C2 91.33(13) . . ?
C1 Mn1 Al1 89.28(9) . . ?
C1 Mn1 C2 177.10(13) . . ?
C4 Mn1 Al1 174.59(10) . . ?
C4 Mn1 C3 100.32(15) . . ?
C4 Mn1 C1 86.31(13) . . ?
C4 Mn1 C2 90.82(13) . . ?
C2 Mn1 Al1 93.61(9) . . ?
C5 Mn1 Al1 81.67(11) . . ?
C5 Mn1 C3 158.14(14) . . ?
C5 Mn1 C1 91.11(13) . . ?
C5 Mn1 C4 101.53(15) . . ?
C5 Mn1 C2 89.05(13) . . ?
Cl2A Cl2 Al1 71.4(12) . . ?
Cl1 Al1 Mn1 115.83(5) . . ?
Cl1 Al1 Cl2 105.24(10) . . ?
Cl2 Al1 Mn1 119.50(6) . . ?
O4 Al1 Mn1 115.92(8) . . ?
O4 Al1 Cl1 97.84(8) . . ?
O4 Al1 Cl2 99.20(11) . . ?
O4 Al1 Cl2A 85.9(9) . . ?
Cl2A Al1 Mn1 113.1(6) . . ?
Cl2A Al1 Cl1 122.7(10) . . ?
Cl2A Al1 Cl2 20.5(11) . . ?
C6 O4 Al1 123.5(2) . . ?
C9 O4 Al1 124.2(2) . . ?
C9 O4 C6 110.6(3) . . ?
C2 N1 C10 168.1(3) . . ?
C1 N2 C39 172.4(3) . . ?
C39 C40 C57 121.3(3) . . ?
C41 C40 C39 117.2(3) . . ?
C41 C40 C57 121.3(3) . . ?
C39 C44 C45 121.2(3) . . ?
C43 C44 C45 121.6(3) . . ?
C43 C44 C39 117.0(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.5(3) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(3) . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C50 C45 C44 120.6(3) . . ?
C46 C45 C44 118.9(3) . . ?
C46 C45 C50 120.4(3) . . ?
C46 C54 H54 107.5 . . ?
C46 C54 C55 110.6(3) . . ?
C46 C54 C56 112.7(3) . . ?
C55 C54 H54 107.5 . . ?
C55 C54 C56 110.8(3) . . ?
C56 C54 H54 107.5 . . ?
N2 C39 C44 118.0(3) . . ?
C40 C39 N2 119.0(3) . . ?
C40 C39 C44 123.0(3) . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 121.1(3) . . ?
C50 C49 H49 119.5 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.5(18) . . ?
C15 C14 H14 119.9(18) . . ?
N1 C10 C11 118.7(3) . . ?
C15 C10 N1 118.6(3) . . ?
C15 C10 C11 122.6(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 C44 121.1(3) . . ?
C42 C43 H43 119.5 . . ?
C48 C47 H47 119.6 . . ?
C48 C47 C46 120.9(3) . . ?
C46 C47 H47 119.6 . . ?
C10 C11 C28 121.7(3) . . ?
C12 C11 C10 117.1(3) . . ?
C12 C11 C28 121.2(3) . . ?
C21 C16 C15 117.8(3) . . ?
C17 C16 C21 121.3(3) . . ?
C17 C16 C15 120.7(3) . . ?
C57 C58 C67 121.8(3) . . ?
C59 C58 C67 119.4(3) . . ?
C59 C58 C57 118.7(3) . . ?
C17 C25 H25 107.2 . . ?
C17 C25 C27 111.8(3) . . ?
C17 C25 C26 112.4(3) . . ?
C27 C25 H25 107.2 . . ?
C27 C25 C26 110.6(3) . . ?
C26 C25 H25 107.2 . . ?
C16 C21 C22 120.7(3) . . ?
C20 C21 C16 117.8(3) . . ?
C20 C21 C22 121.3(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C50 C51 H51 108.1 . . ?
C50 C51 C53 107.9(2) . . ?
C53 C51 H51 108.1 . . ?
C52 C51 H51 108.1 . . ?
C52 C51 C50 114.8(3) . . ?
C52 C51 C53 109.6(3) . . ?
C45 C50 C51 120.2(3) . . ?
C49 C50 C45 118.9(3) . . ?
C49 C50 C51 120.7(3) . . ?
C18 C17 C25 120.4(3) . . ?
C16 C17 C18 118.3(3) . . ?
C16 C17 C25 121.2(3) . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C43 C42 H42 119.9 . . ?
C41 C42 C43 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C33 C34 H34 107.2 . . ?
C33 C34 C66 112.4(3) . . ?
C33 C34 C35 112.6(3) . . ?
C66 C34 H34 107.2 . . ?
C35 C34 H34 107.2 . . ?
C35 C34 C66 109.8(3) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.5(3) . . ?
C42 C41 H41 119.3 . . ?
C61 C62 C63 118.9(3) . . ?
C61 C62 C57 118.6(3) . . ?
C57 C62 C63 122.6(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C21 C22 H22 107.6 . . ?
C21 C22 C23 115.1(3) . . ?
C21 C22 C24 109.2(3) . . ?
C23 C22 H22 107.6 . . ?
C23 C22 C24 109.5(3) . . ?
C24 C22 H22 107.6 . . ?
C45 C46 C54 122.7(3) . . ?
C47 C46 C45 118.6(3) . . ?
C47 C46 C54 118.6(3) . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
C14 C15 C10 118.0(3) . . ?
C14 C15 C16 122.6(3) . . ?
C10 C15 C16 119.3(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C33 C28 C11 119.7(3) . . ?
C29 C28 C11 119.7(3) . . ?
C29 C28 C33 120.5(3) . . ?
C58 C67 H67 109.0 . . ?
C58 C67 C68 112.2(3) . . ?
C69 C67 C58 110.4(3) . . ?
C69 C67 H67 109.0 . . ?
C69 C67 C68 107.3(3) . . ?
C68 C67 H67 109.0 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C62 C61 H61 119.2 . . ?
C60 C61 C62 121.6(3) . . ?
C60 C61 H61 119.2 . . ?
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 . . ?
C62 C63 C64 110.9(3) . . ?
C62 C63 H63 107.9 . . ?
C62 C63 C65 111.7(3) . . ?
C64 C63 H63 107.9 . . ?
C65 C63 C64 110.5(3) . . ?
C65 C63 H63 107.9 . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C58 C57 C40 120.8(3) . . ?
C62 C57 C40 119.1(3) . . ?
C62 C57 C58 120.1(3) . . ?
O4 C6 H6A 110.9 . . ?
O4 C6 H6B 110.9 . . ?
O4 C6 C7 104.2(3) . . ?
H6A C6 H6B 108.9 . . ?
C7 C6 H6A 110.9 . . ?
C7 C6 H6B 110.9 . . ?
C29 C36 H36 107.4 . . ?
C38 C36 H36 107.4 . . ?
C38 C36 C29 110.4(3) . . ?
C38 C36 C37 110.4(4) . . ?
C37 C36 H36 107.4 . . ?
C37 C36 C29 113.5(3) . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 C28 118.4(3) . . ?
C28 C33 C34 121.8(3) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.3(3) . . ?
C60 C59 H59 119.4 . . ?
C61 C60 C59 119.8(3) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C66 H66A 109.5 . . ?
C34 C66 H66B 109.5 . . ?
C34 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C31 C30 H30 119.6 . . ?
C31 C30 C29 120.7(3) . . ?
C29 C30 H30 119.6 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C28 C29 C36 121.5(3) . . ?
C30 C29 C28 118.7(3) . . ?
C30 C29 C36 119.7(3) . . ?
O1 C3 Mn1 178.3(3) . . ?
N2 C1 Mn1 174.7(3) . . ?
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 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C6 C7 H7A 110.3 . . ?
C6 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 C6 106.9(4) . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
O2 C4 Mn1 177.3(3) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N1 C2 Mn1 176.2(3) . . ?
O4 C9 H9A 110.9 . . ?
O4 C9 H9B 110.9 . . ?
O4 C9 C8 104.3(3) . . ?
H9A C9 H9B 108.9 . . ?
C8 C9 H9A 110.9 . . ?
C8 C9 H9B 110.9 . . ?
O3 C5 Mn1 179.1(3) . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C7 C8 C9 104.7(4) . . ?
C7 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
C9 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
Cl2 Cl2A Al1 88.1(17) . . ?

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 Al1 O4 C6 81.8(3) . . . . ?
Mn1 Al1 O4 C9 -82.1(3) . . . . ?
Cl1 Al1 O4 C6 -42.0(3) . . . . ?
Cl1 Al1 O4 C9 154.1(3) . . . . ?
Cl2 Al1 O4 C6 -148.9(3) . . . . ?
Cl2 Al1 O4 C9 47.2(3) . . . . ?
Al1 O4 C6 C7 -160.5(3) . . . . ?
Al1 O4 C9 C8 179.2(3) . . . . ?
O4 C6 C7 C8 -22.5(5) . . . . ?
O4 C9 C8 C7 -26.9(5) . . . . ?
N1 C10 C11 C12 179.2(3) . . . . ?
N1 C10 C11 C28 -3.0(4) . . . . ?
N1 C10 C15 C14 -178.2(3) . . . . ?
N1 C10 C15 C16 5.8(4) . . . . ?
C44 C45 C50 C49 -176.0(3) . . . . ?
C44 C45 C50 C51 9.6(4) . . . . ?
C44 C45 C46 C54 -6.5(4) . . . . ?
C44 C45 C46 C47 175.8(3) . . . . ?
C44 C43 C42 C41 -0.2(4) . . . . ?
C19 C18 C17 C16 0.7(5) . . . . ?
C19 C18 C17 C25 -179.1(3) . . . . ?
C48 C49 C50 C45 -0.4(4) . . . . ?
C48 C49 C50 C51 174.0(3) . . . . ?
C48 C47 C46 C45 0.8(4) . . . . ?
C48 C47 C46 C54 -176.9(3) . . . . ?
C18 C19 C20 C21 -2.8(5) . . . . ?
C45 C44 C39 N2 -3.7(4) . . . . ?
C45 C44 C39 C40 174.0(3) . . . . ?
C45 C44 C43 C42 -174.0(3) . . . . ?
C39 C40 C41 C42 1.0(4) . . . . ?
C39 C40 C57 C58 -102.2(4) . . . . ?
C39 C40 C57 C62 79.6(4) . . . . ?
C39 C44 C45 C50 78.5(4) . . . . ?
C39 C44 C45 C46 -100.3(3) . . . . ?
C39 C44 C43 C42 1.3(4) . . . . ?
C49 C48 C47 C46 1.5(5) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C10 C11 C28 C33 105.1(3) . . . . ?
C10 C11 C28 C29 -78.1(4) . . . . ?
C43 C44 C45 C50 -106.4(3) . . . . ?
C43 C44 C45 C46 74.9(4) . . . . ?
C43 C44 C39 N2 -179.1(2) . . . . ?
C43 C44 C39 C40 -1.4(4) . . . . ?
C43 C42 C41 C40 -1.0(5) . . . . ?
C47 C48 C49 C50 -1.7(5) . . . . ?
C11 C10 C15 C14 4.2(4) . . . . ?
C11 C10 C15 C16 -171.7(3) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
C11 C28 C33 C32 176.3(3) . . . . ?
C11 C28 C33 C34 -3.4(4) . . . . ?
C11 C28 C29 C36 1.5(4) . . . . ?
C11 C28 C29 C30 -176.0(3) . . . . ?
C16 C21 C22 C23 -153.0(3) . . . . ?
C16 C21 C22 C24 83.4(3) . . . . ?
C16 C21 C20 C19 0.5(5) . . . . ?
C58 C59 C60 C61 0.7(6) . . . . ?
C21 C16 C17 C18 -3.1(5) . . . . ?
C21 C16 C17 C25 176.7(3) . . . . ?
C21 C16 C15 C14 -92.7(4) . . . . ?
C21 C16 C15 C10 83.1(3) . . . . ?
C12 C11 C28 C33 -77.1(4) . . . . ?
C12 C11 C28 C29 99.7(3) . . . . ?
C50 C45 C46 C54 174.7(3) . . . . ?
C50 C45 C46 C47 -2.9(4) . . . . ?
C17 C16 C21 C22 -173.8(3) . . . . ?
C17 C16 C21 C20 2.5(4) . . . . ?
C17 C16 C15 C14 91.5(4) . . . . ?
C17 C16 C15 C10 -92.7(4) . . . . ?
C32 C31 C30 C29 -1.6(6) . . . . ?
C53 C51 C50 C45 79.0(3) . . . . ?
C53 C51 C50 C49 -95.3(3) . . . . ?
C41 C40 C39 N2 177.9(3) . . . . ?
C41 C40 C39 C44 0.2(4) . . . . ?
C41 C40 C57 C58 81.3(4) . . . . ?
C41 C40 C57 C62 -96.9(4) . . . . ?
C62 C61 C60 C59 -0.9(6) . . . . ?
C13 C14 C15 C10 -2.3(4) . . . . ?
C13 C14 C15 C16 173.6(3) . . . . ?
C22 C21 C20 C19 176.7(3) . . . . ?
C46 C45 C50 C49 2.7(4) . . . . ?
C46 C45 C50 C51 -171.7(3) . . . . ?
C20 C19 C18 C17 2.2(5) . . . . ?
C20 C21 C22 C23 30.8(4) . . . . ?
C20 C21 C22 C24 -92.7(3) . . . . ?
C15 C14 C13 C12 -0.5(4) . . . . ?
C15 C10 C11 C12 -3.3(4) . . . . ?
C15 C10 C11 C28 174.5(3) . . . . ?
C15 C16 C21 C22 10.4(4) . . . . ?
C15 C16 C21 C20 -173.3(3) . . . . ?
C15 C16 C17 C18 172.6(3) . . . . ?
C15 C16 C17 C25 -7.6(4) . . . . ?
C55 C54 C46 C45 -114.2(3) . . . . ?
C55 C54 C46 C47 63.4(4) . . . . ?
C52 C51 C50 C45 -158.4(3) . . . . ?
C52 C51 C50 C49 27.3(4) . . . . ?
C28 C11 C12 C13 -177.4(3) . . . . ?
C67 C58 C57 C40 -1.9(5) . . . . ?
C67 C58 C57 C62 176.2(3) . . . . ?
C67 C58 C59 C60 -177.1(4) . . . . ?
C27 C25 C17 C18 50.4(4) . . . . ?
C27 C25 C17 C16 -129.4(3) . . . . ?
C61 C62 C63 C64 -59.9(4) . . . . ?
C61 C62 C63 C65 63.8(4) . . . . ?
C61 C62 C57 C40 179.1(3) . . . . ?
C61 C62 C57 C58 0.9(5) . . . . ?
C63 C62 C61 C60 179.1(3) . . . . ?
C63 C62 C57 C40 0.2(5) . . . . ?
C63 C62 C57 C58 -178.0(3) . . . . ?
C31 C32 C33 C34 178.9(3) . . . . ?
C31 C32 C33 C28 -0.8(5) . . . . ?
C31 C30 C29 C28 0.3(5) . . . . ?
C31 C30 C29 C36 -177.3(3) . . . . ?
C57 C40 C39 N2 1.4(4) . . . . ?
C57 C40 C39 C44 -176.4(3) . . . . ?
C57 C40 C41 C42 177.6(3) . . . . ?
C57 C58 C67 C69 -107.8(4) . . . . ?
C57 C58 C67 C68 132.7(4) . . . . ?
C57 C58 C59 C60 0.2(6) . . . . ?
C57 C62 C61 C60 0.1(5) . . . . ?
C57 C62 C63 C64 119.0(3) . . . . ?
C57 C62 C63 C65 -117.3(3) . . . . ?
C6 O4 C9 C8 13.5(4) . . . . ?
C6 C7 C8 C9 31.2(6) . . . . ?
C33 C32 C31 C30 1.8(5) . . . . ?
C33 C28 C29 C36 178.2(3) . . . . ?
C33 C28 C29 C30 0.7(5) . . . . ?
C59 C58 C67 C69 69.5(5) . . . . ?
C59 C58 C67 C68 -50.1(5) . . . . ?
C59 C58 C57 C40 -179.2(3) . . . . ?
C59 C58 C57 C62 -1.1(5) . . . . ?
C26 C25 C17 C18 -74.8(4) . . . . ?
C26 C25 C17 C16 105.4(3) . . . . ?
C66 C34 C33 C32 54.8(4) . . . . ?
C66 C34 C33 C28 -125.6(3) . . . . ?
C29 C28 C33 C32 -0.5(4) . . . . ?
C29 C28 C33 C34 179.9(3) . . . . ?
C35 C34 C33 C32 -69.9(4) . . . . ?
C35 C34 C33 C28 109.8(3) . . . . ?
C56 C54 C46 C45 121.2(3) . . . . ?
C56 C54 C46 C47 -61.2(4) . . . . ?
C38 C36 C29 C28 -100.0(4) . . . . ?
C38 C36 C29 C30 77.4(5) . . . . ?
C2 N1 C10 C11 168.6(13) . . . . ?
C2 N1 C10 C15 -9.0(15) . . . . ?
C9 O4 C6 C7 5.3(4) . . . . ?
C37 C36 C29 C28 135.4(4) . . . . ?
C37 C36 C29 C30 -47.2(5) . . . . ?
Cl2A Al1 O4 C6 -164.5(10) . . . . ?
Cl2A Al1 O4 C9 31.6(10) . . . . ?

_olex2_submission_original_sample_id JFig1032
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT220_jfig1032_p21c       
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        6.3 Ratio 
RESPONSE: disordered isopropyl group
;
# end Validation Reply Form
####################################################################### 
# 
# 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_jfig947_new_a
_database_code_depnum_ccdc_archive 'CCDC 1538895'
_audit_update_record             
;
2017-03-20 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;
_audit_creation_date             2016-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            Mn(BiCl2)(CO)3(CNArDipp2)2
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C65 H74 Bi Cl2 Mn N2 O3, C4 H8 O, C4 H7 O'
_chemical_formula_sum            'C73 H89 Bi Cl2 Mn N2 O5'
_chemical_formula_weight         1409.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.0881(10)
_cell_length_b                   16.5315(9)
_cell_length_c                   24.8358(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.3620(10)
_cell_angle_gamma                90
_cell_volume                     6765.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7709
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.370
_cell_measurement_theta_min      2.353
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.913
_exptl_absorpt_correction_T_max  0.0186
_exptl_absorpt_correction_T_min  0.0056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014) was used for absorption correction. wR2(int) was 0.0832 before and 0.0511 after correction. The Ratio of minimum to maximum transmission is 0.3011. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2892
_exptl_crystal_recrystallization_method 
'grown from saturated THF solution at -40C'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40804
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.450
_diffrn_reflns_theta_min         1.236
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9740
_reflns_number_total             12473
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.586
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         12473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1098P)²+15.7200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1873
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C60(H60), C30(H30), C63(H63), C33(H33), C51(H51), C18(H18), C21(H21), C48(H48)
2.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C4S(H4SA,H4SB), C3S(H3SA,H3SB), C6S(H6SA,H6SB), C5S(H5SA,
 H5SB), C7S(H7SA,H7SB), C2S(H2SA,H2SB)
2.c Aromatic/amide H refined with riding coordinates:
 C56(H56), C10(H10), C39(H39), C28(H28), C46(H46), C58(H58), C38(H38),
 C27(H27), C44(H44), C9(H9), C26(H26), C8(H8), C45(H45), C40(H40), C57(H57),
 C14(H14), C16(H16), C15(H15), C8S(H8S)
2.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C31(H31A,H31B,H31C), C62(H62A,H62B,H62C), C53(H53A,H53B,
 H53C), C65(H65A,H65B,H65C), C32(H32A,H32B,H32C), C23(H23A,H23B,H23C), C52(H52A,
 H52B,H52C), C35(H35A,H35B,H35C), C64(H64A,H64B,H64C), C34(H34A,H34B,H34C),
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C50(H50A,H50B,
 H50C), C49(H49A,H49B,H49C)
;
_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
Bi1 Bi 0.22912(2) 0.73579(2) 0.41692(2) 0.04102(13) Uani 1 1 d . . . . .
Mn1 Mn 0.27737(5) 0.66572(6) 0.33331(4) 0.0260(2) Uani 1 1 d . . . . .
Cl1 Cl 0.28339(14) 0.87565(13) 0.41373(9) 0.0522(5) Uani 1 1 d . . . . .
Cl2 Cl 0.33571(13) 0.69424(13) 0.50249(8) 0.0506(5) Uani 1 1 d . . . . .
N2 N 0.1356(3) 0.5512(3) 0.3288(2) 0.0232(11) Uani 1 1 d . . . . .
O1S O 0.1147(3) 0.8672(3) 0.5700(2) 0.0431(12) Uani 1 1 d . . . . .
O2 O 0.3195(3) 0.5762(4) 0.2413(2) 0.0466(13) Uani 1 1 d . . . . .
O1 O 0.3891(3) 0.5607(3) 0.4182(2) 0.0416(12) Uani 1 1 d . . . . .
N1 N 0.4097(3) 0.7933(3) 0.3410(2) 0.0242(11) Uani 1 1 d . . . . .
O3 O 0.1731(4) 0.7741(4) 0.2580(3) 0.0541(16) Uani 1 1 d . . . . .
C42 C 0.3904(4) 0.9079(4) 0.2525(3) 0.0258(13) Uani 1 1 d . . . . .
C54 C 0.5508(4) 0.7752(4) 0.4303(3) 0.0249(13) Uani 1 1 d . . . . .
C6 C 0.0755(3) 0.4942(4) 0.3295(3) 0.0232(13) Uani 1 1 d . . . . .
C7 C 0.0334(4) 0.5016(4) 0.3711(3) 0.0242(13) Uani 1 1 d . . . . .
C5 C 0.1891(4) 0.5946(4) 0.3305(2) 0.0242(13) Uani 1 1 d . . . . .
C43 C 0.3228(4) 0.9554(4) 0.2559(3) 0.0279(14) Uani 1 1 d . . . . .
C11 C 0.0604(4) 0.4318(4) 0.2910(3) 0.0239(13) Uani 1 1 d . . . . .
C41 C 0.4641(4) 0.9059(4) 0.3012(3) 0.0257(13) Uani 1 1 d . . . . .
C24 C 0.0525(4) 0.5716(4) 0.4122(3) 0.0252(13) Uani 1 1 d . . . . .
C29 C 0.0112(4) 0.6445(4) 0.3986(3) 0.0268(13) Uani 1 1 d . . . . .
C12 C 0.1052(4) 0.4249(4) 0.2477(3) 0.0262(13) Uani 1 1 d . . . . .
C59 C 0.5436(4) 0.7935(4) 0.4838(3) 0.0293(14) Uani 1 1 d . . . . .
C37 C 0.5439(4) 0.8412(4) 0.3878(3) 0.0250(13) Uani 1 1 d . . . . .
C55 C 0.5658(4) 0.6954(4) 0.4156(3) 0.0291(14) Uani 1 1 d . . . . .
C1 C 0.3611(4) 0.7449(4) 0.3394(3) 0.0276(14) Uani 1 1 d . . . . .
C56 C 0.5708(4) 0.6345(4) 0.4557(3) 0.0320(15) Uani 1 1 d . . . . .
H56 H 0.5790 0.5812 0.4466 0.038 Uiso 1 1 calc R . . . .
C60 C 0.5295(4) 0.8796(4) 0.5021(3) 0.0337(15) Uani 1 1 d . . . . .
H60 H 0.5072 0.9118 0.4684 0.040 Uiso 1 1 calc R . . . .
C36 C 0.4731(4) 0.8480(4) 0.3440(3) 0.0245(13) Uani 1 1 d . . . . .
C10 C -0.0001(4) 0.3764(4) 0.2943(3) 0.0305(14) Uani 1 1 d . . . . .
H10 H -0.0133 0.3349 0.2682 0.037 Uiso 1 1 calc R . . . .
C25 C 0.1093(4) 0.5594(4) 0.4639(2) 0.0235(13) Uani 1 1 d . . . . .
C39 C 0.6004(4) 0.9507(4) 0.3469(3) 0.0327(15) Uani 1 1 d . . . . .
H39 H 0.6431 0.9862 0.3483 0.039 Uiso 1 1 calc R . . . .
C47 C 0.3906(4) 0.8645(4) 0.2048(3) 0.0313(14) Uani 1 1 d . . . . .
O2S O 0.7894(4) 0.8316(4) 0.4773(3) 0.0703(19) Uani 1 1 d . . . . .
C28 C 0.0253(4) 0.7055(4) 0.4387(3) 0.0325(15) Uani 1 1 d . . . . .
H28 H -0.0024 0.7542 0.4306 0.039 Uiso 1 1 calc R . . . .
C30 C -0.0477(4) 0.6586(4) 0.3416(3) 0.0301(14) Uani 1 1 d . . . . .
H30 H -0.0478 0.6100 0.3190 0.036 Uiso 1 1 calc R . . . .
C46 C 0.3218(4) 0.8686(5) 0.1589(3) 0.0371(16) Uani 1 1 d . . . . .
H46 H 0.3215 0.8404 0.1265 0.045 Uiso 1 1 calc R . . . .
C58 C 0.5503(4) 0.7296(4) 0.5224(3) 0.0336(15) Uani 1 1 d . . . . .
H58 H 0.5456 0.7403 0.5582 0.040 Uiso 1 1 calc R . . . .
C38 C 0.6078(4) 0.8929(4) 0.3880(3) 0.0270(13) Uani 1 1 d . . . . .
H38 H 0.6559 0.8887 0.4161 0.032 Uiso 1 1 calc R . . . .
C13 C 0.0736(4) 0.4600(4) 0.1943(3) 0.0322(15) Uani 1 1 d . . . . .
C63 C 0.5800(4) 0.6763(4) 0.3591(3) 0.0303(14) Uani 1 1 d . . . . .
H63 H 0.5509 0.7167 0.3324 0.036 Uiso 1 1 calc R . . . .
C27 C 0.0799(4) 0.6947(4) 0.4901(3) 0.0326(15) Uani 1 1 d . . . . .
H27 H 0.0886 0.7359 0.5165 0.039 Uiso 1 1 calc R . . . .
C33 C 0.1537(4) 0.4798(4) 0.4785(3) 0.0288(14) Uani 1 1 d . . . . .
H33 H 0.1405 0.4461 0.4449 0.035 Uiso 1 1 calc R . . . .
C44 C 0.2558(4) 0.9567(4) 0.2092(3) 0.0348(16) Uani 1 1 d . . . . .
H44 H 0.2105 0.9873 0.2103 0.042 Uiso 1 1 calc R . . . .
C17 C 0.1793(4) 0.3823(4) 0.2599(3) 0.0279(14) Uani 1 1 d . . . . .
C9 C -0.0405(4) 0.3818(4) 0.3353(3) 0.0335(15) Uani 1 1 d . . . . .
H9 H -0.0794 0.3434 0.3373 0.040 Uiso 1 1 calc R . . . .
C4 C 0.3038(4) 0.6109(4) 0.2762(3) 0.0322(15) Uani 1 1 d . . . . .
C26 C 0.1216(4) 0.6225(4) 0.5025(3) 0.0296(14) Uani 1 1 d . . . . .
H26 H 0.1586 0.6159 0.5372 0.036 Uiso 1 1 calc R . . . .
C8 C -0.0232(4) 0.4449(4) 0.3739(3) 0.0284(14) Uani 1 1 d . . . . .
H8 H -0.0503 0.4483 0.4017 0.034 Uiso 1 1 calc R . . . .
C45 C 0.2553(4) 0.9131(5) 0.1610(3) 0.0400(17) Uani 1 1 d . . . . .
H45 H 0.2100 0.9143 0.1304 0.048 Uiso 1 1 calc R . . . .
C40 C 0.5302(4) 0.9566(4) 0.3034(3) 0.0288(14) Uani 1 1 d . . . . .
H40 H 0.5273 0.9948 0.2754 0.035 Uiso 1 1 calc R . . . .
C57 C 0.5637(4) 0.6522(4) 0.5079(3) 0.0356(16) Uani 1 1 d . . . . .
H57 H 0.5681 0.6109 0.5339 0.043 Uiso 1 1 calc R . . . .
C51 C 0.3234(4) 1.0052(4) 0.3063(3) 0.0328(15) Uani 1 1 d . . . . .
H51 H 0.3544 0.9758 0.3394 0.039 Uiso 1 1 calc R . . . .
C14 C 0.1179(4) 0.4513(5) 0.1544(3) 0.0368(16) Uani 1 1 d . . . . .
H14 H 0.0985 0.4751 0.1195 0.044 Uiso 1 1 calc R . . . .
C61 C 0.4704(5) 0.8840(5) 0.5380(3) 0.0433(18) Uani 1 1 d . . . . .
H61A H 0.4206 0.8577 0.5191 0.065 Uiso 1 1 calc GR . . . .
H61B H 0.4597 0.9397 0.5445 0.065 Uiso 1 1 calc GR . . . .
H61C H 0.4935 0.8576 0.5730 0.065 Uiso 1 1 calc GR . . . .
C2 C 0.3465(4) 0.6024(4) 0.3876(3) 0.0335(15) Uani 1 1 d . . . . .
C16 C 0.2198(4) 0.3745(4) 0.2192(3) 0.0342(15) Uani 1 1 d . . . . .
H16 H 0.2686 0.3462 0.2270 0.041 Uiso 1 1 calc R . . . .
C31 C -0.0200(5) 0.7308(5) 0.3115(3) 0.0403(17) Uani 1 1 d . . . . .
H31A H -0.0224 0.7797 0.3318 0.061 Uiso 1 1 calc GR . . . .
H31B H -0.0552 0.7356 0.2744 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.0347 0.7220 0.3095 0.061 Uiso 1 1 calc GR . . . .
C62 C 0.6111(5) 0.9176(5) 0.5337(3) 0.0425(18) Uani 1 1 d . . . . .
H62A H 0.6352 0.8858 0.5662 0.064 Uiso 1 1 calc GR . . . .
H62B H 0.6021 0.9717 0.5449 0.064 Uiso 1 1 calc GR . . . .
H62C H 0.6469 0.9191 0.5098 0.064 Uiso 1 1 calc GR . . . .
C53 C 0.3659(5) 1.0867(4) 0.3038(3) 0.0392(17) Uani 1 1 d . . . . .
H53A H 0.4184 1.0772 0.2979 0.059 Uiso 1 1 calc GR . . . .
H53B H 0.3719 1.1152 0.3383 0.059 Uiso 1 1 calc GR . . . .
H53C H 0.3338 1.1185 0.2736 0.059 Uiso 1 1 calc GR . . . .
C3 C 0.2083(5) 0.7374(5) 0.2846(4) 0.045(2) Uani 1 1 d . . . . .
C18 C 0.2146(4) 0.3438(5) 0.3168(3) 0.0374(16) Uani 1 1 d . . . . .
H18 H 0.1705 0.3420 0.3353 0.045 Uiso 1 1 calc R . . . .
C1S C 0.1240(6) 0.9126(5) 0.5245(4) 0.052(2) Uani 1 1 d . . . . .
H1SA H 0.0874 0.9586 0.5180 0.063 Uiso 1 1 calc R . . . .
H1SB H 0.1122 0.8797 0.4910 0.063 Uiso 1 1 calc R . . . .
C21 C -0.0049(4) 0.5086(5) 0.1809(3) 0.0433(19) Uani 1 1 d . . . . .
H21 H -0.0339 0.4948 0.2089 0.052 Uiso 1 1 calc R . . . .
C65 C 0.5485(5) 0.5929(5) 0.3372(3) 0.0442(18) Uani 1 1 d . . . . .
H65A H 0.5815 0.5519 0.3597 0.066 Uiso 1 1 calc GR . . . .
H65B H 0.5510 0.5873 0.2993 0.066 Uiso 1 1 calc GR . . . .
H65C H 0.4934 0.5870 0.3390 0.066 Uiso 1 1 calc GR . . . .
C15 C 0.1887(4) 0.4088(5) 0.1658(3) 0.0363(16) Uani 1 1 d . . . . .
H15 H 0.2164 0.4024 0.1385 0.044 Uiso 1 1 calc R . . . .
C32 C -0.1355(4) 0.6727(5) 0.3461(3) 0.0438(19) Uani 1 1 d . . . . .
H32A H -0.1533 0.6261 0.3627 0.066 Uiso 1 1 calc GR . . . .
H32B H -0.1708 0.6813 0.3095 0.066 Uiso 1 1 calc GR . . . .
H32C H -0.1366 0.7194 0.3689 0.066 Uiso 1 1 calc GR . . . .
C23 C -0.0606(5) 0.4868(6) 0.1231(3) 0.054(2) Uani 1 1 d . . . . .
H23A H -0.0350 0.5025 0.0946 0.081 Uiso 1 1 calc GR . . . .
H23B H -0.1113 0.5149 0.1175 0.081 Uiso 1 1 calc GR . . . .
H23C H -0.0703 0.4295 0.1211 0.081 Uiso 1 1 calc GR . . . .
C48 C 0.4624(4) 0.8128(5) 0.2007(3) 0.0416(18) Uani 1 1 d . . . . .
H48 H 0.5033 0.8154 0.2368 0.050 Uiso 1 1 calc R . . . .
C52 C 0.2386(5) 1.0222(5) 0.3135(3) 0.0421(18) Uani 1 1 d . . . . .
H52A H 0.2107 1.0594 0.2853 0.063 Uiso 1 1 calc GR . . . .
H52B H 0.2434 1.0453 0.3497 0.063 Uiso 1 1 calc GR . . . .
H52C H 0.2086 0.9725 0.3102 0.063 Uiso 1 1 calc GR . . . .
C35 C 0.1251(5) 0.4352(5) 0.5233(3) 0.0438(18) Uani 1 1 d . . . . .
H35A H 0.1416 0.4646 0.5578 0.066 Uiso 1 1 calc GR . . . .
H35B H 0.1487 0.3821 0.5283 0.066 Uiso 1 1 calc GR . . . .
H35C H 0.0670 0.4308 0.5121 0.066 Uiso 1 1 calc GR . . . .
C4S C 0.1944(6) 0.8500(6) 0.6060(4) 0.063(3) Uani 1 1 d . . . . .
H4SA H 0.1993 0.7930 0.6155 0.076 Uiso 1 1 calc R . . . .
H4SB H 0.2037 0.8811 0.6403 0.076 Uiso 1 1 calc R . . . .
C3S C 0.2539(6) 0.8727(6) 0.5751(5) 0.068(3) Uani 1 1 d . . . . .
H3SA H 0.2642 0.8281 0.5525 0.082 Uiso 1 1 calc R . . . .
H3SB H 0.3048 0.8900 0.6003 0.082 Uiso 1 1 calc R . . . .
C64 C 0.6713(4) 0.6834(6) 0.3622(3) 0.0452(19) Uani 1 1 d . . . . .
H64A H 0.6917 0.7341 0.3791 0.068 Uiso 1 1 calc GR . . . .
H64B H 0.6786 0.6807 0.3253 0.068 Uiso 1 1 calc GR . . . .
H64C H 0.7003 0.6398 0.3843 0.068 Uiso 1 1 calc GR . . . .
C34 C 0.2459(5) 0.4914(5) 0.4962(4) 0.055(2) Uani 1 1 d . . . . .
H34A H 0.2622 0.5223 0.4683 0.082 Uiso 1 1 calc GR . . . .
H34B H 0.2720 0.4395 0.5001 0.082 Uiso 1 1 calc GR . . . .
H34C H 0.2612 0.5196 0.5312 0.082 Uiso 1 1 calc GR . . . .
C6S C 0.8443(6) 0.7623(6) 0.5618(4) 0.058(2) Uani 1 1 d . . . . .
H6SA H 0.8521 0.7072 0.5755 0.069 Uiso 1 1 calc R . . . .
H6SB H 0.8399 0.7979 0.5919 0.069 Uiso 1 1 calc R . . . .
C20 C 0.2430(6) 0.2589(5) 0.3149(4) 0.051(2) Uani 1 1 d . . . . .
H20A H 0.2008 0.2274 0.2907 0.077 Uiso 1 1 calc GR . . . .
H20B H 0.2563 0.2363 0.3518 0.077 Uiso 1 1 calc GR . . . .
H20C H 0.2903 0.2584 0.3008 0.077 Uiso 1 1 calc GR . . . .
C5S C 0.7721(5) 0.7690(6) 0.5131(5) 0.058(2) Uani 1 1 d . . . . .
H5SA H 0.7620 0.7180 0.4932 0.070 Uiso 1 1 calc R . . . .
H5SB H 0.7245 0.7831 0.5254 0.070 Uiso 1 1 calc R . . . .
C22 C 0.0120(6) 0.5987(6) 0.1851(4) 0.062(3) Uani 1 1 d . . . . .
H22A H 0.0490 0.6106 0.2206 0.092 Uiso 1 1 calc GR . . . .
H22B H -0.0378 0.6275 0.1815 0.092 Uiso 1 1 calc GR . . . .
H22C H 0.0357 0.6149 0.1558 0.092 Uiso 1 1 calc GR . . . .
C7S C 0.9120(5) 0.7887(6) 0.5367(4) 0.055(2) Uani 1 1 d . . . . .
H7SA H 0.9561 0.8136 0.5645 0.066 Uiso 1 1 calc R . . . .
H7SB H 0.9330 0.7433 0.5201 0.066 Uiso 1 1 calc R . . . .
C2S C 0.2123(6) 0.9414(6) 0.5393(4) 0.060(2) Uani 1 1 d . . . . .
H2SA H 0.2318 0.9477 0.5063 0.072 Uiso 1 1 calc R . . . .
H2SB H 0.2192 0.9919 0.5599 0.072 Uiso 1 1 calc R . . . .
C8S C 0.8712(6) 0.8481(7) 0.4935(4) 0.068(3) Uani 1 1 d . . . . .
H8S H 0.8969 0.8897 0.4796 0.082 Uiso 1 1 calc R . . . .
C19 C 0.2805(7) 0.3934(6) 0.3532(4) 0.078(4) Uani 1 1 d . . . . .
H19A H 0.3218 0.4033 0.3343 0.117 Uiso 1 1 calc GR . . . .
H19B H 0.3035 0.3649 0.3874 0.117 Uiso 1 1 calc GR . . . .
H19C H 0.2586 0.4441 0.3613 0.117 Uiso 1 1 calc GR . . . .
C50 C 0.5006(6) 0.8477(8) 0.1557(5) 0.082(4) Uani 1 1 d . . . . .
H50A H 0.4624 0.8434 0.1197 0.124 Uiso 1 1 calc GR . . . .
H50B H 0.5487 0.8177 0.1557 0.124 Uiso 1 1 calc GR . . . .
H50C H 0.5143 0.9035 0.1638 0.124 Uiso 1 1 calc GR . . . .
C49 C 0.4397(7) 0.7259(6) 0.1888(7) 0.093(4) Uani 1 1 d . . . . .
H49A H 0.4226 0.7033 0.2195 0.140 Uiso 1 1 calc GR . . . .
H49B H 0.4858 0.6964 0.1840 0.140 Uiso 1 1 calc GR . . . .
H49C H 0.3961 0.7222 0.1554 0.140 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
Bi1 Mn1 2.6909(10) . ?
Bi1 Cl1 2.500(2) . ?
Bi1 Cl2 2.501(2) . ?
Mn1 C5 1.899(7) . ?
Mn1 C1 1.915(7) . ?
Mn1 C4 1.836(8) . ?
Mn1 C2 1.862(7) . ?
Mn1 C3 1.872(11) . ?
N2 C6 1.398(8) . ?
N2 C5 1.153(8) . ?
O1S C1S 1.402(10) . ?
O1S C4S 1.446(10) . ?
O2 C4 1.130(9) . ?
O1 C2 1.136(8) . ?
N1 C1 1.146(8) . ?
N1 C36 1.399(8) . ?
O3 C3 0.977(10) . ?
C42 C43 1.419(9) . ?
C42 C41 1.498(8) . ?
C42 C47 1.384(9) . ?
C54 C59 1.400(10) . ?
C54 C37 1.500(9) . ?
C54 C55 1.410(9) . ?
C6 C7 1.412(9) . ?
C6 C11 1.384(9) . ?
C7 C24 1.521(9) . ?
C7 C8 1.361(9) . ?
C43 C44 1.398(9) . ?
C43 C51 1.496(9) . ?
C11 C12 1.481(9) . ?
C11 C10 1.399(9) . ?
C41 C36 1.407(9) . ?
C41 C40 1.396(9) . ?
C24 C29 1.391(9) . ?
C24 C25 1.403(8) . ?
C29 C28 1.391(9) . ?
C29 C30 1.522(9) . ?
C12 C13 1.417(9) . ?
C12 C17 1.411(9) . ?
C59 C60 1.532(10) . ?
C59 C58 1.411(10) . ?
C37 C36 1.402(9) . ?
C37 C38 1.385(9) . ?
C55 C56 1.403(9) . ?
C55 C63 1.519(10) . ?
C56 H56 0.9300 . ?
C56 C57 1.364(10) . ?
C60 H60 0.9800 . ?
C60 C61 1.515(10) . ?
C60 C62 1.542(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.378(10) . ?
C25 C33 1.515(9) . ?
C25 C26 1.394(9) . ?
C39 H39 0.9300 . ?
C39 C38 1.379(9) . ?
C39 C40 1.388(9) . ?
C47 C46 1.407(9) . ?
C47 C48 1.520(10) . ?
O2S C5S 1.445(12) . ?
O2S C8S 1.376(12) . ?
C28 H28 0.9300 . ?
C28 C27 1.380(10) . ?
C30 H30 0.9800 . ?
C30 C31 1.549(10) . ?
C30 C32 1.550(10) . ?
C46 H46 0.9300 . ?
C46 C45 1.365(10) . ?
C58 H58 0.9300 . ?
C58 C57 1.365(10) . ?
C38 H38 0.9300 . ?
C13 C14 1.403(10) . ?
C13 C21 1.524(10) . ?
C63 H63 0.9800 . ?
C63 C65 1.527(10) . ?
C63 C64 1.546(9) . ?
C27 H27 0.9300 . ?
C27 C26 1.382(10) . ?
C33 H33 0.9800 . ?
C33 C35 1.518(10) . ?
C33 C34 1.531(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.396(10) . ?
C17 C16 1.374(10) . ?
C17 C18 1.521(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.393(9) . ?
C26 H26 0.9300 . ?
C8 H8 0.9300 . ?
C45 H45 0.9300 . ?
C40 H40 0.9300 . ?
C57 H57 0.9300 . ?
C51 H51 0.9800 . ?
C51 C53 1.540(10) . ?
C51 C52 1.532(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.363(10) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.411(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C20 1.490(11) . ?
C18 C19 1.490(11) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C1S C2S 1.532(13) . ?
C21 H21 0.9800 . ?
C21 C23 1.540(10) . ?
C21 C22 1.516(13) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C15 H15 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C48 H48 0.9800 . ?
C48 C50 1.547(14) . ?
C48 C49 1.497(14) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C4S C3S 1.476(15) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C3S C2S 1.500(14) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C6S H6SA 0.9700 . ?
C6S H6SB 0.9700 . ?
C6S C5S 1.485(13) . ?
C6S C7S 1.517(13) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C7S H7SA 0.9700 . ?
C7S H7SB 0.9700 . ?
C7S C8S 1.484(13) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C8S H8S 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Bi1 Mn1 100.46(5) . . ?
Cl1 Bi1 Cl2 95.06(7) . . ?
Cl2 Bi1 Mn1 103.56(6) . . ?
C5 Mn1 Bi1 83.81(18) . . ?
C5 Mn1 C1 174.5(3) . . ?
C1 Mn1 Bi1 91.1(2) . . ?
C4 Mn1 Bi1 175.0(2) . . ?
C4 Mn1 C5 91.2(3) . . ?
C4 Mn1 C1 93.9(3) . . ?
C4 Mn1 C2 92.5(3) . . ?
C4 Mn1 C3 93.1(3) . . ?
C2 Mn1 Bi1 87.0(2) . . ?
C2 Mn1 C5 91.4(3) . . ?
C2 Mn1 C1 90.5(3) . . ?
C2 Mn1 C3 174.0(4) . . ?
C3 Mn1 Bi1 87.5(3) . . ?
C3 Mn1 C5 90.5(3) . . ?
C3 Mn1 C1 87.1(3) . . ?
C5 N2 C6 175.3(6) . . ?
C1S O1S C4S 108.3(7) . . ?
C1 N1 C36 176.0(6) . . ?
C43 C42 C41 119.1(6) . . ?
C47 C42 C43 121.7(6) . . ?
C47 C42 C41 119.2(6) . . ?
C59 C54 C37 120.0(6) . . ?
C59 C54 C55 121.0(6) . . ?
C55 C54 C37 118.9(6) . . ?
N2 C6 C7 118.0(5) . . ?
C11 C6 N2 119.8(6) . . ?
C11 C6 C7 122.2(6) . . ?
C6 C7 C24 119.8(5) . . ?
C8 C7 C6 119.0(6) . . ?
C8 C7 C24 121.3(6) . . ?
N2 C5 Mn1 179.7(7) . . ?
C42 C43 C51 122.0(6) . . ?
C44 C43 C42 117.4(6) . . ?
C44 C43 C51 120.6(6) . . ?
C6 C11 C12 121.5(6) . . ?
C6 C11 C10 116.9(6) . . ?
C10 C11 C12 121.6(6) . . ?
C36 C41 C42 121.6(6) . . ?
C40 C41 C42 121.1(6) . . ?
C40 C41 C36 116.9(6) . . ?
C29 C24 C7 119.4(5) . . ?
C29 C24 C25 122.0(6) . . ?
C25 C24 C7 118.6(5) . . ?
C24 C29 C30 121.8(6) . . ?
C28 C29 C24 118.2(6) . . ?
C28 C29 C30 120.0(6) . . ?
C13 C12 C11 120.5(6) . . ?
C17 C12 C11 119.3(6) . . ?
C17 C12 C13 120.2(6) . . ?
C54 C59 C60 122.8(6) . . ?
C54 C59 C58 118.1(6) . . ?
C58 C59 C60 119.1(6) . . ?
C36 C37 C54 119.8(5) . . ?
C38 C37 C54 122.1(5) . . ?
C38 C37 C36 118.0(6) . . ?
C54 C55 C63 121.2(6) . . ?
C56 C55 C54 117.9(6) . . ?
C56 C55 C63 120.8(6) . . ?
N1 C1 Mn1 177.3(6) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.1(7) . . ?
C57 C56 H56 119.5 . . ?
C59 C60 H60 108.0 . . ?
C59 C60 C62 109.7(6) . . ?
C61 C60 C59 113.6(6) . . ?
C61 C60 H60 108.0 . . ?
C61 C60 C62 109.5(6) . . ?
C62 C60 H60 108.0 . . ?
N1 C36 C41 118.2(5) . . ?
N1 C36 C37 119.0(5) . . ?
C37 C36 C41 122.7(6) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.6(6) . . ?
C9 C10 H10 119.2 . . ?
C24 C25 C33 121.7(6) . . ?
C26 C25 C24 117.6(6) . . ?
C26 C25 C33 120.6(5) . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.1(6) . . ?
C40 C39 H39 119.5 . . ?
C42 C47 C46 118.5(6) . . ?
C42 C47 C48 122.2(6) . . ?
C46 C47 C48 119.3(6) . . ?
C8S O2S C5S 108.6(7) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.0(6) . . ?
C27 C28 H28 119.5 . . ?
C29 C30 H30 108.0 . . ?
C29 C30 C31 110.9(6) . . ?
C29 C30 C32 111.8(6) . . ?
C31 C30 H30 108.0 . . ?
C31 C30 C32 110.1(6) . . ?
C32 C30 H30 108.0 . . ?
C47 C46 H46 119.3 . . ?
C45 C46 C47 121.4(7) . . ?
C45 C46 H46 119.3 . . ?
C59 C58 H58 119.6 . . ?
C57 C58 C59 120.7(7) . . ?
C57 C58 H58 119.6 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(6) . . ?
C39 C38 H38 119.8 . . ?
C12 C13 C21 121.0(6) . . ?
C14 C13 C12 118.4(6) . . ?
C14 C13 C21 120.6(6) . . ?
C55 C63 H63 107.9 . . ?
C55 C63 C65 112.9(6) . . ?
C55 C63 C64 110.1(5) . . ?
C65 C63 H63 107.9 . . ?
C65 C63 C64 110.0(6) . . ?
C64 C63 H63 107.9 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0(6) . . ?
C26 C27 H27 120.0 . . ?
C25 C33 H33 107.6 . . ?
C25 C33 C35 111.1(6) . . ?
C25 C33 C34 111.8(6) . . ?
C35 C33 H33 107.6 . . ?
C35 C33 C34 110.9(6) . . ?
C34 C33 H33 107.6 . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.4(6) . . ?
C45 C44 H44 119.3 . . ?
C12 C17 C18 121.4(6) . . ?
C16 C17 C12 119.1(6) . . ?
C16 C17 C18 119.5(6) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0(6) . . ?
C8 C9 H9 120.0 . . ?
O2 C4 Mn1 179.0(6) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(6) . . ?
C27 C26 H26 119.4 . . ?
C7 C8 C9 120.3(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C46 C45 C44 119.7(6) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C41 C40 H40 119.6 . . ?
C39 C40 C41 120.7(6) . . ?
C39 C40 H40 119.6 . . ?
C56 C57 C58 121.1(7) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C43 C51 H51 108.1 . . ?
C43 C51 C53 110.2(6) . . ?
C43 C51 C52 113.7(6) . . ?
C53 C51 H51 108.1 . . ?
C52 C51 H51 108.1 . . ?
C52 C51 C53 108.4(6) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(7) . . ?
C15 C14 H14 119.3 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O1 C2 Mn1 175.8(7) . . ?
C17 C16 H16 119.5 . . ?
C17 C16 C15 121.1(6) . . ?
C15 C16 H16 119.5 . . ?
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 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O3 C3 Mn1 177.9(9) . . ?
C17 C18 H18 106.5 . . ?
C20 C18 C17 114.6(6) . . ?
C20 C18 H18 106.5 . . ?
C19 C18 C17 112.5(7) . . ?
C19 C18 H18 106.5 . . ?
C19 C18 C20 109.7(7) . . ?
O1S C1S H1SA 110.4 . . ?
O1S C1S H1SB 110.4 . . ?
O1S C1S C2S 106.7(7) . . ?
H1SA C1S H1SB 108.6 . . ?
C2S C1S H1SA 110.4 . . ?
C2S C1S H1SB 110.4 . . ?
C13 C21 H21 107.6 . . ?
C13 C21 C23 111.8(7) . . ?
C23 C21 H21 107.6 . . ?
C22 C21 C13 111.2(7) . . ?
C22 C21 H21 107.6 . . ?
C22 C21 C23 110.7(7) . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C47 C48 H48 107.9 . . ?
C47 C48 C50 109.9(7) . . ?
C50 C48 H48 107.9 . . ?
C49 C48 C47 112.4(7) . . ?
C49 C48 H48 107.9 . . ?
C49 C48 C50 110.6(9) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1S C4S H4SA 110.3 . . ?
O1S C4S H4SB 110.3 . . ?
O1S C4S C3S 107.2(8) . . ?
H4SA C4S H4SB 108.5 . . ?
C3S C4S H4SA 110.3 . . ?
C3S C4S H4SB 110.3 . . ?
C4S C3S H3SA 111.3 . . ?
C4S C3S H3SB 111.3 . . ?
C4S C3S C2S 102.5(8) . . ?
H3SA C3S H3SB 109.2 . . ?
C2S C3S H3SA 111.3 . . ?
C2S C3S H3SB 111.3 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H6SA C6S H6SB 109.3 . . ?
C5S C6S H6SA 111.4 . . ?
C5S C6S H6SB 111.4 . . ?
C5S C6S C7S 101.7(8) . . ?
C7S C6S H6SA 111.4 . . ?
C7S C6S H6SB 111.4 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2S C5S C6S 107.1(7) . . ?
O2S C5S H5SA 110.3 . . ?
O2S C5S H5SB 110.3 . . ?
C6S C5S H5SA 110.3 . . ?
C6S C5S H5SB 110.3 . . ?
H5SA C5S H5SB 108.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6S C7S H7SA 111.2 . . ?
C6S C7S H7SB 111.2 . . ?
H7SA C7S H7SB 109.1 . . ?
C8S C7S C6S 103.0(8) . . ?
C8S C7S H7SA 111.2 . . ?
C8S C7S H7SB 111.2 . . ?
C1S C2S H2SA 111.6 . . ?
C1S C2S H2SB 111.6 . . ?
C3S C2S C1S 101.0(8) . . ?
C3S C2S H2SA 111.6 . . ?
C3S C2S H2SB 111.6 . . ?
H2SA C2S H2SB 109.4 . . ?
O2S C8S C7S 109.1(8) . . ?
O2S C8S H8S 125.5 . . ?
C7S C8S H8S 125.5 . . ?
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 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
N2 C6 C7 C24 1.8(8) . . . . ?
N2 C6 C7 C8 -177.5(5) . . . . ?
N2 C6 C11 C12 -1.6(9) . . . . ?
N2 C6 C11 C10 179.5(5) . . . . ?
O1S C1S C2S C3S 31.5(9) . . . . ?
O1S C4S C3S C2S 31.0(9) . . . . ?
C42 C43 C44 C45 -0.1(10) . . . . ?
C42 C43 C51 C53 82.7(8) . . . . ?
C42 C43 C51 C52 -155.4(6) . . . . ?
C42 C41 C36 N1 -2.3(9) . . . . ?
C42 C41 C36 C37 175.2(6) . . . . ?
C42 C41 C40 C39 -175.6(6) . . . . ?
C42 C47 C46 C45 -1.0(11) . . . . ?
C42 C47 C48 C50 -115.3(8) . . . . ?
C42 C47 C48 C49 121.0(9) . . . . ?
C54 C59 C60 C61 140.2(7) . . . . ?
C54 C59 C60 C62 -96.8(7) . . . . ?
C54 C59 C58 C57 0.2(10) . . . . ?
C54 C37 C36 N1 0.6(9) . . . . ?
C54 C37 C36 C41 -176.9(6) . . . . ?
C54 C37 C38 C39 177.2(6) . . . . ?
C54 C55 C56 C57 -1.9(9) . . . . ?
C54 C55 C63 C65 -147.5(6) . . . . ?
C54 C55 C63 C64 89.1(7) . . . . ?
C6 C7 C24 C29 88.3(7) . . . . ?
C6 C7 C24 C25 -94.2(7) . . . . ?
C6 C7 C8 C9 -1.7(9) . . . . ?
C6 C11 C12 C13 -92.5(7) . . . . ?
C6 C11 C12 C17 88.1(8) . . . . ?
C6 C11 C10 C9 -2.5(10) . . . . ?
C7 C6 C11 C12 -180.0(6) . . . . ?
C7 C6 C11 C10 1.1(9) . . . . ?
C7 C24 C29 C28 175.2(6) . . . . ?
C7 C24 C29 C30 -5.2(9) . . . . ?
C7 C24 C25 C33 2.2(9) . . . . ?
C7 C24 C25 C26 -175.6(6) . . . . ?
C43 C42 C41 C36 90.4(8) . . . . ?
C43 C42 C41 C40 -95.9(8) . . . . ?
C43 C42 C47 C46 0.3(10) . . . . ?
C43 C42 C47 C48 -179.5(7) . . . . ?
C43 C44 C45 C46 -0.5(12) . . . . ?
C11 C6 C7 C24 -179.9(5) . . . . ?
C11 C6 C7 C8 0.9(9) . . . . ?
C11 C12 C13 C14 -179.5(6) . . . . ?
C11 C12 C13 C21 2.7(10) . . . . ?
C11 C12 C17 C16 178.6(6) . . . . ?
C11 C12 C17 C18 -0.5(9) . . . . ?
C11 C10 C9 C8 1.8(11) . . . . ?
C41 C42 C43 C44 179.0(6) . . . . ?
C41 C42 C43 C51 1.3(9) . . . . ?
C41 C42 C47 C46 -178.4(6) . . . . ?
C41 C42 C47 C48 1.8(10) . . . . ?
C24 C7 C8 C9 179.1(6) . . . . ?
C24 C29 C28 C27 1.2(10) . . . . ?
C24 C29 C30 C31 -120.0(7) . . . . ?
C24 C29 C30 C32 116.7(7) . . . . ?
C24 C25 C33 C35 -109.9(7) . . . . ?
C24 C25 C33 C34 125.5(7) . . . . ?
C24 C25 C26 C27 -0.6(9) . . . . ?
C29 C24 C25 C33 179.7(6) . . . . ?
C29 C24 C25 C26 2.0(9) . . . . ?
C29 C28 C27 C26 0.1(10) . . . . ?
C12 C11 C10 C9 178.6(6) . . . . ?
C12 C13 C14 C15 1.5(11) . . . . ?
C12 C13 C21 C23 -136.1(7) . . . . ?
C12 C13 C21 C22 99.6(8) . . . . ?
C12 C17 C16 C15 0.4(10) . . . . ?
C12 C17 C18 C20 133.0(7) . . . . ?
C12 C17 C18 C19 -100.8(9) . . . . ?
C59 C54 C37 C36 -105.2(7) . . . . ?
C59 C54 C37 C38 79.4(8) . . . . ?
C59 C54 C55 C56 1.9(9) . . . . ?
C59 C54 C55 C63 -175.3(6) . . . . ?
C59 C58 C57 C56 -0.2(10) . . . . ?
C37 C54 C59 C60 -0.6(9) . . . . ?
C37 C54 C59 C58 179.8(6) . . . . ?
C37 C54 C55 C56 -179.0(5) . . . . ?
C37 C54 C55 C63 3.7(8) . . . . ?
C55 C54 C59 C60 178.5(6) . . . . ?
C55 C54 C59 C58 -1.1(9) . . . . ?
C55 C54 C37 C36 75.7(8) . . . . ?
C55 C54 C37 C38 -99.7(7) . . . . ?
C55 C56 C57 C58 1.1(10) . . . . ?
C56 C55 C63 C65 35.3(8) . . . . ?
C56 C55 C63 C64 -88.1(8) . . . . ?
C60 C59 C58 C57 -179.4(6) . . . . ?
C36 C41 C40 C39 -1.7(10) . . . . ?
C36 C37 C38 C39 1.7(10) . . . . ?
C10 C11 C12 C13 86.3(8) . . . . ?
C10 C11 C12 C17 -93.0(7) . . . . ?
C10 C9 C8 C7 0.4(10) . . . . ?
C25 C24 C29 C28 -2.3(9) . . . . ?
C25 C24 C29 C30 177.3(6) . . . . ?
C47 C42 C43 C44 0.2(10) . . . . ?
C47 C42 C43 C51 -177.4(6) . . . . ?
C47 C42 C41 C36 -90.9(8) . . . . ?
C47 C42 C41 C40 82.8(8) . . . . ?
C47 C46 C45 C44 1.1(12) . . . . ?
C28 C29 C30 C31 59.6(8) . . . . ?
C28 C29 C30 C32 -63.6(8) . . . . ?
C28 C27 C26 C25 -0.5(10) . . . . ?
C30 C29 C28 C27 -178.4(6) . . . . ?
C46 C47 C48 C50 64.9(10) . . . . ?
C46 C47 C48 C49 -58.8(11) . . . . ?
C58 C59 C60 C61 -40.2(9) . . . . ?
C58 C59 C60 C62 82.7(7) . . . . ?
C38 C37 C36 N1 176.2(6) . . . . ?
C38 C37 C36 C41 -1.2(9) . . . . ?
C38 C39 C40 C41 2.2(11) . . . . ?
C13 C12 C17 C16 -0.8(9) . . . . ?
C13 C12 C17 C18 -179.8(6) . . . . ?
C13 C14 C15 C16 -1.8(11) . . . . ?
C63 C55 C56 C57 175.4(6) . . . . ?
C33 C25 C26 C27 -178.3(6) . . . . ?
C44 C43 C51 C53 -94.9(8) . . . . ?
C44 C43 C51 C52 27.0(9) . . . . ?
C17 C12 C13 C14 -0.1(10) . . . . ?
C17 C12 C13 C21 -178.0(6) . . . . ?
C17 C16 C15 C14 0.9(11) . . . . ?
C26 C25 C33 C35 67.7(8) . . . . ?
C26 C25 C33 C34 -56.9(9) . . . . ?
C8 C7 C24 C29 -92.5(8) . . . . ?
C8 C7 C24 C25 85.1(8) . . . . ?
C40 C41 C36 N1 -176.2(6) . . . . ?
C40 C41 C36 C37 1.2(9) . . . . ?
C40 C39 C38 C37 -2.2(10) . . . . ?
C51 C43 C44 C45 177.6(7) . . . . ?
C14 C13 C21 C23 46.1(10) . . . . ?
C14 C13 C21 C22 -78.2(9) . . . . ?
C16 C17 C18 C20 -46.1(10) . . . . ?
C16 C17 C18 C19 80.1(9) . . . . ?
C18 C17 C16 C15 179.5(6) . . . . ?
C1S O1S C4S C3S -11.2(9) . . . . ?
C21 C13 C14 C15 179.3(7) . . . . ?
C48 C47 C46 C45 178.8(7) . . . . ?
C4S O1S C1S C2S -13.1(9) . . . . ?
C4S C3S C2S C1S -37.0(9) . . . . ?
C6S C7S C8S O2S -24.7(11) . . . . ?
C5S O2S C8S C7S 6.9(12) . . . . ?
C5S C6S C7S C8S 31.6(10) . . . . ?
C7S C6S C5S O2S -28.7(10) . . . . ?
C8S O2S C5S C6S 14.4(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
# end Validation Reply Form
_olex2_submission_original_sample_id JFig947
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT973_jfig947_new_a       
;
PROBLEM: Check Calcd Positive Residual Density on     Mn1       1.67 eA-3  
RESPONSE: Highest peak = deepest hole.  Adjusted absorption correction but did not change.
;
####################################################################### 
# 
# 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_jfig1141
_database_code_depnum_ccdc_archive 'CCDC 1538898'
_audit_update_record             
;
2017-03-20 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;
_audit_creation_date             2016-10-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            Mn(SbF2)(CO)3(CNArDipp2)2_2(pyr)
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H74 F2 Mn N2 O3 Sb, 2(C5 H5 N)'
_chemical_formula_sum            'C75 H84 F2 Mn N4 O3 Sb'
_chemical_formula_weight         1304.15
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.9656(4)
_cell_length_b                   17.3952(4)
_cell_length_c                   25.1885(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.8090(10)
_cell_angle_gamma                90
_cell_volume                     6847.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.908
_cell_measurement_theta_min      2.217
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1079 before and 0.0442 after correction. The Ratio of minimum to maximum transmission is 0.9270. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_recrystallization_method 
'Grown from saturated pyridine solution at -40C'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            55310
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.120
_diffrn_reflns_theta_min         1.303
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10944
_reflns_number_total             13552
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.672
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         13552
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+10.8995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1308
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F2A) = Uanis(F1) = Uanis(F1A) = Uanis(F2)
Uanis(C16A) = Uanis(C16) = Uanis(C15) = Uanis(C15A)
3. Rigid body (RIGU) restrains
 C14S, N3S, C11S, C13S, C15S, C12S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7S, C8S, C9S, C10S, N2S, C6S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F1A)=Sof(F2A)=1-FVAR(1)
 Sof(F2)=Sof(F1)=FVAR(1)
 Sof(H14A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=1-FVAR(2)
 Sof(H14)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=FVAR(2)
 Sof(C7S)=Sof(H7S)=Sof(C8S)=Sof(H8S)=Sof(C9S)=Sof(H9S)=Sof(C10S)=Sof(H10S)=
 Sof(N2S)=Sof(C6S)=Sof(H6S)=1-FVAR(3)
 Sof(N3S)=Sof(C11S)=Sof(H11S)=Sof(C13S)=Sof(H13S)=Sof(C12S)=Sof(H12S)=
 Sof(C15S)=Sof(H15S)=Sof(C14S)=Sof(H14S)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C33(H33), C26(H26), C44(H44), C51(H51), C21(H21), C63(H63), C56(H56),
 C14(H14), C14(H14A)
5.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C40(H40), C10(H10), C9(H9), C38(H38), C8(H8), C61(H61), C59(H59),
 C30(H30), C29(H29), C60(H60), C31(H31), C17(H17), C18(H18), C47(H47), C49(H49),
  C19(H19), C5S(H5S), C48(H48), C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S),
 C11S(H11S), C13S(H13S), C12S(H12S), C15S(H15S), C14S(H14S), C7S(H7S), C8S(H8S),
  C9S(H9S), C10S(H10S), C6S(H6S)
5.c Fitted hexagon refined as free rotating group:
 C7S(C8S,C9S,C10S,N2S,C6S)
5.d Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C53(H53A,H53B,H53C), C46(H46A,H46B,H46C), C65(H65A,H65B,
 H65C), C52(H52A,H52B,H52C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C28(H28A,
 H28B,H28C), C45(H45A,H45B,H45C), C58(H58A,H58B,H58C), C35(H35A,H35B,H35C),
 C57(H57A,H57B,H57C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C16(H16A,H16B,
 H16C), C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F)
;
_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
Sb1 Sb 0.22946(2) 0.28032(2) 0.41581(2) 0.02982(9) Uani 1 1 d . . . . .
Mn1 Mn 0.28054(3) 0.34108(2) 0.33312(2) 0.01347(11) Uani 1 1 d . . . . .
N1 N 0.39493(14) 0.20020(13) 0.33385(9) 0.0113(5) Uani 1 1 d . . . . .
N2 N 0.15810(14) 0.47343(13) 0.34162(9) 0.0115(5) Uani 1 1 d . . . . .
F1A F 0.1398(2) 0.35360(19) 0.42359(15) 0.0426(6) Uani 0.785(4) 1 d . . P A 1
O1 O 0.13685(17) 0.25852(15) 0.26271(12) 0.0427(7) Uani 1 1 d . . . . .
C6 C 0.45115(16) 0.13848(15) 0.33391(10) 0.0100(5) Uani 1 1 d . . . . .
O2 O 0.41631(17) 0.41792(16) 0.41490(14) 0.0528(8) Uani 1 1 d . . . . .
C7 C 0.45579(16) 0.08276(15) 0.37464(10) 0.0099(5) Uani 1 1 d . . . . .
C36 C 0.10194(16) 0.53473(15) 0.34293(11) 0.0105(5) Uani 1 1 d . . . . .
C11 C 0.49985(17) 0.13505(15) 0.29373(10) 0.0107(5) Uani 1 1 d . . . . .
O3 O 0.3407(2) 0.40625(18) 0.24034(15) 0.0622(10) Uani 1 1 d . . . . .
N1S N 0.83351(19) 0.19194(17) 0.53474(11) 0.0300(6) Uani 1 1 d . . . . .
C5 C 0.35125(17) 0.25323(16) 0.33399(11) 0.0123(5) Uani 1 1 d . . . . .
C24 C 0.39968(17) 0.08686(15) 0.41541(10) 0.0104(5) Uani 1 1 d . . . . .
C32 C 0.43073(18) 0.12128(15) 0.46601(11) 0.0141(6) Uani 1 1 d . . . . .
C41 C 0.12377(17) 0.59009(15) 0.38398(10) 0.0108(5) Uani 1 1 d . . . . .
C4 C 0.20478(17) 0.42363(16) 0.33830(11) 0.0124(5) Uani 1 1 d . . . . .
C33 C 0.51872(18) 0.15870(16) 0.47914(11) 0.0162(6) Uani 1 1 d . . . . .
H33 H 0.5443 0.1543 0.4462 0.019 Uiso 1 1 calc R . . . .
C39 C -0.00321(19) 0.65974(16) 0.34200(12) 0.0175(6) Uani 1 1 d . . . . .
H39 H -0.0397 0.7030 0.3416 0.021 Uiso 1 1 calc R . . . .
C62 C -0.03302(17) 0.41236(16) 0.26643(11) 0.0139(6) Uani 1 1 d . . . . .
C40 C 0.06988(18) 0.65289(16) 0.38264(11) 0.0142(6) Uani 1 1 d . . . . .
H40 H 0.0830 0.6916 0.4097 0.017 Uiso 1 1 calc R . . . .
C10 C 0.55631(18) 0.07357(16) 0.29554(11) 0.0148(6) Uani 1 1 d . . . . .
H10 H 0.5897 0.0690 0.2685 0.018 Uiso 1 1 calc R . . . .
C25 C 0.31720(17) 0.05522(16) 0.40264(11) 0.0141(6) Uani 1 1 d . . . . .
C9 C 0.56417(19) 0.01880(16) 0.33663(12) 0.0170(6) Uani 1 1 d . . . . .
H9 H 0.6040 -0.0221 0.3380 0.020 Uiso 1 1 calc R . . . .
C42 C 0.20630(17) 0.58285(15) 0.42465(11) 0.0118(5) Uani 1 1 d . . . . .
C12 C 0.49064(17) 0.19499(15) 0.24990(11) 0.0117(5) Uani 1 1 d . . . . .
F2A F 0.14458(19) 0.21155(15) 0.37939(12) 0.0426(6) Uani 0.785(4) 1 d . . P A 1
C13 C 0.43290(19) 0.18299(17) 0.20080(11) 0.0176(6) Uani 1 1 d . . . . .
C43 C 0.28268(18) 0.60565(16) 0.40910(12) 0.0152(6) Uani 1 1 d . . . . .
C38 C -0.02330(18) 0.60390(16) 0.30206(11) 0.0162(6) Uani 1 1 d . . . . .
H38 H -0.0734 0.6095 0.2745 0.019 Uiso 1 1 calc R . . . .
C37 C 0.02882(17) 0.53978(15) 0.30170(11) 0.0122(5) Uani 1 1 d . . . . .
C8 C 0.51445(18) 0.02342(16) 0.37546(11) 0.0141(6) Uani 1 1 d . . . . .
H8 H 0.5204 -0.0145 0.4031 0.017 Uiso 1 1 calc R . . . .
C26 C 0.28213(18) 0.02013(17) 0.34720(11) 0.0178(6) Uani 1 1 d . . . . .
H26 H 0.3213 0.0351 0.3227 0.021 Uiso 1 1 calc R . . . .
C44 C 0.2814(2) 0.64183(17) 0.35405(12) 0.0193(6) Uani 1 1 d . . . . .
H44 H 0.2268 0.6260 0.3294 0.023 Uiso 1 1 calc R . . . .
C61 C -0.05413(19) 0.36008(17) 0.22372(12) 0.0190(6) Uani 1 1 d . . . . .
H61 H -0.0837 0.3142 0.2288 0.023 Uiso 1 1 calc R . . . .
C20 C 0.54026(18) 0.26204(16) 0.25878(11) 0.0155(6) Uani 1 1 d . . . . .
C59 C 0.0118(2) 0.44005(17) 0.16663(12) 0.0204(6) Uani 1 1 d . . . . .
H59 H 0.0279 0.4485 0.1328 0.025 Uiso 1 1 calc R . . . .
C30 C 0.2981(2) 0.08828(19) 0.49263(12) 0.0233(7) Uani 1 1 d . . . . .
H30 H 0.2636 0.0881 0.5192 0.028 Uiso 1 1 calc R . . . .
C51 C 0.1258(2) 0.53146(18) 0.49519(12) 0.0213(6) Uani 1 1 d . . . . .
H51 H 0.0815 0.5185 0.4622 0.026 Uiso 1 1 calc R . . . .
C29 C 0.26774(19) 0.05605(19) 0.44232(12) 0.0219(6) Uani 1 1 d . . . . .
H29 H 0.2121 0.0340 0.4345 0.026 Uiso 1 1 calc R . . . .
C54 C 0.00984(17) 0.48051(16) 0.25760(11) 0.0132(5) Uani 1 1 d . . . . .
C60 C -0.0325(2) 0.37422(17) 0.17403(12) 0.0200(6) Uani 1 1 d . . . . .
H60 H -0.0483 0.3386 0.1451 0.024 Uiso 1 1 calc R . . . .
C50 C 0.20759(18) 0.55351(16) 0.47677(12) 0.0167(6) Uani 1 1 d . . . . .
C31 C 0.37874(19) 0.12080(17) 0.50413(11) 0.0190(6) Uani 1 1 d . . . . .
H31 H 0.3991 0.1433 0.5387 0.023 Uiso 1 1 calc R . . . .
C21 C 0.6027(2) 0.27664(17) 0.31188(12) 0.0201(6) Uani 1 1 d . . . . .
H21 H 0.5907 0.2381 0.3388 0.024 Uiso 1 1 calc R . . . .
C55 C 0.03346(19) 0.49434(17) 0.20782(12) 0.0185(6) Uani 1 1 d . . . . .
C17 C 0.4276(2) 0.23828(18) 0.16011(12) 0.0220(7) Uani 1 1 d . . . . .
H17 H 0.3889 0.2308 0.1264 0.026 Uiso 1 1 calc R . . . .
C18 C 0.4774(2) 0.30354(18) 0.16791(12) 0.0217(6) Uani 1 1 d . . . . .
H18 H 0.4734 0.3403 0.1396 0.026 Uiso 1 1 calc R . . . .
C47 C 0.35983(19) 0.59802(17) 0.44675(13) 0.0216(6) Uani 1 1 d . . . . .
H47 H 0.4118 0.6128 0.4368 0.026 Uiso 1 1 calc R . . . .
C63 C -0.05965(19) 0.39738(16) 0.31992(12) 0.0177(6) Uani 1 1 d . . . . .
H63 H -0.0173 0.4238 0.3490 0.021 Uiso 1 1 calc R . . . .
N3S N 0.1100(4) 0.0953(3) 0.55653(18) 0.0386(17) Uani 0.877(8) 1 d . U P B 1
C49 C 0.2866(2) 0.54784(18) 0.51276(13) 0.0242(7) Uani 1 1 d . . . . .
H49 H 0.2887 0.5286 0.5483 0.029 Uiso 1 1 calc R . . . .
C19 C 0.5329(2) 0.31540(17) 0.21678(12) 0.0200(6) Uani 1 1 d . . . . .
H19 H 0.5667 0.3608 0.2220 0.024 Uiso 1 1 calc R . . . .
C1 C 0.1900(2) 0.28917(18) 0.28930(14) 0.0242(7) Uani 1 1 d . . . . .
C5S C 0.7733(2) 0.23201(19) 0.50146(13) 0.0262(7) Uani 1 1 d . . . . .
H5S H 0.7587 0.2813 0.5130 0.031 Uiso 1 1 calc R . . . .
C48 C 0.3618(2) 0.56967(19) 0.49768(14) 0.0262(7) Uani 1 1 d . . . . .
H48 H 0.4148 0.5650 0.5227 0.031 Uiso 1 1 calc R . . . .
C1S C 0.8518(2) 0.1229(2) 0.51719(15) 0.0328(8) Uani 1 1 d . . . . .
H1S H 0.8941 0.0930 0.5403 0.039 Uiso 1 1 calc R . . . .
C56 C 0.0854(2) 0.56497(19) 0.19850(13) 0.0298(8) Uani 1 1 d . . . . .
H56 H 0.0837 0.6024 0.2284 0.036 Uiso 1 1 calc R . . . .
C64 C -0.1478(2) 0.43351(19) 0.31913(14) 0.0269(7) Uani 1 1 d . . . . .
H64A H -0.1443 0.4894 0.3149 0.040 Uiso 1 1 calc GR . . . .
H64B H -0.1657 0.4218 0.3532 0.040 Uiso 1 1 calc GR . . . .
H64C H -0.1897 0.4124 0.2887 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.3744(2) 0.1126(2) 0.19145(13) 0.0341(9) Uani 1 1 d . . . . .
H14 H 0.3924 0.0764 0.2225 0.041 Uiso 0.64(3) 1 calc R . P C 1
H14A H 0.3968 0.0779 0.2228 0.041 Uiso 0.36(3) 1 calc R . P C 2
C53 C 0.0933(2) 0.6005(2) 0.52319(14) 0.0287(7) Uani 1 1 d . . . . .
H53A H 0.1369 0.6158 0.5547 0.043 Uiso 1 1 calc GR . . . .
H53B H 0.0406 0.5863 0.5350 0.043 Uiso 1 1 calc GR . . . .
H53C H 0.0816 0.6436 0.4977 0.043 Uiso 1 1 calc GR . . . .
C46 C 0.2807(3) 0.72976(19) 0.35829(14) 0.0318(8) Uani 1 1 d . . . . .
H46A H 0.2307 0.7461 0.3724 0.048 Uiso 1 1 calc GR . . . .
H46B H 0.2778 0.7522 0.3223 0.048 Uiso 1 1 calc GR . . . .
H46C H 0.3330 0.7471 0.3828 0.048 Uiso 1 1 calc GR . . . .
C3 C 0.3190(2) 0.38295(19) 0.27404(17) 0.0340(9) Uani 1 1 d . . . . .
C65 C -0.0600(2) 0.31212(18) 0.33480(13) 0.0244(7) Uani 1 1 d . . . . .
H65A H -0.1056 0.2857 0.3093 0.037 Uiso 1 1 calc GR . . . .
H65B H -0.0702 0.3068 0.3717 0.037 Uiso 1 1 calc GR . . . .
H65C H -0.0046 0.2892 0.3329 0.037 Uiso 1 1 calc GR . . . .
C2 C 0.3643(2) 0.38867(18) 0.38408(16) 0.0298(8) Uani 1 1 d . . . . .
C52 C 0.1369(2) 0.4616(2) 0.53310(14) 0.0297(8) Uani 1 1 d . . . . .
H52A H 0.1633 0.4194 0.5166 0.045 Uiso 1 1 calc GR . . . .
H52B H 0.0809 0.4452 0.5391 0.045 Uiso 1 1 calc GR . . . .
H52C H 0.1737 0.4754 0.5679 0.045 Uiso 1 1 calc GR . . . .
C2S C 0.8139(3) 0.0920(2) 0.46801(15) 0.0343(9) Uani 1 1 d . . . . .
H2S H 0.8299 0.0426 0.4575 0.041 Uiso 1 1 calc R . . . .
C27 C 0.1934(2) 0.0500(2) 0.32221(15) 0.0361(9) Uani 1 1 d . . . . .
H27A H 0.1532 0.0352 0.3451 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.1747 0.0280 0.2859 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.1951 0.1062 0.3196 0.054 Uiso 1 1 calc GR . . . .
C34 C 0.5781(2) 0.1177(2) 0.52530(14) 0.0342(9) Uani 1 1 d . . . . .
H34A H 0.5564 0.1236 0.5588 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.6355 0.1400 0.5303 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.5807 0.0629 0.5166 0.051 Uiso 1 1 calc GR . . . .
C28 C 0.2807(2) -0.06763(19) 0.34980(14) 0.0327(8) Uani 1 1 d . . . . .
H28A H 0.3390 -0.0868 0.3627 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.2576 -0.0883 0.3136 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.2446 -0.0840 0.3748 0.049 Uiso 1 1 calc GR . . . .
C3S C 0.7516(3) 0.1344(2) 0.43418(14) 0.0355(9) Uani 1 1 d . . . . .
H3S H 0.7236 0.1148 0.4000 0.043 Uiso 1 1 calc R . . . .
C4S C 0.7312(2) 0.2063(2) 0.45153(14) 0.0296(8) Uani 1 1 d . . . . .
H4S H 0.6890 0.2373 0.4293 0.035 Uiso 1 1 calc R . . . .
C45 C 0.3551(2) 0.6155(2) 0.32814(16) 0.0356(9) Uani 1 1 d . . . . .
H45A H 0.4094 0.6343 0.3498 0.053 Uiso 1 1 calc GR . . . .
H45B H 0.3472 0.6363 0.2913 0.053 Uiso 1 1 calc GR . . . .
H45C H 0.3561 0.5593 0.3267 0.053 Uiso 1 1 calc GR . . . .
C58 C 0.0492(3) 0.6045(2) 0.14508(16) 0.0357(8) Uani 1 1 d . . . . .
H58A H 0.0525 0.5696 0.1150 0.054 Uiso 1 1 calc GR . . . .
H58B H 0.0824 0.6511 0.1419 0.054 Uiso 1 1 calc GR . . . .
H58C H -0.0107 0.6184 0.1438 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.5125(3) 0.2439(2) 0.4917(2) 0.0478(11) Uani 1 1 d . . . . .
H35A H 0.4756 0.2696 0.4610 0.072 Uiso 1 1 calc GR . . . .
H35B H 0.5698 0.2669 0.4980 0.072 Uiso 1 1 calc GR . . . .
H35C H 0.4883 0.2501 0.5242 0.072 Uiso 1 1 calc GR . . . .
C57 C 0.1790(2) 0.5424(3) 0.20133(17) 0.0455(11) Uani 1 1 d . . . . .
H57A H 0.2012 0.5162 0.2358 0.068 Uiso 1 1 calc GR . . . .
H57B H 0.2130 0.5888 0.1989 0.068 Uiso 1 1 calc GR . . . .
H57C H 0.1827 0.5080 0.1711 0.068 Uiso 1 1 calc GR . . . .
C23 C 0.6944(2) 0.2644(3) 0.30529(15) 0.0386(9) Uani 1 1 d . . . . .
H23A H 0.7014 0.2113 0.2940 0.058 Uiso 1 1 calc GR . . . .
H23B H 0.7337 0.2742 0.3399 0.058 Uiso 1 1 calc GR . . . .
H23C H 0.7072 0.2998 0.2777 0.058 Uiso 1 1 calc GR . . . .
C22 C 0.5919(3) 0.3565(2) 0.33461(16) 0.0458(10) Uani 1 1 d . . . . .
H22A H 0.6060 0.3956 0.3098 0.069 Uiso 1 1 calc GR . . . .
H22B H 0.6302 0.3620 0.3701 0.069 Uiso 1 1 calc GR . . . .
H22C H 0.5325 0.3633 0.3385 0.069 Uiso 1 1 calc GR . . . .
C11S C 0.0701(3) 0.1092(3) 0.50633(19) 0.0359(11) Uani 0.877(8) 1 d . U P B 1
H11S H 0.0494 0.0664 0.4840 0.043 Uiso 0.877(8) 1 calc R . P B 1
C13S C 0.0849(4) 0.2432(3) 0.5155(2) 0.0412(13) Uani 0.877(8) 1 d . U P B 1
H13S H 0.0759 0.2939 0.5015 0.049 Uiso 0.877(8) 1 calc R . P B 1
C16 C 0.3723(9) 0.0706(8) 0.1413(4) 0.0432(15) Uani 0.64(3) 1 d . . P C 1
H16A H 0.3473 0.1032 0.1104 0.065 Uiso 0.64(3) 1 calc GR . P C 1
H16B H 0.3375 0.0242 0.1410 0.065 Uiso 0.64(3) 1 calc GR . P C 1
H16C H 0.4306 0.0562 0.1387 0.065 Uiso 0.64(3) 1 calc GR . P C 1
C12S C 0.0563(3) 0.1816(3) 0.4839(2) 0.0416(12) Uani 0.877(8) 1 d . U P B 1
H12S H 0.0275 0.1881 0.4473 0.050 Uiso 0.877(8) 1 calc R . P B 1
C15S C 0.1384(4) 0.1565(3) 0.5870(2) 0.0500(14) Uani 0.877(8) 1 d . U P B 1
H15S H 0.1678 0.1487 0.6234 0.060 Uiso 0.877(8) 1 calc R . P B 1
C14S C 0.1264(4) 0.2313(3) 0.5675(2) 0.0483(14) Uani 0.877(8) 1 d . U P B 1
H14S H 0.1471 0.2736 0.5902 0.058 Uiso 0.877(8) 1 calc R . P B 1
C15 C 0.2787(8) 0.1441(7) 0.1928(4) 0.0432(15) Uani 0.64(3) 1 d . . P C 1
H15A H 0.2807 0.1752 0.2255 0.065 Uiso 0.64(3) 1 calc GR . P C 1
H15B H 0.2401 0.1004 0.1931 0.065 Uiso 0.64(3) 1 calc GR . P C 1
H15C H 0.2578 0.1757 0.1606 0.065 Uiso 0.64(3) 1 calc GR . P C 1
F2 F 0.2860(7) 0.3317(6) 0.4763(4) 0.0426(6) Uani 0.215(4) 1 d . . P A 2
F1 F 0.1225(9) 0.3312(7) 0.4142(6) 0.0426(6) Uani 0.215(4) 1 d . . P A 2
C7S C 0.170(2) 0.2491(11) 0.5663(11) 0.052(9) Uani 0.123(8) 1 d . U P B 2
H7S H 0.1933 0.2995 0.5701 0.062 Uiso 0.123(8) 1 calc R . P B 2
C8S C 0.1986(17) 0.1940(14) 0.6058(9) 0.051(9) Uani 0.123(8) 1 d G U P B 2
H8S H 0.2413 0.2068 0.6367 0.061 Uiso 0.123(8) 1 calc R . P B 2
C9S C 0.1645(18) 0.1202(13) 0.6003(11) 0.048(8) Uani 0.123(8) 1 d G U P B 2
H9S H 0.1840 0.0826 0.6273 0.057 Uiso 0.123(8) 1 calc R . P B 2
C10S C 0.1019(19) 0.1015(14) 0.5551(13) 0.049(15) Uani 0.123(8) 1 d G U P B 2
H10S H 0.0786 0.0511 0.5513 0.059 Uiso 0.123(8) 1 calc R . P B 2
N2S N 0.0734(16) 0.1566(18) 0.5156(11) 0.052(8) Uani 0.123(8) 1 d G U P B 2
C6S C 0.1074(19) 0.2304(16) 0.5212(10) 0.048(10) Uani 0.123(8) 1 d G U P B 2
H6S H 0.0879 0.2680 0.4941 0.057 Uiso 0.123(8) 1 calc R . P B 2
C15A C 0.2912(13) 0.1191(13) 0.1910(7) 0.0432(15) Uani 0.36(3) 1 d . . P C 2
H15D H 0.2834 0.1434 0.2247 0.065 Uiso 0.36(3) 1 calc GR . P C 2
H15E H 0.2650 0.0679 0.1878 0.065 Uiso 0.36(3) 1 calc GR . P C 2
H15F H 0.2640 0.1507 0.1600 0.065 Uiso 0.36(3) 1 calc GR . P C 2
C16A C 0.3978(13) 0.0688(15) 0.1389(9) 0.0432(15) Uani 0.36(3) 1 d . . P C 2
H16D H 0.3933 0.1052 0.1088 0.065 Uiso 0.36(3) 1 calc GR . P C 2
H16E H 0.3577 0.0262 0.1281 0.065 Uiso 0.36(3) 1 calc GR . P C 2
H16F H 0.4563 0.0486 0.1484 0.065 Uiso 0.36(3) 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Mn1 2.6107(5) . ?
Sb1 F1A 1.956(4) . ?
Sb1 F2A 1.897(3) . ?
Sb1 F2 1.837(11) . ?
Sb1 F1 1.916(15) . ?
Mn1 C5 1.897(3) . ?
Mn1 C4 1.899(3) . ?
Mn1 C1 1.863(4) . ?
Mn1 C3 1.870(4) . ?
Mn1 C2 1.849(4) . ?
N1 C6 1.399(3) . ?
N1 C5 1.157(4) . ?
N2 C36 1.398(3) . ?
N2 C4 1.157(4) . ?
O1 C1 1.104(4) . ?
C6 C7 1.402(4) . ?
C6 C11 1.398(4) . ?
O2 C2 1.134(4) . ?
C7 C24 1.496(4) . ?
C7 C8 1.391(4) . ?
C36 C41 1.404(4) . ?
C36 C37 1.398(4) . ?
C11 C10 1.393(4) . ?
C11 C12 1.504(4) . ?
O3 C3 1.061(4) . ?
N1S C5S 1.335(5) . ?
N1S C1S 1.333(5) . ?
C24 C32 1.404(4) . ?
C24 C25 1.403(4) . ?
C32 C33 1.522(4) . ?
C32 C31 1.392(4) . ?
C41 C40 1.387(4) . ?
C41 C42 1.500(4) . ?
C33 H33 1.0000 . ?
C33 C34 1.519(4) . ?
C33 C35 1.523(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(4) . ?
C39 C38 1.388(4) . ?
C62 C61 1.396(4) . ?
C62 C54 1.409(4) . ?
C62 C63 1.516(4) . ?
C40 H40 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.393(4) . ?
C25 C26 1.522(4) . ?
C25 C29 1.395(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.382(4) . ?
C42 C43 1.412(4) . ?
C42 C50 1.405(4) . ?
C12 C13 1.399(4) . ?
C12 C20 1.402(4) . ?
C13 C17 1.395(4) . ?
C13 C14 1.529(4) . ?
C43 C44 1.519(4) . ?
C43 C47 1.399(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.393(4) . ?
C37 C54 1.500(4) . ?
C8 H8 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.519(4) . ?
C26 C28 1.528(4) . ?
C44 H44 1.0000 . ?
C44 C46 1.534(4) . ?
C44 C45 1.528(4) . ?
C61 H61 0.9500 . ?
C61 C60 1.387(4) . ?
C20 C21 1.517(4) . ?
C20 C19 1.394(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.379(4) . ?
C59 C55 1.393(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.380(4) . ?
C30 C31 1.382(4) . ?
C51 H51 1.0000 . ?
C51 C50 1.521(4) . ?
C51 C53 1.537(5) . ?
C51 C52 1.534(4) . ?
C29 H29 0.9500 . ?
C54 C55 1.402(4) . ?
C60 H60 0.9500 . ?
C50 C49 1.398(4) . ?
C31 H31 0.9500 . ?
C21 H21 1.0000 . ?
C21 C23 1.522(5) . ?
C21 C22 1.526(5) . ?
C55 C56 1.527(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(5) . ?
C63 H63 1.0000 . ?
C63 C64 1.538(4) . ?
C63 C65 1.530(4) . ?
N3S C11S 1.317(6) . ?
N3S C15S 1.338(7) . ?
C49 H49 0.9500 . ?
C49 C48 1.384(5) . ?
C19 H19 0.9500 . ?
C5S H5S 0.9500 . ?
C5S C4S 1.374(5) . ?
C48 H48 0.9500 . ?
C1S H1S 0.9500 . ?
C1S C2S 1.372(5) . ?
C56 H56 1.0000 . ?
C56 C58 1.516(5) . ?
C56 C57 1.533(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C14 H14 1.0000 . ?
C14 H14A 1.0000 . ?
C14 C16 1.453(12) . ?
C14 C15 1.630(15) . ?
C14 C15A 1.33(2) . ?
C14 C16A 1.63(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C2S H2S 0.9500 . ?
C2S C3S 1.383(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C3S H3S 0.9500 . ?
C3S C4S 1.385(5) . ?
C4S H4S 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C11S H11S 0.9500 . ?
C11S C12S 1.379(7) . ?
C13S H13S 0.9500 . ?
C13S C12S 1.358(7) . ?
C13S C14S 1.356(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12S H12S 0.9500 . ?
C15S H15S 0.9500 . ?
C15S C14S 1.390(8) . ?
C14S H14S 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C7S H7S 0.9500 . ?
C7S C8S 1.3900 . ?
C7S C6S 1.3900 . ?
C8S H8S 0.9500 . ?
C8S C9S 1.3900 . ?
C9S H9S 0.9500 . ?
C9S C10S 1.3900 . ?
C10S H10S 0.9500 . ?
C10S N2S 1.3900 . ?
N2S C6S 1.3900 . ?
C6S H6S 0.9500 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 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
F1A Sb1 Mn1 99.81(10) . . ?
F2A Sb1 Mn1 100.27(8) . . ?
F2A Sb1 F1A 89.68(13) . . ?
F2 Sb1 Mn1 106.5(3) . . ?
F2 Sb1 F1 94.4(5) . . ?
F1 Sb1 Mn1 102.6(4) . . ?
C5 Mn1 Sb1 86.96(8) . . ?
C5 Mn1 C4 173.72(11) . . ?
C4 Mn1 Sb1 86.79(8) . . ?
C1 Mn1 Sb1 86.85(11) . . ?
C1 Mn1 C5 90.25(12) . . ?
C1 Mn1 C4 88.81(12) . . ?
C1 Mn1 C3 93.37(16) . . ?
C3 Mn1 Sb1 178.74(10) . . ?
C3 Mn1 C5 91.80(12) . . ?
C3 Mn1 C4 94.46(12) . . ?
C2 Mn1 Sb1 85.82(12) . . ?
C2 Mn1 C5 90.48(12) . . ?
C2 Mn1 C4 89.67(12) . . ?
C2 Mn1 C1 172.59(16) . . ?
C2 Mn1 C3 93.98(17) . . ?
C5 N1 C6 177.2(3) . . ?
C4 N2 C36 177.1(3) . . ?
N1 C6 C7 118.0(2) . . ?
C11 C6 N1 118.9(2) . . ?
C11 C6 C7 123.1(2) . . ?
C6 C7 C24 121.3(2) . . ?
C8 C7 C6 117.3(2) . . ?
C8 C7 C24 121.4(2) . . ?
N2 C36 C41 118.5(2) . . ?
C37 C36 N2 118.2(2) . . ?
C37 C36 C41 123.2(2) . . ?
C6 C11 C12 121.1(2) . . ?
C10 C11 C6 117.5(2) . . ?
C10 C11 C12 121.4(2) . . ?
C1S N1S C5S 116.2(3) . . ?
N1 C5 Mn1 178.9(2) . . ?
C32 C24 C7 119.6(2) . . ?
C25 C24 C7 119.3(2) . . ?
C25 C24 C32 121.1(2) . . ?
C24 C32 C33 121.2(2) . . ?
C31 C32 C24 118.3(3) . . ?
C31 C32 C33 120.5(3) . . ?
C36 C41 C42 119.8(2) . . ?
C40 C41 C36 117.6(2) . . ?
C40 C41 C42 122.5(2) . . ?
N2 C4 Mn1 179.4(3) . . ?
C32 C33 H33 107.6 . . ?
C32 C33 C35 111.4(3) . . ?
C34 C33 C32 111.7(2) . . ?
C34 C33 H33 107.6 . . ?
C34 C33 C35 110.8(3) . . ?
C35 C33 H33 107.6 . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.5(3) . . ?
C61 C62 C54 118.3(3) . . ?
C61 C62 C63 120.4(3) . . ?
C54 C62 C63 121.2(2) . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C24 C25 C26 121.3(2) . . ?
C29 C25 C24 118.3(3) . . ?
C29 C25 C26 120.4(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C43 C42 C41 118.3(2) . . ?
C50 C42 C41 120.8(2) . . ?
C50 C42 C43 120.9(3) . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 C20 120.9(3) . . ?
C20 C12 C11 119.5(2) . . ?
C12 C13 C14 121.8(3) . . ?
C17 C13 C12 118.5(3) . . ?
C17 C13 C14 119.7(3) . . ?
C42 C43 C44 121.2(3) . . ?
C47 C43 C42 118.4(3) . . ?
C47 C43 C44 120.3(3) . . ?
C39 C38 H38 119.5 . . ?
C39 C38 C37 121.0(3) . . ?
C37 C38 H38 119.5 . . ?
C36 C37 C54 121.2(2) . . ?
C38 C37 C36 117.0(2) . . ?
C38 C37 C54 121.7(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C25 C26 H26 107.7 . . ?
C25 C26 C28 111.5(2) . . ?
C27 C26 C25 112.3(3) . . ?
C27 C26 H26 107.7 . . ?
C27 C26 C28 109.8(3) . . ?
C28 C26 H26 107.7 . . ?
C43 C44 H44 107.5 . . ?
C43 C44 C46 110.4(2) . . ?
C43 C44 C45 113.5(3) . . ?
C46 C44 H44 107.5 . . ?
C45 C44 H44 107.5 . . ?
C45 C44 C46 110.2(3) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 C62 121.0(3) . . ?
C60 C61 H61 119.5 . . ?
C12 C20 C21 121.9(2) . . ?
C19 C20 C12 118.4(3) . . ?
C19 C20 C21 119.7(3) . . ?
C60 C59 H59 119.4 . . ?
C60 C59 C55 121.2(3) . . ?
C55 C59 H59 119.4 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C50 C51 H51 108.0 . . ?
C50 C51 C53 109.5(3) . . ?
C50 C51 C52 113.1(3) . . ?
C53 C51 H51 108.0 . . ?
C52 C51 H51 108.0 . . ?
C52 C51 C53 109.9(3) . . ?
C25 C29 H29 119.4 . . ?
C30 C29 C25 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C62 C54 C37 119.5(2) . . ?
C55 C54 C62 120.9(3) . . ?
C55 C54 C37 119.6(2) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 119.9(3) . . ?
C59 C60 H60 120.0 . . ?
C42 C50 C51 121.8(3) . . ?
C49 C50 C42 118.1(3) . . ?
C49 C50 C51 120.1(3) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 C32 121.3(3) . . ?
C30 C31 H31 119.3 . . ?
C20 C21 H21 107.6 . . ?
C20 C21 C23 110.7(3) . . ?
C20 C21 C22 112.2(3) . . ?
C23 C21 H21 107.6 . . ?
C23 C21 C22 110.7(3) . . ?
C22 C21 H21 107.6 . . ?
C59 C55 C54 118.6(3) . . ?
C59 C55 C56 119.4(3) . . ?
C54 C55 C56 122.0(3) . . ?
C13 C17 H17 119.4 . . ?
C18 C17 C13 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C43 C47 H47 119.4 . . ?
C48 C47 C43 121.2(3) . . ?
C48 C47 H47 119.4 . . ?
C62 C63 H63 107.5 . . ?
C62 C63 C64 109.9(2) . . ?
C62 C63 C65 113.6(2) . . ?
C64 C63 H63 107.5 . . ?
C65 C63 H63 107.5 . . ?
C65 C63 C64 110.5(3) . . ?
C11S N3S C15S 116.5(5) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 C50 121.4(3) . . ?
C48 C49 H49 119.3 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
O1 C1 Mn1 179.0(3) . . ?
N1S C5S H5S 118.0 . . ?
N1S C5S C4S 124.0(3) . . ?
C4S C5S H5S 118.0 . . ?
C47 C48 C49 120.1(3) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
N1S C1S H1S 117.8 . . ?
N1S C1S C2S 124.4(3) . . ?
C2S C1S H1S 117.8 . . ?
C55 C56 H56 108.0 . . ?
C55 C56 C57 110.0(3) . . ?
C58 C56 C55 112.4(3) . . ?
C58 C56 H56 108.0 . . ?
C58 C56 C57 110.4(3) . . ?
C57 C56 H56 108.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C13 C14 H14 108.4 . . ?
C13 C14 H14A 104.7 . . ?
C13 C14 C15 105.8(4) . . ?
C13 C14 C16A 105.4(8) . . ?
C16 C14 C13 116.2(5) . . ?
C16 C14 H14 108.4 . . ?
C16 C14 C15 109.3(6) . . ?
C15 C14 H14 108.4 . . ?
C15A C14 C13 120.7(10) . . ?
C15A C14 H14A 104.7 . . ?
C15A C14 C16A 115.1(9) . . ?
C16A C14 H14A 104.7 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 C3 Mn1 179.5(4) . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O2 C2 Mn1 179.2(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C1S C2S H2S 120.8 . . ?
C1S C2S C3S 118.4(3) . . ?
C3S C2S H2S 120.8 . . ?
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 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2S C3S H3S 120.9 . . ?
C2S C3S C4S 118.2(3) . . ?
C4S C3S H3S 120.9 . . ?
C5S C4S C3S 118.7(3) . . ?
C5S C4S H4S 120.7 . . ?
C3S C4S H4S 120.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3S C11S H11S 117.8 . . ?
N3S C11S C12S 124.5(5) . . ?
C12S C11S H11S 117.8 . . ?
C12S C13S H13S 120.5 . . ?
C14S C13S H13S 120.5 . . ?
C14S C13S C12S 119.0(6) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11S C12S H12S 120.8 . . ?
C13S C12S C11S 118.3(5) . . ?
C13S C12S H12S 120.8 . . ?
N3S C15S H15S 118.8 . . ?
N3S C15S C14S 122.4(5) . . ?
C14S C15S H15S 118.8 . . ?
C13S C14S C15S 119.3(5) . . ?
C13S C14S H14S 120.3 . . ?
C15S C14S H14S 120.3 . . ?
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 . . ?
C8S C7S H7S 120.0 . . ?
C8S C7S C6S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C9S C8S C7S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C8S C9S C10S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C9S C10S N2S 120.0 . . ?
N2S C10S H10S 120.0 . . ?
C6S N2S C10S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
N2S C6S C7S 120.0 . . ?
N2S C6S H6S 120.0 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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
N1 C6 C7 C24 2.7(4) . . . . ?
N1 C6 C7 C8 -177.5(2) . . . . ?
N1 C6 C11 C10 178.9(2) . . . . ?
N1 C6 C11 C12 -1.9(4) . . . . ?
N2 C36 C41 C40 176.1(2) . . . . ?
N2 C36 C41 C42 0.7(4) . . . . ?
N2 C36 C37 C38 -176.1(2) . . . . ?
N2 C36 C37 C54 1.0(4) . . . . ?
C6 C7 C24 C32 -95.3(3) . . . . ?
C6 C7 C24 C25 85.6(3) . . . . ?
C6 C7 C8 C9 -1.8(4) . . . . ?
C6 C11 C10 C9 -1.0(4) . . . . ?
C6 C11 C12 C13 -92.2(3) . . . . ?
C6 C11 C12 C20 88.0(3) . . . . ?
C7 C6 C11 C10 -1.1(4) . . . . ?
C7 C6 C11 C12 178.1(2) . . . . ?
C7 C24 C32 C33 3.5(4) . . . . ?
C7 C24 C32 C31 -176.8(3) . . . . ?
C7 C24 C25 C26 -2.9(4) . . . . ?
C7 C24 C25 C29 176.6(3) . . . . ?
C36 C41 C40 C39 0.4(4) . . . . ?
C36 C41 C42 C43 78.7(3) . . . . ?
C36 C41 C42 C50 -100.7(3) . . . . ?
C36 C37 C54 C62 84.9(3) . . . . ?
C36 C37 C54 C55 -96.4(3) . . . . ?
C11 C6 C7 C24 -177.3(2) . . . . ?
C11 C6 C7 C8 2.5(4) . . . . ?
C11 C10 C9 C8 1.7(4) . . . . ?
C11 C12 C13 C17 -177.9(3) . . . . ?
C11 C12 C13 C14 3.8(4) . . . . ?
C11 C12 C20 C21 -0.8(4) . . . . ?
C11 C12 C20 C19 177.6(3) . . . . ?
N1S C5S C4S C3S 0.2(5) . . . . ?
N1S C1S C2S C3S -0.7(5) . . . . ?
C24 C7 C8 C9 178.0(3) . . . . ?
C24 C32 C33 C34 -116.3(3) . . . . ?
C24 C32 C33 C35 119.2(3) . . . . ?
C24 C32 C31 C30 -0.8(4) . . . . ?
C24 C25 C26 C27 -130.7(3) . . . . ?
C24 C25 C26 C28 105.5(3) . . . . ?
C24 C25 C29 C30 1.1(4) . . . . ?
C32 C24 C25 C26 178.0(3) . . . . ?
C32 C24 C25 C29 -2.5(4) . . . . ?
C41 C36 C37 C38 0.7(4) . . . . ?
C41 C36 C37 C54 177.8(2) . . . . ?
C41 C42 C43 C44 4.2(4) . . . . ?
C41 C42 C43 C47 -179.2(2) . . . . ?
C41 C42 C50 C51 -2.9(4) . . . . ?
C41 C42 C50 C49 179.7(3) . . . . ?
C33 C32 C31 C30 178.9(3) . . . . ?
C39 C38 C37 C36 -0.4(4) . . . . ?
C39 C38 C37 C54 -177.6(3) . . . . ?
C62 C61 C60 C59 1.2(4) . . . . ?
C62 C54 C55 C59 1.5(4) . . . . ?
C62 C54 C55 C56 -175.6(3) . . . . ?
C40 C41 C42 C43 -96.5(3) . . . . ?
C40 C41 C42 C50 84.0(3) . . . . ?
C40 C39 C38 C37 0.1(5) . . . . ?
C10 C11 C12 C13 87.1(3) . . . . ?
C10 C11 C12 C20 -92.7(3) . . . . ?
C10 C9 C8 C7 -0.2(4) . . . . ?
C25 C24 C32 C33 -177.4(3) . . . . ?
C25 C24 C32 C31 2.3(4) . . . . ?
C42 C41 C40 C39 175.7(3) . . . . ?
C42 C43 C44 C46 94.4(3) . . . . ?
C42 C43 C44 C45 -141.3(3) . . . . ?
C42 C43 C47 C48 -0.4(4) . . . . ?
C42 C50 C49 C48 -0.6(5) . . . . ?
C12 C11 C10 C9 179.7(3) . . . . ?
C12 C13 C17 C18 -0.4(5) . . . . ?
C12 C13 C14 C16 -131.5(7) . . . . ?
C12 C13 C14 C15 107.0(5) . . . . ?
C12 C13 C14 C15A 106.1(10) . . . . ?
C12 C13 C14 C16A -121.4(9) . . . . ?
C12 C20 C21 C23 104.9(3) . . . . ?
C12 C20 C21 C22 -130.8(3) . . . . ?
C12 C20 C19 C18 1.0(4) . . . . ?
C13 C12 C20 C21 179.4(3) . . . . ?
C13 C12 C20 C19 -2.1(4) . . . . ?
C13 C17 C18 C19 -0.7(5) . . . . ?
C43 C42 C50 C51 177.6(3) . . . . ?
C43 C42 C50 C49 0.2(4) . . . . ?
C43 C47 C48 C49 0.1(5) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C38 C37 C54 C62 -98.1(3) . . . . ?
C38 C37 C54 C55 80.6(4) . . . . ?
C37 C36 C41 C40 -0.7(4) . . . . ?
C37 C36 C41 C42 -176.1(2) . . . . ?
C37 C54 C55 C59 -177.2(3) . . . . ?
C37 C54 C55 C56 5.7(4) . . . . ?
C8 C7 C24 C32 84.9(3) . . . . ?
C8 C7 C24 C25 -94.2(3) . . . . ?
C26 C25 C29 C30 -179.3(3) . . . . ?
C44 C43 C47 C48 176.2(3) . . . . ?
C61 C62 C54 C37 176.5(2) . . . . ?
C61 C62 C54 C55 -2.2(4) . . . . ?
C61 C62 C63 C64 -90.6(3) . . . . ?
C61 C62 C63 C65 33.8(4) . . . . ?
C20 C12 C13 C17 1.9(4) . . . . ?
C20 C12 C13 C14 -176.4(3) . . . . ?
C59 C55 C56 C58 48.7(4) . . . . ?
C59 C55 C56 C57 -74.7(4) . . . . ?
C51 C50 C49 C48 -178.0(3) . . . . ?
C29 C25 C26 C27 49.8(4) . . . . ?
C29 C25 C26 C28 -74.0(4) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C54 C62 C61 C60 0.9(4) . . . . ?
C54 C62 C63 C64 86.5(3) . . . . ?
C54 C62 C63 C65 -149.2(3) . . . . ?
C54 C55 C56 C58 -134.1(3) . . . . ?
C54 C55 C56 C57 102.4(3) . . . . ?
C60 C59 C55 C54 0.6(5) . . . . ?
C60 C59 C55 C56 177.8(3) . . . . ?
C50 C42 C43 C44 -176.3(2) . . . . ?
C50 C42 C43 C47 0.3(4) . . . . ?
C50 C49 C48 C47 0.5(5) . . . . ?
C31 C32 C33 C34 64.0(4) . . . . ?
C31 C32 C33 C35 -60.4(4) . . . . ?
C31 C30 C29 C25 0.3(5) . . . . ?
C21 C20 C19 C18 179.4(3) . . . . ?
C55 C59 C60 C61 -1.9(5) . . . . ?
C17 C13 C14 C16 50.3(8) . . . . ?
C17 C13 C14 C15 -71.2(5) . . . . ?
C17 C13 C14 C15A -72.2(10) . . . . ?
C17 C13 C14 C16A 60.3(9) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C47 C43 C44 C46 -82.2(3) . . . . ?
C47 C43 C44 C45 42.1(4) . . . . ?
C63 C62 C61 C60 178.0(3) . . . . ?
C63 C62 C54 C37 -0.6(4) . . . . ?
C63 C62 C54 C55 -179.3(3) . . . . ?
N3S C11S C12S C13S -0.5(8) . . . . ?
N3S C15S C14S C13S -0.3(9) . . . . ?
C19 C20 C21 C23 -73.5(4) . . . . ?
C19 C20 C21 C22 50.8(4) . . . . ?
C5S N1S C1S C2S 0.6(5) . . . . ?
C1S N1S C5S C4S -0.3(5) . . . . ?
C1S C2S C3S C4S 0.5(5) . . . . ?
C14 C13 C17 C18 177.9(3) . . . . ?
C53 C51 C50 C42 -91.9(3) . . . . ?
C53 C51 C50 C49 85.4(3) . . . . ?
C52 C51 C50 C42 145.1(3) . . . . ?
C52 C51 C50 C49 -37.6(4) . . . . ?
C2S C3S C4S C5S -0.3(5) . . . . ?
C11S N3S C15S C14S 0.4(8) . . . . ?
C12S C13S C14S C15S -0.2(9) . . . . ?
C15S N3S C11S C12S 0.0(8) . . . . ?
C14S C13S C12S C11S 0.6(9) . . . . ?
C7S C8S C9S C10S 0.0 . . . . ?
C8S C7S C6S N2S 0.0 . . . . ?
C8S C9S C10S N2S 0.0 . . . . ?
C9S C10S N2S C6S 0.0 . . . . ?
C10S N2S C6S C7S 0.0 . . . . ?
C6S C7S C8S C9S 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_original_sample_id JFig1141
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT413_jfig1141            
;
PROBLEM: Short Inter XH3 .. XHn     H57C   ..  H9S     ..       1.93 Ang.  
RESPONSE: Results from crystallographic disorder
;
# end Validation Reply Form
####################################################################### 
# 
# 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_jfigcu128
_database_code_depnum_ccdc_archive 'CCDC 1538897'
_audit_update_record             
;
2017-03-20 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;
_audit_creation_date             2017-03-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            Mn(FHF)(CO)3(CNArDipp2)
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C65 H74.57 F1.57 Mn N2 O3, 0.43(F), C2 H5 O0.47'
_chemical_formula_sum            'C67 H79.57 F2 Mn N2 O3.47'
_chemical_formula_weight         1061.27
_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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.1678(5)
_cell_length_b                   16.5149(4)
_cell_length_c                   20.6165(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.1020(10)
_cell_angle_gamma                90
_cell_volume                     5957.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3483
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.11
_cell_measurement_theta_min      3.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.221
_exptl_absorpt_correction_T_max  0.5210
_exptl_absorpt_correction_T_min  0.4202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2265
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46752
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         68.284
_diffrn_reflns_theta_min         2.525
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker MicroStar FR-592'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9629
_reflns_number_total             10877
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         10877
_refine_ls_number_restraints     654
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+3.8567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C1S2) = Uanis(C1S)
Uanis(C2S2) = Uanis(C2S)
3. 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
4. Others
 Sof(C1S)=Sof(H1SC)=Sof(H1SD)=Sof(C2S)=Sof(H2SD)=Sof(H2SE)=Sof(H2SF)=1-FVAR(1)
 Sof(C1S2)=Sof(H1SA)=Sof(H1SB)=Sof(C2S2)=Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=FVAR(1)
 Sof(F4)=Sof(H4)=Sof(F2)=Sof(O4)=Sof(C5)=1-FVAR(2)
 Sof(F1)=Sof(F3)=Sof(O3)=Sof(C6)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C27(H27), C34(H34), C45(H45), C52(H52), C57(H57), C64(H64)
5.b Secondary CH2 refined with riding coordinates:
 C1S2(H1SA,H1SB), C1S(H1SC,H1SD)
5.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C30(H30), C31(H31),
 C32(H32), C39(H39), C40(H40), C41(H41), C48(H48), C49(H49), C51(H51), C60(H60),
  C61(H61), C62(H62)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C2S2(H2SA,H2SB,H2SC), C2S(H2SD,H2SE,H2SF)
;
_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
Mn01 Mn 0.73673(2) 0.55559(2) 0.26062(2) 0.02196(10) Uani 1 1 d . U . . .
F4 F 0.53981(16) 0.52054(17) 0.13128(17) 0.0620(10) Uani 0.568(4) 1 d . U . A 1
H4 H 0.600(3) 0.500(3) 0.176(2) 0.013(10) Uiso 0.568(4) 1 d . . . A 1
F2 F 0.6479(6) 0.4850(5) 0.2267(5) 0.0467(19) Uani 0.568(4) 1 d . U . A 1
F1 F 0.8286(7) 0.6278(7) 0.2935(6) 0.072(3) Uani 0.432(4) 1 d . U . A 2
F3 F 0.9346(2) 0.6603(3) 0.3919(2) 0.0663(14) Uani 0.432(4) 1 d . U . A 2
O1 O 0.68097(14) 0.63425(13) 0.11680(11) 0.0644(6) Uani 1 1 d . U . . .
O2 O 0.79155(15) 0.48023(16) 0.40618(11) 0.0775(8) Uani 1 1 d . U . . .
O4 O 0.8790(2) 0.6520(3) 0.3196(3) 0.0746(16) Uani 0.568(4) 1 d . U . A 1
O3 O 0.6021(4) 0.4504(5) 0.2054(5) 0.102(4) Uani 0.432(4) 1 d . U . A 2
N1 N 0.82243(9) 0.42761(10) 0.21221(9) 0.0212(3) Uani 1 1 d . U . . .
N2 N 0.65038(8) 0.68108(9) 0.31106(8) 0.0166(3) Uani 1 1 d . U . . .
C1 C 0.79031(10) 0.47549(12) 0.23043(10) 0.0234(4) Uani 1 1 d . U . . .
C2 C 0.68196(10) 0.63460(11) 0.29118(10) 0.0199(4) Uani 1 1 d . U . . .
C3 C 0.70193(14) 0.60476(15) 0.17106(13) 0.0383(5) Uani 1 1 d . U . . .
C4 C 0.77092(16) 0.50832(16) 0.35073(13) 0.0455(6) Uani 1 1 d . U . . .
C7 C 0.86133(10) 0.37032(11) 0.18945(11) 0.0216(4) Uani 1 1 d . U . . .
C8 C 0.93704(11) 0.35217(12) 0.23427(11) 0.0264(4) Uani 1 1 d . U . . .
C9 C 0.97431(12) 0.29470(14) 0.21015(12) 0.0328(5) Uani 1 1 d . U . . .
H9 H 1.025982 0.281179 0.238891 0.039 Uiso 1 1 calc R . . . .
C10 C 0.93710(12) 0.25706(14) 0.14492(13) 0.0346(5) Uani 1 1 d . U . . .
H10 H 0.963467 0.218140 0.129428 0.042 Uiso 1 1 calc R . . . .
C11 C 0.86157(12) 0.27578(12) 0.10203(12) 0.0285(4) Uani 1 1 d . U . . .
H11 H 0.836745 0.249374 0.057502 0.034 Uiso 1 1 calc R . . . .
C12 C 0.82165(11) 0.33292(11) 0.12350(11) 0.0226(4) Uani 1 1 d . U . . .
C13 C 0.73980(11) 0.35446(12) 0.08049(11) 0.0237(4) Uani 1 1 d . U . . .
C14 C 0.68309(11) 0.31762(13) 0.09742(11) 0.0288(4) Uani 1 1 d . U . . .
C15 C 0.60736(12) 0.34110(16) 0.05895(13) 0.0411(6) Uani 1 1 d . U . . .
H15 H 0.568135 0.316627 0.069177 0.049 Uiso 1 1 calc R . . . .
C16 C 0.58829(14) 0.39893(18) 0.00651(14) 0.0493(7) Uani 1 1 d . U . . .
H16 H 0.536397 0.414424 -0.018675 0.059 Uiso 1 1 calc R . . . .
C17 C 0.64447(15) 0.43450(16) -0.00957(13) 0.0443(6) Uani 1 1 d . U . . .
H17 H 0.630679 0.473965 -0.046218 0.053 Uiso 1 1 calc R . . . .
C18 C 0.72126(13) 0.41338(13) 0.02718(12) 0.0314(5) Uani 1 1 d . U . . .
C19 C 0.78177(16) 0.45174(14) 0.00734(14) 0.0402(6) Uani 1 1 d . U . . .
H19 H 0.832428 0.440482 0.047142 0.048 Uiso 1 1 calc R . . . .
C20 C 0.7824(2) 0.4116(2) -0.05903(18) 0.0653(9) Uani 1 1 d . U . . .
H20A H 0.788729 0.353015 -0.051552 0.098 Uiso 1 1 calc GR . . . .
H20B H 0.824945 0.433297 -0.068542 0.098 Uiso 1 1 calc GR . . . .
H20C H 0.734103 0.422828 -0.099655 0.098 Uiso 1 1 calc GR . . . .
C21 C 0.7740(3) 0.54307(18) -0.0009(2) 0.0782(11) Uani 1 1 d . U . . .
H21A H 0.727625 0.556360 -0.042907 0.117 Uiso 1 1 calc GR . . . .
H21B H 0.818677 0.565234 -0.006394 0.117 Uiso 1 1 calc GR . . . .
H21C H 0.770664 0.566561 0.041438 0.117 Uiso 1 1 calc GR . . . .
C22 C 0.70342(13) 0.25245(14) 0.15346(13) 0.0362(5) Uani 1 1 d . U . . .
H22 H 0.756064 0.264477 0.189693 0.043 Uiso 1 1 calc R . . . .
C23 C 0.70649(17) 0.16997(15) 0.12097(17) 0.0503(7) Uani 1 1 d . U . . .
H23A H 0.655851 0.156622 0.084472 0.075 Uiso 1 1 calc GR . . . .
H23B H 0.722045 0.128485 0.158200 0.075 Uiso 1 1 calc GR . . . .
H23C H 0.743541 0.171948 0.099425 0.075 Uiso 1 1 calc GR . . . .
C24 C 0.65046(17) 0.2497(2) 0.19249(17) 0.0578(8) Uani 1 1 d . U . . .
H24A H 0.647271 0.303787 0.210723 0.087 Uiso 1 1 calc GR . . . .
H24B H 0.670842 0.211466 0.232167 0.087 Uiso 1 1 calc GR . . . .
H24C H 0.599374 0.232246 0.159540 0.087 Uiso 1 1 calc GR . . . .
C25 C 0.97382(11) 0.39201(13) 0.30529(11) 0.0286(4) Uani 1 1 d . U . . .
C26 C 0.96267(12) 0.35763(16) 0.36276(12) 0.0366(5) Uani 1 1 d . U . . .
C27 C 0.91714(14) 0.27977(18) 0.35511(14) 0.0450(6) Uani 1 1 d . U . . .
H27 H 0.905095 0.258154 0.306394 0.054 Uiso 1 1 calc R . . . .
C28 C 0.84109(15) 0.2936(2) 0.36062(18) 0.0578(8) Uani 1 1 d . U . . .
H28A H 0.850565 0.313823 0.408170 0.087 Uiso 1 1 calc GR . . . .
H28B H 0.812891 0.242407 0.352267 0.087 Uiso 1 1 calc GR . . . .
H28C H 0.810946 0.333428 0.324950 0.087 Uiso 1 1 calc GR . . . .
C29 C 0.96273(16) 0.21519(19) 0.40735(19) 0.0594(8) Uani 1 1 d . U . . .
H29A H 1.011501 0.206862 0.403462 0.089 Uiso 1 1 calc GR . . . .
H29B H 0.933757 0.164406 0.396652 0.089 Uiso 1 1 calc GR . . . .
H29C H 0.972444 0.232497 0.455753 0.089 Uiso 1 1 calc GR . . . .
C30 C 0.99507(14) 0.39653(18) 0.42821(14) 0.0457(6) Uani 1 1 d . U . . .
H30 H 0.988555 0.374328 0.467883 0.055 Uiso 1 1 calc R . . . .
C31 C 1.03656(14) 0.46693(19) 0.43628(14) 0.0475(6) Uani 1 1 d . U . . .
H31 H 1.058216 0.492704 0.481374 0.057 Uiso 1 1 calc R . . . .
C32 C 1.04688(13) 0.50028(15) 0.37935(13) 0.0402(5) Uani 1 1 d . U . . .
H32 H 1.075357 0.548951 0.385783 0.048 Uiso 1 1 calc R . . . .
C33 C 1.01619(12) 0.46368(14) 0.31268(12) 0.0321(5) Uani 1 1 d . U . . .
C34 C 1.02714(14) 0.50108(14) 0.24995(13) 0.0387(5) Uani 1 1 d . U . . .
H34 H 1.019809 0.456984 0.214517 0.046 Uiso 1 1 calc R . . . .
C35 C 1.10678(14) 0.53671(19) 0.26926(16) 0.0511(7) Uani 1 1 d . U . . .
H35A H 1.113480 0.584501 0.299402 0.077 Uiso 1 1 calc GR . . . .
H35B H 1.112353 0.552327 0.225760 0.077 Uiso 1 1 calc GR . . . .
H35C H 1.145538 0.496139 0.294985 0.077 Uiso 1 1 calc GR . . . .
C36 C 0.96792(16) 0.5657(2) 0.2136(2) 0.0714(11) Uani 1 1 d . U . . .
H36A H 0.916860 0.541260 0.194437 0.107 Uiso 1 1 calc GR . . . .
H36B H 0.977881 0.589722 0.174751 0.107 Uiso 1 1 calc GR . . . .
H36C H 0.970682 0.607776 0.248037 0.107 Uiso 1 1 calc GR . . . .
C37 C 0.61734(9) 0.73997(10) 0.33867(9) 0.0145(3) Uani 1 1 d . U . . .
C38 C 0.62210(9) 0.72966(10) 0.40789(9) 0.0148(3) Uani 1 1 d . U . . .
C39 C 0.59231(10) 0.79135(11) 0.43506(9) 0.0166(3) Uani 1 1 d . U . . .
H39 H 0.595373 0.786997 0.482098 0.020 Uiso 1 1 calc R . . . .
C40 C 0.55825(10) 0.85900(11) 0.39474(9) 0.0174(4) Uani 1 1 d . U . . .
H40 H 0.538803 0.900684 0.414483 0.021 Uiso 1 1 calc R . . . .
C41 C 0.55244(10) 0.86608(11) 0.32551(9) 0.0178(4) Uani 1 1 d . U . . .
H41 H 0.528045 0.912205 0.298103 0.021 Uiso 1 1 calc R . . . .
C42 C 0.58174(10) 0.80676(11) 0.29571(9) 0.0161(3) Uani 1 1 d . U . . .
C43 C 0.65678(10) 0.65538(11) 0.45069(9) 0.0164(3) Uani 1 1 d . U . . .
C44 C 0.73148(10) 0.65951(11) 0.50462(10) 0.0201(4) Uani 1 1 d . U . . .
C45 C 0.77920(10) 0.73590(12) 0.51721(10) 0.0237(4) Uani 1 1 d . U . . .
H45 H 0.743298 0.783002 0.502531 0.028 Uiso 1 1 calc R . . . .
C46 C 0.82314(12) 0.73509(15) 0.46946(12) 0.0340(5) Uani 1 1 d . U . . .
H46A H 0.857906 0.688578 0.481804 0.051 Uiso 1 1 calc GR . . . .
H46B H 0.852679 0.785231 0.476468 0.051 Uiso 1 1 calc GR . . . .
H46C H 0.786884 0.730938 0.419611 0.051 Uiso 1 1 calc GR . . . .
C47 C 0.83357(12) 0.74842(14) 0.59483(12) 0.0339(5) Uani 1 1 d . U . . .
H47A H 0.804828 0.745512 0.624658 0.051 Uiso 1 1 calc GR . . . .
H47B H 0.857929 0.801659 0.600415 0.051 Uiso 1 1 calc GR . . . .
H47C H 0.872859 0.706140 0.609289 0.051 Uiso 1 1 calc GR . . . .
C48 C 0.76206(11) 0.58999(12) 0.54452(11) 0.0260(4) Uani 1 1 d . U . . .
H48 H 0.812496 0.591394 0.580694 0.031 Uiso 1 1 calc R . . . .
C49 C 0.72039(12) 0.51917(12) 0.53242(11) 0.0294(4) Uani 1 1 d . U . . .
H49 H 0.742229 0.472564 0.560360 0.035 Uiso 1 1 calc R . . . .
C50 C 0.61401(10) 0.58363(11) 0.43788(10) 0.0198(4) Uani 1 1 d . U . . .
C51 C 0.64712(12) 0.51576(12) 0.47989(11) 0.0267(4) Uani 1 1 d . U . . .
H51 H 0.618839 0.466794 0.472162 0.032 Uiso 1 1 calc R . . . .
C52 C 0.53341(11) 0.57688(11) 0.37998(10) 0.0224(4) Uani 1 1 d . U . . .
H52 H 0.518887 0.630740 0.356037 0.027 Uiso 1 1 calc R . . . .
C53 C 0.52950(13) 0.51416(13) 0.32386(11) 0.0314(5) Uani 1 1 d . U . . .
H53A H 0.567429 0.527476 0.304954 0.047 Uiso 1 1 calc GR . . . .
H53B H 0.478295 0.514639 0.285163 0.047 Uiso 1 1 calc GR . . . .
H53C H 0.540273 0.460244 0.345573 0.047 Uiso 1 1 calc GR . . . .
C54 C 0.47476(12) 0.55458(14) 0.41000(12) 0.0323(5) Uani 1 1 d . U . . .
H54A H 0.487089 0.501170 0.432559 0.048 Uiso 1 1 calc GR . . . .
H54B H 0.423537 0.553260 0.371345 0.048 Uiso 1 1 calc GR . . . .
H54C H 0.476157 0.595046 0.445275 0.048 Uiso 1 1 calc GR . . . .
C55 C 0.57481(11) 0.81275(11) 0.22085(10) 0.0192(4) Uani 1 1 d . U . . .
C56 C 0.50591(11) 0.79037(12) 0.16445(10) 0.0239(4) Uani 1 1 d . U . . .
C57 C 0.43840(12) 0.75884(13) 0.17813(11) 0.0300(4) Uani 1 1 d . U . . .
H57 H 0.441150 0.783642 0.223369 0.036 Uiso 1 1 calc R . . . .
C58 C 0.44451(14) 0.66759(15) 0.18818(12) 0.0385(5) Uani 1 1 d . U . . .
H58A H 0.442492 0.641855 0.144620 0.058 Uiso 1 1 calc GR . . . .
H58B H 0.401959 0.647967 0.198644 0.058 Uiso 1 1 calc GR . . . .
H58C H 0.493014 0.654093 0.227762 0.058 Uiso 1 1 calc GR . . . .
C59 C 0.36089(14) 0.78144(17) 0.11894(16) 0.0506(7) Uani 1 1 d . U . . .
H59A H 0.358958 0.840005 0.110728 0.076 Uiso 1 1 calc GR . . . .
H59B H 0.319813 0.765812 0.133143 0.076 Uiso 1 1 calc GR . . . .
H59C H 0.354388 0.752932 0.075150 0.076 Uiso 1 1 calc GR . . . .
C60 C 0.50108(14) 0.79554(13) 0.09548(11) 0.0331(5) Uani 1 1 d . U . . .
H60 H 0.455068 0.780244 0.056833 0.040 Uiso 1 1 calc R . . . .
C61 C 0.56213(15) 0.82256(13) 0.08235(12) 0.0371(5) Uani 1 1 d . U . . .
H61 H 0.557930 0.825321 0.034870 0.045 Uiso 1 1 calc R . . . .
C62 C 0.62903(14) 0.84554(14) 0.13744(12) 0.0354(5) Uani 1 1 d . U . . .
H62 H 0.670407 0.864739 0.127590 0.042 Uiso 1 1 calc R . . . .
C63 C 0.63689(12) 0.84101(12) 0.20775(11) 0.0269(4) Uani 1 1 d . U . . .
C64 C 0.71024(12) 0.86951(16) 0.26702(13) 0.0378(5) Uani 1 1 d . U . . .
H64 H 0.709637 0.851625 0.313131 0.045 Uiso 1 1 calc R . . . .
C65 C 0.78121(16) 0.83315(19) 0.2617(2) 0.0614(8) Uani 1 1 d . U . . .
H65A H 0.775741 0.774173 0.257086 0.092 Uiso 1 1 calc GR . . . .
H65B H 0.826611 0.846634 0.304551 0.092 Uiso 1 1 calc GR . . . .
H65C H 0.786680 0.855372 0.219906 0.092 Uiso 1 1 calc GR . . . .
C66 C 0.71451(16) 0.96161(18) 0.26766(18) 0.0545(7) Uani 1 1 d . U . . .
H66A H 0.714561 0.980657 0.222658 0.082 Uiso 1 1 calc GR . . . .
H66B H 0.761532 0.979325 0.307089 0.082 Uiso 1 1 calc GR . . . .
H66C H 0.670189 0.984098 0.273633 0.082 Uiso 1 1 calc GR . . . .
C5 C 0.8216(5) 0.6183(8) 0.2924(5) 0.038(2) Uani 0.568(4) 1 d . U . A 1
C6 C 0.6506(13) 0.4805(9) 0.2333(11) 0.032(3) Uani 0.432(4) 1 d . U . A 2
O1S O 1.000000 1.000000 0.500000 0.095(2) Uani 0.932(13) 2 d S TU P . .
C1S2 C 1.0097(4) 0.9566(4) 0.4523(3) 0.0666(12) Uani 0.546(4) 1 d . U . B 1
H1SA H 1.055078 0.921753 0.475898 0.080 Uiso 0.546(4) 1 calc R . . B 1
H1SB H 1.020413 0.993048 0.419383 0.080 Uiso 0.546(4) 1 calc R . . B 1
C2S2 C 0.9452(4) 0.9059(4) 0.4115(4) 0.0686(13) Uani 0.546(4) 1 d . U . B 1
H2SA H 0.957129 0.874524 0.376930 0.103 Uiso 0.546(4) 1 calc GR . . B 1
H2SB H 0.900338 0.939924 0.386319 0.103 Uiso 0.546(4) 1 calc GR . . B 1
H2SC H 0.934529 0.868912 0.443432 0.103 Uiso 0.546(4) 1 calc GR . . B 1
C1S C 0.9578(4) 0.9394(5) 0.4645(4) 0.0666(12) Uani 0.454(4) 1 d . U . B 2
H1SC H 0.909860 0.962181 0.428487 0.080 Uiso 0.454(4) 1 calc R . . B 2
H1SD H 0.943845 0.907255 0.497910 0.080 Uiso 0.454(4) 1 calc R . . B 2
C2S C 0.9895(5) 0.8821(5) 0.4271(5) 0.0686(13) Uani 0.454(4) 1 d . U . B 2
H2SD H 0.949251 0.844849 0.397612 0.103 Uiso 0.454(4) 1 calc GR . . B 2
H2SE H 1.031645 0.851183 0.462214 0.103 Uiso 0.454(4) 1 calc GR . . B 2
H2SF H 1.008408 0.912826 0.396838 0.103 Uiso 0.454(4) 1 calc GR . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn01 F2 1.943(11) . ?
Mn01 F1 2.002(12) . ?
Mn01 C1 1.927(2) . ?
Mn01 C2 1.9343(19) . ?
Mn01 C3 1.873(2) . ?
Mn01 C4 1.870(3) . ?
Mn01 C5 1.811(12) . ?
Mn01 C6 1.955(19) . ?
F4 H4 1.20(5) . ?
F2 H4 1.10(5) . ?
O1 C3 1.133(3) . ?
O2 C4 1.144(3) . ?
O4 C5 1.153(13) . ?
O3 C6 1.00(3) . ?
N1 C1 1.155(3) . ?
N1 C7 1.399(2) . ?
N2 C2 1.152(2) . ?
N2 C37 1.402(2) . ?
C7 C8 1.398(3) . ?
C7 C12 1.402(3) . ?
C8 C9 1.396(3) . ?
C8 C25 1.494(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(3) . ?
C12 C13 1.496(3) . ?
C13 C14 1.408(3) . ?
C13 C18 1.401(3) . ?
C14 C15 1.395(3) . ?
C14 C22 1.509(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(3) . ?
C18 C19 1.517(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.525(4) . ?
C19 C21 1.518(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.530(3) . ?
C22 C24 1.532(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.407(3) . ?
C25 C33 1.408(3) . ?
C26 C27 1.526(4) . ?
C26 C30 1.391(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.525(3) . ?
C27 C29 1.514(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.380(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(3) . ?
C33 C34 1.523(3) . ?
C34 H34 1.0000 . ?
C34 C35 1.529(4) . ?
C34 C36 1.514(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.403(2) . ?
C37 C42 1.405(2) . ?
C38 C39 1.392(2) . ?
C38 C43 1.499(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(2) . ?
C42 C55 1.497(2) . ?
C43 C44 1.411(3) . ?
C43 C50 1.403(3) . ?
C44 C45 1.517(3) . ?
C44 C48 1.394(3) . ?
C45 H45 1.0000 . ?
C45 C46 1.535(3) . ?
C45 C47 1.526(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.380(3) . ?
C49 H49 0.9500 . ?
C49 C51 1.381(3) . ?
C50 C51 1.400(3) . ?
C50 C52 1.522(3) . ?
C51 H51 0.9500 . ?
C52 H52 1.0000 . ?
C52 C53 1.532(3) . ?
C52 C54 1.533(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.407(3) . ?
C55 C63 1.403(3) . ?
C56 C57 1.524(3) . ?
C56 C60 1.389(3) . ?
C57 H57 1.0000 . ?
C57 C58 1.519(3) . ?
C57 C59 1.535(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.379(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.374(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.397(3) . ?
C63 C64 1.513(3) . ?
C64 H64 1.0000 . ?
C64 C65 1.532(3) . ?
C64 C66 1.523(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O1S C1S2 1.289(7) . ?
O1S C1S2 1.289(7) 3_776 ?
O1S C1S 1.307(8) 3_776 ?
O1S C1S 1.307(8) . ?
C1S2 H1SA 0.9900 . ?
C1S2 H1SB 0.9900 . ?
C1S2 C2S2 1.444(9) . ?
C2S2 H2SA 0.9800 . ?
C2S2 H2SB 0.9800 . ?
C2S2 H2SC 0.9800 . ?
C1S H1SC 0.9900 . ?
C1S H1SD 0.9900 . ?
C1S C2S 1.497(11) . ?
C2S H2SD 0.9800 . ?
C2S H2SE 0.9800 . ?
C2S H2SF 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
C1 Mn01 F2 88.7(2) . . ?
C1 Mn01 F1 90.4(3) . . ?
C1 Mn01 C2 179.06(8) . . ?
C1 Mn01 C6 88.3(6) . . ?
C2 Mn01 F2 90.5(2) . . ?
C2 Mn01 F1 90.4(3) . . ?
C2 Mn01 C6 90.9(6) . . ?
C3 Mn01 F2 89.9(3) . . ?
C3 Mn01 F1 89.2(4) . . ?
C3 Mn01 C1 90.08(9) . . ?
C3 Mn01 C2 90.37(9) . . ?
C3 Mn01 C6 94.2(6) . . ?
C4 Mn01 F2 90.4(3) . . ?
C4 Mn01 F1 90.5(4) . . ?
C4 Mn01 C1 91.00(9) . . ?
C4 Mn01 C2 88.55(9) . . ?
C4 Mn01 C3 178.88(10) . . ?
C4 Mn01 C6 86.2(6) . . ?
C5 Mn01 F2 178.0(4) . . ?
C5 Mn01 C1 89.5(4) . . ?
C5 Mn01 C2 91.3(4) . . ?
C5 Mn01 C3 90.8(4) . . ?
C5 Mn01 C4 88.9(4) . . ?
C6 Mn01 F1 176.4(6) . . ?
Mn01 F2 H4 118(3) . . ?
C1 N1 C7 179.2(2) . . ?
C2 N2 C37 175.69(18) . . ?
N1 C1 Mn01 179.84(19) . . ?
N2 C2 Mn01 178.33(17) . . ?
O1 C3 Mn01 179.7(2) . . ?
O2 C4 Mn01 179.1(2) . . ?
N1 C7 C12 118.11(16) . . ?
C8 C7 N1 118.35(17) . . ?
C8 C7 C12 123.52(17) . . ?
C7 C8 C25 120.03(17) . . ?
C9 C8 C7 117.03(19) . . ?
C9 C8 C25 122.91(18) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.01(19) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.52(19) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C13 119.50(16) . . ?
C11 C12 C7 117.07(18) . . ?
C11 C12 C13 123.43(18) . . ?
C14 C13 C12 118.63(18) . . ?
C18 C13 C12 119.92(18) . . ?
C18 C13 C14 121.36(19) . . ?
C13 C14 C22 120.91(18) . . ?
C15 C14 C13 117.9(2) . . ?
C15 C14 C22 121.1(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(2) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C19 121.6(2) . . ?
C17 C18 C13 118.2(2) . . ?
C17 C18 C19 120.1(2) . . ?
C18 C19 H19 107.1 . . ?
C18 C19 C20 110.4(2) . . ?
C18 C19 C21 113.2(3) . . ?
C20 C19 H19 107.1 . . ?
C21 C19 H19 107.1 . . ?
C21 C19 C20 111.6(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22 107.2 . . ?
C14 C22 C23 110.1(2) . . ?
C14 C22 C24 113.8(2) . . ?
C23 C22 H22 107.2 . . ?
C23 C22 C24 110.9(2) . . ?
C24 C22 H22 107.2 . . ?
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 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C8 118.3(2) . . ?
C26 C25 C33 121.8(2) . . ?
C33 C25 C8 119.79(19) . . ?
C25 C26 C27 122.0(2) . . ?
C30 C26 C25 118.0(2) . . ?
C30 C26 C27 120.0(2) . . ?
C26 C27 H27 107.0 . . ?
C28 C27 C26 113.0(2) . . ?
C28 C27 H27 107.0 . . ?
C29 C27 C26 112.4(2) . . ?
C29 C27 H27 107.0 . . ?
C29 C27 C28 110.1(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 119.6 . . ?
C31 C30 C26 120.9(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.1(2) . . ?
C33 C32 H32 119.5 . . ?
C25 C33 C34 121.5(2) . . ?
C32 C33 C25 117.6(2) . . ?
C32 C33 C34 120.8(2) . . ?
C33 C34 H34 107.3 . . ?
C33 C34 C35 113.8(2) . . ?
C35 C34 H34 107.3 . . ?
C36 C34 C33 111.8(2) . . ?
C36 C34 H34 107.3 . . ?
C36 C34 C35 108.9(2) . . ?
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 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 C38 118.44(15) . . ?
N2 C37 C42 118.20(15) . . ?
C38 C37 C42 123.35(15) . . ?
C37 C38 C43 121.82(15) . . ?
C39 C38 C37 116.97(16) . . ?
C39 C38 C43 121.21(15) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.22(16) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.26(16) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.11(16) . . ?
C42 C41 H41 119.4 . . ?
C37 C42 C55 121.16(15) . . ?
C41 C42 C37 117.03(16) . . ?
C41 C42 C55 121.80(16) . . ?
C44 C43 C38 119.19(16) . . ?
C50 C43 C38 119.72(15) . . ?
C50 C43 C44 121.06(16) . . ?
C43 C44 C45 121.45(16) . . ?
C48 C44 C43 118.15(17) . . ?
C48 C44 C45 120.33(17) . . ?
C44 C45 H45 107.6 . . ?
C44 C45 C46 109.48(17) . . ?
C44 C45 C47 113.44(17) . . ?
C46 C45 H45 107.6 . . ?
C47 C45 H45 107.6 . . ?
C47 C45 C46 110.81(17) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48 119.4 . . ?
C49 C48 C44 121.21(18) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C51 120.30(18) . . ?
C51 C49 H49 119.9 . . ?
C43 C50 C52 122.49(16) . . ?
C51 C50 C43 118.50(17) . . ?
C51 C50 C52 119.01(17) . . ?
C49 C51 C50 120.76(19) . . ?
C49 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C50 C52 H52 108.1 . . ?
C50 C52 C53 111.26(16) . . ?
C50 C52 C54 112.19(16) . . ?
C53 C52 H52 108.1 . . ?
C53 C52 C54 108.94(16) . . ?
C54 C52 H52 108.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C42 119.53(16) . . ?
C63 C55 C42 119.67(17) . . ?
C63 C55 C56 120.80(17) . . ?
C55 C56 C57 121.21(17) . . ?
C60 C56 C55 118.52(19) . . ?
C60 C56 C57 120.24(19) . . ?
C56 C57 H57 107.9 . . ?
C56 C57 C59 112.90(19) . . ?
C58 C57 C56 109.88(18) . . ?
C58 C57 H57 107.9 . . ?
C58 C57 C59 110.20(19) . . ?
C59 C57 H57 107.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60 119.5 . . ?
C61 C60 C56 120.9(2) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.50(19) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(2) . . ?
C63 C62 H62 119.6 . . ?
C55 C63 C64 121.97(18) . . ?
C62 C63 C55 118.5(2) . . ?
C62 C63 C64 119.50(19) . . ?
C63 C64 H64 108.0 . . ?
C63 C64 C65 112.3(2) . . ?
C63 C64 C66 110.3(2) . . ?
C65 C64 H64 108.0 . . ?
C66 C64 H64 108.0 . . ?
C66 C64 C65 110.2(2) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O4 C5 Mn01 171.7(10) . . ?
O3 C6 Mn01 162.8(16) . . ?
C1S2 O1S C1S2 180.0(5) . 3_776 ?
C1S2 O1S C1S 127.2(4) . 3_776 ?
C1S2 O1S C1S 52.8(4) 3_776 3_776 ?
C1S O1S C1S 180.0(7) 3_776 . ?
O1S C1S2 H1SA 108.7 . . ?
O1S C1S2 H1SB 108.7 . . ?
O1S C1S2 C2S2 114.3(5) . . ?
H1SA C1S2 H1SB 107.6 . . ?
C2S2 C1S2 H1SA 108.7 . . ?
C2S2 C1S2 H1SB 108.7 . . ?
C1S2 C2S2 H2SA 109.5 . . ?
C1S2 C2S2 H2SB 109.5 . . ?
C1S2 C2S2 H2SC 109.5 . . ?
H2SA C2S2 H2SB 109.5 . . ?
H2SA C2S2 H2SC 109.5 . . ?
H2SB C2S2 H2SC 109.5 . . ?
O1S C1S H1SC 107.6 . . ?
O1S C1S H1SD 107.6 . . ?
O1S C1S C2S 119.0(6) . . ?
H1SC C1S H1SD 107.0 . . ?
C2S C1S H1SC 107.6 . . ?
C2S C1S H1SD 107.6 . . ?
C1S C2S H2SD 109.5 . . ?
C1S C2S H2SE 109.5 . . ?
C1S C2S H2SF 109.5 . . ?
H2SD C2S H2SE 109.5 . . ?
H2SD C2S H2SF 109.5 . . ?
H2SE C2S H2SF 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
N1 C7 C8 C9 179.90(18) . . . . ?
N1 C7 C8 C25 1.6(3) . . . . ?
N1 C7 C12 C11 -179.79(17) . . . . ?
N1 C7 C12 C13 -0.7(3) . . . . ?
N2 C37 C38 C39 176.67(15) . . . . ?
N2 C37 C38 C43 -4.0(2) . . . . ?
N2 C37 C42 C41 -177.20(15) . . . . ?
N2 C37 C42 C55 3.7(2) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C7 C8 C25 C26 84.9(2) . . . . ?
C7 C8 C25 C33 -93.0(2) . . . . ?
C7 C12 C13 C14 -81.1(2) . . . . ?
C7 C12 C13 C18 95.5(2) . . . . ?
C8 C7 C12 C11 -1.2(3) . . . . ?
C8 C7 C12 C13 177.88(18) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C8 C25 C26 C27 2.4(3) . . . . ?
C8 C25 C26 C30 -177.98(19) . . . . ?
C8 C25 C33 C32 177.54(18) . . . . ?
C8 C25 C33 C34 -1.4(3) . . . . ?
C9 C8 C25 C26 -93.4(2) . . . . ?
C9 C8 C25 C33 88.7(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 C7 0.4(3) . . . . ?
C10 C11 C12 C13 -178.6(2) . . . . ?
C11 C12 C13 C14 97.9(2) . . . . ?
C11 C12 C13 C18 -85.4(2) . . . . ?
C12 C7 C8 C9 1.3(3) . . . . ?
C12 C7 C8 C25 -177.01(19) . . . . ?
C12 C13 C14 C15 177.14(18) . . . . ?
C12 C13 C14 C22 -5.2(3) . . . . ?
C12 C13 C18 C17 -177.08(19) . . . . ?
C12 C13 C18 C19 5.1(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C13 C14 C22 C23 -84.9(2) . . . . ?
C13 C14 C22 C24 150.0(2) . . . . ?
C13 C18 C19 C20 99.2(3) . . . . ?
C13 C18 C19 C21 -134.9(3) . . . . ?
C14 C13 C18 C17 -0.5(3) . . . . ?
C14 C13 C18 C19 -178.38(19) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C14 C22 C23 92.7(2) . . . . ?
C15 C14 C22 C24 -32.5(3) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C13 0.6(3) . . . . ?
C16 C17 C18 C19 178.5(2) . . . . ?
C17 C18 C19 C20 -78.6(3) . . . . ?
C17 C18 C19 C21 47.2(3) . . . . ?
C18 C13 C14 C15 0.5(3) . . . . ?
C18 C13 C14 C22 178.18(19) . . . . ?
C22 C14 C15 C16 -178.2(2) . . . . ?
C25 C8 C9 C10 177.6(2) . . . . ?
C25 C26 C27 C28 -110.6(3) . . . . ?
C25 C26 C27 C29 124.1(3) . . . . ?
C25 C26 C30 C31 0.3(3) . . . . ?
C25 C33 C34 C35 -141.5(2) . . . . ?
C25 C33 C34 C36 94.5(3) . . . . ?
C26 C25 C33 C32 -0.3(3) . . . . ?
C26 C25 C33 C34 -179.22(19) . . . . ?
C26 C30 C31 C32 -0.1(4) . . . . ?
C27 C26 C30 C31 179.9(2) . . . . ?
C30 C26 C27 C28 69.9(3) . . . . ?
C30 C26 C27 C29 -55.5(3) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C31 C32 C33 C25 0.5(3) . . . . ?
C31 C32 C33 C34 179.5(2) . . . . ?
C32 C33 C34 C35 39.6(3) . . . . ?
C32 C33 C34 C36 -84.4(3) . . . . ?
C33 C25 C26 C27 -179.70(19) . . . . ?
C33 C25 C26 C30 -0.1(3) . . . . ?
C37 C38 C39 C40 1.2(2) . . . . ?
C37 C38 C43 C44 102.6(2) . . . . ?
C37 C38 C43 C50 -79.0(2) . . . . ?
C37 C42 C55 C56 98.5(2) . . . . ?
C37 C42 C55 C63 -81.8(2) . . . . ?
C38 C37 C42 C41 2.2(3) . . . . ?
C38 C37 C42 C55 -176.91(16) . . . . ?
C38 C39 C40 C41 0.7(3) . . . . ?
C38 C43 C44 C45 -3.8(2) . . . . ?
C38 C43 C44 C48 178.95(16) . . . . ?
C38 C43 C50 C51 -178.37(16) . . . . ?
C38 C43 C50 C52 1.9(3) . . . . ?
C39 C38 C43 C44 -78.1(2) . . . . ?
C39 C38 C43 C50 100.3(2) . . . . ?
C39 C40 C41 C42 -1.3(3) . . . . ?
C40 C41 C42 C37 -0.1(3) . . . . ?
C40 C41 C42 C55 178.95(16) . . . . ?
C41 C42 C55 C56 -80.5(2) . . . . ?
C41 C42 C55 C63 99.1(2) . . . . ?
C42 C37 C38 C39 -2.7(2) . . . . ?
C42 C37 C38 C43 176.61(16) . . . . ?
C42 C55 C56 C57 -0.9(3) . . . . ?
C42 C55 C56 C60 -179.28(17) . . . . ?
C42 C55 C63 C62 179.64(17) . . . . ?
C42 C55 C63 C64 -2.8(3) . . . . ?
C43 C38 C39 C40 -178.12(16) . . . . ?
C43 C44 C45 C46 -87.6(2) . . . . ?
C43 C44 C45 C47 148.06(18) . . . . ?
C43 C44 C48 C49 -0.7(3) . . . . ?
C43 C50 C51 C49 -0.4(3) . . . . ?
C43 C50 C52 C53 117.51(19) . . . . ?
C43 C50 C52 C54 -120.16(19) . . . . ?
C44 C43 C50 C51 0.0(3) . . . . ?
C44 C43 C50 C52 -179.75(16) . . . . ?
C44 C48 C49 C51 0.3(3) . . . . ?
C45 C44 C48 C49 -178.02(18) . . . . ?
C48 C44 C45 C46 89.6(2) . . . . ?
C48 C44 C45 C47 -34.8(3) . . . . ?
C48 C49 C51 C50 0.3(3) . . . . ?
C50 C43 C44 C45 177.85(17) . . . . ?
C50 C43 C44 C48 0.6(3) . . . . ?
C51 C50 C52 C53 -62.2(2) . . . . ?
C51 C50 C52 C54 60.1(2) . . . . ?
C52 C50 C51 C49 179.29(18) . . . . ?
C55 C56 C57 C58 -88.4(2) . . . . ?
C55 C56 C57 C59 148.1(2) . . . . ?
C55 C56 C60 C61 -0.5(3) . . . . ?
C55 C63 C64 C65 132.5(2) . . . . ?
C55 C63 C64 C66 -104.1(2) . . . . ?
C56 C55 C63 C62 -0.7(3) . . . . ?
C56 C55 C63 C64 176.84(19) . . . . ?
C56 C60 C61 C62 -0.5(3) . . . . ?
C57 C56 C60 C61 -178.84(19) . . . . ?
C60 C56 C57 C58 89.9(2) . . . . ?
C60 C56 C57 C59 -33.6(3) . . . . ?
C60 C61 C62 C63 0.8(3) . . . . ?
C61 C62 C63 C55 -0.3(3) . . . . ?
C61 C62 C63 C64 -177.9(2) . . . . ?
C62 C63 C64 C65 -49.9(3) . . . . ?
C62 C63 C64 C66 73.4(3) . . . . ?
C63 C55 C56 C57 179.41(18) . . . . ?
C63 C55 C56 C60 1.1(3) . . . . ?

_olex2_submission_original_sample_id JFigCu128
_olex2_submission_special_instructions 'No special instructions were received'
