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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tu46
_audit_block_doi                 10.5517/ccy5dr7
_database_code_depnum_ccdc_archive 'CCDC 869139'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ja2087344 2011

_audit_update_record             
;
2012-02-28 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C150.25 H144 Cl4.50 Mn12 N24 O56'
_chemical_formula_weight         4000.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   34.190(4)
_cell_length_b                   32.890(4)
_cell_length_c                   44.013(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.320(3)
_cell_angle_gamma                90.00
_cell_volume                     46413(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      20.61

_exptl_crystal_description       plates
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16304
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL v6.14 (Bruker 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81724
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.4381
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         25.00
_reflns_number_total             81724
_reflns_number_gt                18367
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2 DUO(Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The asymmetric unit consists of two Mn12 cluster cations (+4), eight perchlorate
anions (-1), and 52 dichloromethane solvent molecules. Three perchlorate
anions are disordered along one of the CL-O bonds thus the other three O atoms
are refined in two parts with their site occupation factors dependently
refined. Those are on Cl2, Cl6 and Cl7. The Cl8 perchlorate anion is
completely
refined (including the Cl atoms) and was refined in two parts also. In this
case there is a 1/4 dichloromethane associated with each disordered parts
of the Cl8 anion. Additionally, most of the 52 dichloromethane solvent
molecules are significantly disordered and could not be modeled properly, thus
program SQUEEZE, a part of the PLATON package of crystallographic software, was
used to calculate the solvent disorder area and remove its contribution to the
overall intensity data.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0775P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         81724
_refine_ls_number_parameters     2905
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.2135
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.1886
_refine_ls_wR_factor_gt          0.1617
_refine_ls_goodness_of_fit_ref   0.624
_refine_ls_restrained_S_all      0.625
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.19829(4) 0.30459(4) 1.13267(3) 0.0407(4) Uani 1 1 d . . .
Mn2 Mn 0.28543(4) 0.30863(4) 1.12030(3) 0.0369(4) Uani 1 1 d . . .
Mn3 Mn 0.26745(4) 0.23681(4) 1.16275(3) 0.0423(4) Uani 1 1 d . . .
Mn4 Mn 0.15430(4) 0.06176(4) 1.06151(3) 0.0416(4) Uani 1 1 d . . .
Mn5 Mn 0.06755(4) 0.08960(4) 1.00942(3) 0.0448(4) Uani 1 1 d . . .
Mn6 Mn 0.15197(4) 0.09348(4) 0.99283(3) 0.0393(4) Uani 1 1 d . . .
Mn7 Mn 0.02114(5) 0.22408(5) 0.79914(3) 0.0572(5) Uani 1 1 d . . .
Mn8 Mn -0.03679(4) 0.29319(4) 0.81132(3) 0.0459(4) Uani 1 1 d . . .
Mn9 Mn 0.00919(4) 0.30809(4) 0.76002(3) 0.0455(4) Uani 1 1 d . . .
Mn10 Mn 0.15401(5) 0.46695(5) 0.84987(3) 0.0519(4) Uani 1 1 d . . .
Mn11 Mn 0.15621(4) 0.47625(4) 0.92248(3) 0.0438(4) Uani 1 1 d . . .
Mn12 Mn 0.21549(4) 0.41087(5) 0.90538(3) 0.0523(4) Uani 1 1 d . . .
Mn13 Mn 0.65449(4) 0.43389(4) 0.50114(3) 0.0372(4) Uani 1 1 d . . .
Mn14 Mn 0.56991(4) 0.43974(4) 0.51687(3) 0.0440(4) Uani 1 1 d . . .
Mn15 Mn 0.65748(4) 0.46125(4) 0.57142(3) 0.0380(4) Uani 1 1 d . . .
Mn16 Mn 0.76400(4) 0.29232(5) 0.66917(3) 0.0456(4) Uani 1 1 d . . .
Mn17 Mn 0.69589(4) 0.22204(5) 0.64183(3) 0.0459(4) Uani 1 1 d . . .
Mn18 Mn 0.78329(4) 0.21756(4) 0.63022(3) 0.0448(4) Uani 1 1 d . . .
Mn19 Mn 0.51906(5) 0.29818(4) 0.30643(3) 0.0503(4) Uani 1 1 d . . .
Mn20 Mn 0.46123(4) 0.23030(5) 0.32073(3) 0.0476(4) Uani 1 1 d . . .
Mn21 Mn 0.50559(4) 0.21294(4) 0.26911(3) 0.0382(4) Uani 1 1 d . . .
Mn22 Mn 0.65575(4) 0.05718(4) 0.36003(3) 0.0386(4) Uani 1 1 d . . .
Mn23 Mn 0.71655(4) 0.11493(4) 0.41514(3) 0.0349(4) Uani 1 1 d . . .
Mn24 Mn 0.65872(4) 0.04908(4) 0.43313(3) 0.0364(4) Uani 1 1 d . . .
Cl1 Cl 0.14337(8) 0.70399(8) 0.48369(6) 0.0519(7) Uani 1 1 d . . .
O101 O 0.10853(18) 0.67949(19) 0.46439(14) 0.064(2) Uani 1 1 d . . .
O102 O 0.1716(2) 0.7092(2) 0.46616(15) 0.068(2) Uani 1 1 d . . .
O103 O 0.12809(19) 0.7434(2) 0.48910(14) 0.073(2) Uani 1 1 d . . .
O104 O 0.1643(2) 0.6839(2) 0.51418(15) 0.080(2) Uani 1 1 d . . .
Cl2 Cl 0.81916(9) 0.53432(10) 0.64242(6) 0.0675(8) Uani 1 1 d . . .
O201 O 0.7992(2) 0.4958(2) 0.63555(17) 0.082(2) Uani 1 1 d . A .
O202 O 0.8378(4) 0.5409(4) 0.6171(3) 0.087(2) Uiso 0.618(6) 1 d P A 1
O203 O 0.8489(4) 0.5398(4) 0.6718(3) 0.087(2) Uiso 0.618(6) 1 d P A 1
O204 O 0.7843(4) 0.5644(4) 0.6350(3) 0.087(2) Uiso 0.618(6) 1 d P A 1
O212 O 0.8079(7) 0.5676(7) 0.6238(5) 0.087(2) Uiso 0.382(6) 1 d P A 2
O213 O 0.8648(6) 0.5251(6) 0.6469(5) 0.087(2) Uiso 0.382(6) 1 d P A 2
O214 O 0.8215(7) 0.5434(6) 0.6766(5) 0.087(2) Uiso 0.382(6) 1 d P A 2
Cl3 Cl 0.29945(10) 0.59815(10) 0.24510(6) 0.0648(8) Uani 1 1 d . . .
O301 O 0.3086(2) 0.61205(19) 0.21726(14) 0.068(2) Uani 1 1 d . . .
O302 O 0.3237(3) 0.5616(3) 0.25764(18) 0.131(4) Uani 1 1 d . . .
O303 O 0.3127(2) 0.6271(2) 0.27060(15) 0.078(2) Uani 1 1 d . . .
O304 O 0.2563(3) 0.5908(3) 0.23690(16) 0.122(3) Uani 1 1 d . . .
Cl4 Cl 0.32166(10) 0.99011(10) 0.13442(7) 0.0686(8) Uani 1 1 d . . .
O401 O 0.3078(2) 1.0308(2) 0.13349(18) 0.093(3) Uani 1 1 d . . .
O402 O 0.2880(3) 0.9629(3) 0.1211(2) 0.148(4) Uani 1 1 d . . .
O403 O 0.3429(3) 0.9769(2) 0.16504(17) 0.126(4) Uani 1 1 d . . .
O404 O 0.3432(4) 0.9846(3) 0.1136(3) 0.158(4) Uani 1 1 d . . .
Cl5 Cl 0.20704(10) 0.08488(11) 0.25253(7) 0.0771(9) Uani 1 1 d . . .
O501 O 0.1980(2) 0.0927(2) 0.28174(16) 0.094(3) Uani 1 1 d . . .
O502 O 0.1779(3) 0.0532(3) 0.23329(18) 0.119(3) Uani 1 1 d . . .
O503 O 0.2500(2) 0.0717(2) 0.25986(15) 0.099(3) Uani 1 1 d . . .
O504 O 0.1991(2) 0.1215(2) 0.23304(17) 0.088(2) Uani 1 1 d . . .
Cl6 Cl 0.41733(11) 0.37443(13) 0.99893(9) 0.1121(12) Uani 1 1 d . . .
O601 O 0.4025(7) 0.4042(4) 1.0144(5) 0.407(16) Uani 1 1 d . B .
O602 O 0.4440(5) 0.3582(5) 1.0328(4) 0.096(2) Uiso 0.570(7) 1 d P B 1
O603 O 0.3848(4) 0.3513(4) 0.9744(3) 0.096(2) Uiso 0.570(7) 1 d P B 1
O604 O 0.4456(4) 0.4039(5) 0.9882(3) 0.096(2) Uiso 0.570(7) 1 d P B 1
O612 O 0.4352(7) 0.3402(6) 1.0245(5) 0.096(2) Uiso 0.430(7) 1 d P B 2
O613 O 0.3718(5) 0.3955(6) 0.9588(4) 0.096(2) Uiso 0.430(7) 1 d P B 2
O614 O 0.4438(6) 0.3713(6) 0.9783(4) 0.096(2) Uiso 0.430(7) 1 d P B 2
Cl7 Cl 0.06465(10) 0.63754(10) 0.9598(1) 0.0961(11) Uani 1 1 d . . .
O701 O 0.0980(3) 0.6175(2) 0.9528(2) 0.129(3) Uani 1 1 d . C .
O702 O 0.0282(6) 0.6149(5) 0.9413(3) 0.092(2) Uiso 0.596(8) 1 d P C 1
O703 O 0.0601(4) 0.6798(4) 0.9531(4) 0.092(2) Uiso 0.596(8) 1 d P C 1
O704 O 0.0753(4) 0.6327(5) 0.9974(3) 0.092(2) Uiso 0.596(8) 1 d P C 1
O712 O 0.0261(8) 0.6100(8) 0.9524(5) 0.092(2) Uiso 0.404(8) 1 d P C 2
O713 O 0.0482(6) 0.6714(6) 0.9296(5) 0.092(2) Uiso 0.404(8) 1 d P C 2
O714 O 0.0740(6) 0.6667(7) 0.9867(5) 0.092(2) Uiso 0.404(8) 1 d P C 2
Cl8 Cl 0.35395(18) 0.26925(17) 0.51601(12) 0.0857(17) Uiso 0.60 1 d PD D 1
O801 O 0.3711(4) 0.2308(3) 0.5113(3) 0.100(2) Uiso 0.60 1 d PD D 1
O802 O 0.3380(4) 0.2571(6) 0.5404(3) 0.100(2) Uiso 0.60 1 d PD D 1
O803 O 0.3267(3) 0.2852(4) 0.4855(2) 0.100(2) Uiso 0.60 1 d PD D 1
O804 O 0.3897(3) 0.2940(3) 0.5338(3) 0.100(2) Uiso 0.60 1 d PD D 1
Cl8' Cl 0.36069(18) 0.29442(19) 0.44208(13) 0.0492(16) Uiso 0.40 1 d PD E 2
O811 O 0.3597(5) 0.3185(4) 0.4692(3) 0.080(3) Uiso 0.40 1 d PD E 2
O812 O 0.3647(6) 0.2521(3) 0.4511(4) 0.080(3) Uiso 0.40 1 d PD E 2
O813 O 0.3947(4) 0.3071(5) 0.4320(4) 0.080(3) Uiso 0.40 1 d PD E 2
O814 O 0.3228(3) 0.3024(5) 0.4154(3) 0.080(3) Uiso 0.40 1 d PD E 2
C401 C 0.3687(8) 0.243(2) 0.5211(9) 0.139(3) Uiso 0.25 1 d PD F 3
Cl8A Cl 0.3264(4) 0.2592(7) 0.5311(4) 0.139(3) Uiso 0.25 1 d PD F 3
Cl8B Cl 0.4156(4) 0.2484(5) 0.5527(4) 0.139(3) Uiso 0.25 1 d PD F 3
C402 C 0.4218(7) 0.2349(11) 0.4678(12) 0.139(3) Uiso 0.25 1 d PD G 3
Cl8C Cl 0.3944(4) 0.2720(5) 0.4468(4) 0.139(3) Uiso 0.25 1 d PD G 3
Cl8D Cl 0.4718(4) 0.2322(5) 0.4816(4) 0.139(3) Uiso 0.25 1 d PD G 3
O1 O 0.19578(17) 0.30819(16) 1.08312(11) 0.0346(15) Uani 1 1 d . . .
O2 O 0.17822(19) 0.39050(18) 0.93374(13) 0.0485(18) Uani 1 1 d . . .
O3 O 0.14831(18) 0.40064(19) 0.84403(13) 0.0543(19) Uani 1 1 d . . .
O4 O 0.09587(17) 0.46846(18) 0.88506(13) 0.0480(17) Uani 1 1 d . . .
O5 O 0.07646(17) 0.25704(18) 0.79981(12) 0.0455(17) Uani 1 1 d . . .
O6 O 0.02073(17) 0.35259(16) 0.79948(12) 0.0406(16) Uani 1 1 d . . .
O7 O 0.01150(18) 0.26918(19) 0.85314(12) 0.0467(17) Uani 1 1 d . . .
O8 O 0.11205(17) 0.14764(16) 0.98369(12) 0.0358(15) Uani 1 1 d . . .
O9 O 0.08636(17) 0.11732(17) 1.05718(12) 0.0427(16) Uani 1 1 d . . .
O10 O 0.20617(16) 0.21655(18) 1.13120(12) 0.0399(16) Uani 1 1 d . . .
O11 O 0.29457(17) 0.24678(18) 1.10742(13) 0.0442(17) Uani 1 1 d . . .
O12 O 0.19216(16) 0.11497(16) 1.06124(13) 0.0411(16) Uani 1 1 d . . .
O13 O 0.20980(18) 0.36153(17) 1.14121(12) 0.0465(17) Uani 1 1 d . . .
O14 O 0.27113(17) 0.37034(16) 1.13436(12) 0.0410(16) Uani 1 1 d . . .
O15 O 0.20339(18) 0.29712(19) 1.18389(13) 0.0569(19) Uani 1 1 d . . .
O16 O 0.25116(18) 0.24612(19) 1.19942(13) 0.0554(18) Uani 1 1 d . . .
O17 O 0.33873(16) 0.30934(17) 1.15535(13) 0.0461(17) Uani 1 1 d . . .
O18 O 0.33091(17) 0.25990(18) 1.18845(12) 0.0421(16) Uani 1 1 d . . .
O19 O 0.19180(16) 0.02276(16) 1.05321(12) 0.0383(15) Uani 1 1 d . . .
O20 O 0.19365(17) 0.04170(17) 1.00526(12) 0.0428(16) Uani 1 1 d . . .
O21 O 0.05528(17) 0.06318(17) 0.95983(12) 0.0474(17) Uani 1 1 d . . .
O22 O 0.11657(18) 0.06950(17) 0.95233(11) 0.0459(17) Uani 1 1 d . . .
O23 O 0.10714(18) 0.01446(17) 1.06096(12) 0.0442(16) Uani 1 1 d . . .
O24 O 0.04920(18) 0.04118(18) 1.02478(13) 0.0560(18) Uani 1 1 d . . .
O25 O -0.0369(2) 0.19529(18) 0.79901(13) 0.062(2) Uani 1 1 d . . .
O26 O -0.07470(18) 0.2480(2) 0.80757(13) 0.0587(19) Uani 1 1 d . . .
O27 O 0.0123(2) 0.20140(18) 0.75668(13) 0.061(2) Uani 1 1 d . . .
O28 O -0.00034(17) 0.25796(19) 0.72464(12) 0.0487(17) Uani 1 1 d . . .
O29 O -0.08082(16) 0.32252(18) 0.76832(13) 0.0493(17) Uani 1 1 d . . .
O30 O -0.04379(17) 0.33134(17) 0.73568(12) 0.0458(17) Uani 1 1 d . . .
O31 O 0.15965(18) 0.53382(18) 0.86241(13) 0.0521(18) Uani 1 1 d . . .
O32 O 0.15973(17) 0.53336(17) 0.91390(12) 0.0455(17) Uani 1 1 d . . .
O33 O 0.22038(19) 0.47758(17) 0.96088(11) 0.0474(17) Uani 1 1 d . . .
O34 O 0.25765(17) 0.43183(18) 0.94340(12) 0.0517(18) Uani 1 1 d . . .
O35 O 0.2026(2) 0.4719(2) 0.83866(13) 0.062(2) Uani 1 1 d . . .
O36 O 0.24987(18) 0.4329(2) 0.87505(13) 0.061(2) Uani 1 1 d . . .
O37 O 0.25489(15) 0.28879(15) 1.14443(11) 0.0370(15) Uani 1 1 d . . .
O38 O 0.12320(15) 0.07275(16) 1.01834(11) 0.0359(15) Uani 1 1 d . . .
O39 O -0.00926(16) 0.27226(16) 0.78487(11) 0.0401(16) Uani 1 1 d . . .
O40 O 0.18062(16) 0.45717(16) 0.89407(11) 0.0389(15) Uani 1 1 d . . .
O41 O 0.58712(17) 0.40583(18) 0.56212(12) 0.0460(17) Uani 1 1 d . . .
O42 O 0.61366(17) 0.38160(17) 0.48974(12) 0.0403(16) Uani 1 1 d . . .
O43 O 0.69463(16) 0.40852(17) 0.56834(12) 0.0390(16) Uani 1 1 d . . .
O44 O 0.79133(17) 0.27964(19) 0.61490(13) 0.0464(17) Uani 1 1 d . . .
O45 O 0.70261(17) 0.31082(19) 0.63711(12) 0.0479(17) Uani 1 1 d . . .
O46 O 0.69435(18) 0.21567(17) 0.59255(12) 0.0432(16) Uani 1 1 d . . .
O47 O 0.67953(17) 0.13463(17) 0.44345(11) 0.0366(15) Uani 1 1 d . . .
O48 O 0.64839(17) 0.12347(16) 0.35338(12) 0.0385(15) Uani 1 1 d . . .
O49 O 0.59831(16) 0.05674(17) 0.39577(13) 0.0456(17) Uani 1 1 d . . .
O50 O 0.51097(17) 0.2551(2) 0.36172(12) 0.0461(17) Uani 1 1 d . . .
O51 O 0.57399(17) 0.26486(18) 0.30699(12) 0.0453(17) Uani 1 1 d . . .
O52 O 0.51724(17) 0.16999(17) 0.30904(12) 0.0378(16) Uani 1 1 d . . .
O53 O 0.55270(17) 0.48609(18) 0.53633(12) 0.0531(19) Uani 1 1 d . . .
O54 O 0.61380(17) 0.50921(18) 0.57332(12) 0.0538(18) Uani 1 1 d . . .
O55 O 0.69623(15) 0.50000(16) 0.56519(12) 0.0370(15) Uani 1 1 d . . .
O56 O 0.69840(16) 0.48442(16) 0.51589(12) 0.0389(15) Uani 1 1 d . . .
O57 O 0.74723(19) 0.2857(2) 0.70625(12) 0.064(2) Uani 1 1 d . . .
O58 O 0.69881(18) 0.23531(19) 0.69151(12) 0.0534(18) Uani 1 1 d . . .
O59 O 0.82840(17) 0.27000(19) 0.69578(12) 0.0495(17) Uani 1 1 d . . .
O60 O 0.83625(18) 0.21839(19) 0.66576(12) 0.0526(18) Uani 1 1 d . . .
O61 O 0.76882(19) 0.15600(18) 0.64453(13) 0.0571(19) Uani 1 1 d . . .
O62 O 0.70740(19) 0.1659(2) 0.65217(12) 0.0523(18) Uani 1 1 d . . .
O63 O 0.5106(2) 0.31884(17) 0.26290(13) 0.0568(19) Uani 1 1 d . . .
O64 O 0.50024(16) 0.26179(18) 0.2335(1) 0.0388(16) Uani 1 1 d . . .
O65 O 0.4593(3) 0.3283(2) 0.30345(13) 0.070(2) Uani 1 1 d . . .
O66 O 0.42320(18) 0.2757(2) 0.31510(14) 0.068(2) Uani 1 1 d . . .
O67 O 0.41522(16) 0.20106(19) 0.27806(15) 0.0579(19) Uani 1 1 d . . .
O68 O 0.45139(17) 0.19123(17) 0.24488(12) 0.0446(16) Uani 1 1 d . . .
O69 O 0.66186(16) -0.00751(17) 0.42412(12) 0.0428(16) Uani 1 1 d . . .
O70 O 0.66310(18) -0.00927(16) 0.37314(13) 0.0476(17) Uani 1 1 d . . .
O71 O 0.70398(18) 0.05424(17) 0.34793(11) 0.0437(16) Uani 1 1 d . . .
O72 O 0.75080(16) 0.09375(18) 0.38460(12) 0.0477(17) Uani 1 1 d . . .
O73 O 0.75948(15) 0.09392(16) 0.45320(11) 0.0338(15) Uani 1 1 d . . .
O74 O 0.72391(17) 0.04801(17) 0.47093(11) 0.0386(15) Uani 1 1 d . . .
O75 O 0.55923(19) 0.47133(18) 0.46997(13) 0.0569(19) Uani 1 1 d . . .
O76 O 0.61883(17) 0.46061(18) 0.46133(11) 0.0464(17) Uani 1 1 d . . .
O77 O 0.75192(16) 0.23915(17) 0.65382(11) 0.0430(17) Uani 1 1 d . . .
O78 O 0.62606(15) 0.45369(16) 0.52775(11) 0.0391(16) Uani 1 1 d . . .
O79 O 0.68398(15) 0.06768(15) 0.40404(10) 0.0291(14) Uani 1 1 d . . .
O80 O 0.48847(16) 0.25079(16) 0.29349(11) 0.0372(15) Uani 1 1 d . . .
N1 N 0.2325(2) 0.3154(2) 1.08082(16) 0.0375(19) Uani 1 1 d . . .
N2 N 0.3089(2) 0.32831(19) 1.08620(16) 0.0391(19) Uani 1 1 d . . .
N3 N 0.1577(2) 0.4205(2) 0.94133(15) 0.047(2) Uani 1 1 d . . .
N4 N 0.12693(19) 0.4873(2) 0.95449(13) 0.040(2) Uani 1 1 d . . .
N5 N 0.1784(3) 0.3812(3) 0.86634(16) 0.060(2) Uani 1 1 d . . .
N6 N 0.2423(2) 0.3574(3) 0.91234(16) 0.069(3) Uani 1 1 d . . .
N7 N 0.0984(2) 0.4711(2) 0.85578(16) 0.043(2) Uani 1 1 d . . .
N8 N 0.1152(2) 0.4766(2) 0.80346(15) 0.051(2) Uani 1 1 d . . .
N9 N 0.0682(2) 0.2875(2) 0.77924(15) 0.044(2) Uani 1 1 d . . .
N10 N 0.0390(2) 0.3445(2) 0.73745(14) 0.044(2) Uani 1 1 d . . .
N11 N -0.0037(2) 0.3442(2) 0.81687(15) 0.040(2) Uani 1 1 d . . .
N12 N -0.0579(2) 0.3248(2) 0.84236(15) 0.048(2) Uani 1 1 d . . .
N13 N 0.0291(2) 0.2368(2) 0.84573(16) 0.055(2) Uani 1 1 d . . .
N14 N 0.0556(3) 0.1768(2) 0.82247(17) 0.077(3) Uani 1 1 d . . .
N15 N 0.0765(2) 0.1410(2) 0.98828(15) 0.043(2) Uani 1 1 d . . .
N16 N 0.00972(19) 0.1169(2) 0.99639(15) 0.043(2) Uani 1 1 d . . .
N17 N 0.1187(2) 0.0972(2) 1.07762(15) 0.041(2) Uani 1 1 d . . .
N18 N 0.1812(2) 0.0544(2) 1.10965(14) 0.039(2) Uani 1 1 d . . .
N19 N 0.1797(2) 0.2471(2) 1.12539(15) 0.0350(19) Uani 1 1 d . . .
N20 N 0.1354(2) 0.3103(2) 1.11720(15) 0.043(2) Uani 1 1 d . . .
N21 N 0.29057(19) 0.2199(2) 1.12836(16) 0.041(2) Uani 1 1 d . . .
N22 N 0.2801(2) 0.1779(2) 1.17432(16) 0.049(2) Uani 1 1 d . . .
N23 N 0.1939(2) 0.1202(2) 1.03154(17) 0.041(2) Uani 1 1 d . . .
N24 N 0.1902(2) 0.1212(2) 0.97277(15) 0.0383(19) Uani 1 1 d . . .
N25 N 0.78756(19) 0.3074(2) 0.63517(14) 0.037(2) Uani 1 1 d . . .
N26 N 0.7791(2) 0.3513(2) 0.67960(16) 0.047(2) Uani 1 1 d . . .
N27 N 0.69503(18) 0.4039(2) 0.53870(15) 0.0323(18) Uani 1 1 d . . .
N28 N 0.69077(19) 0.40673(19) 0.47983(13) 0.0319(18) Uani 1 1 d . . .
N29 N 0.6763(2) 0.2790(2) 0.63078(14) 0.041(2) Uani 1 1 d . . .
N30 N 0.6322(2) 0.2151(3) 0.62626(15) 0.054(2) Uani 1 1 d . . .
N31 N 0.68192(19) 0.4655(2) 0.62027(14) 0.0372(19) Uani 1 1 d . . .
N32 N 0.6188(2) 0.4237(2) 0.58411(15) 0.040(2) Uani 1 1 d . . .
N33 N 0.7317(2) 0.2102(2) 0.59060(14) 0.039(2) Uani 1 1 d . . .
N34 N 0.8077(2) 0.1993(2) 0.59683(15) 0.042(2) Uani 1 1 d . . .
N35 N 0.65949(19) 0.1049(2) 0.45178(14) 0.0264(17) Uani 1 1 d . . .
N36 N 0.6296(2) 0.0398(2) 0.46592(15) 0.040(2) Uani 1 1 d . . .
N37 N 0.6006(2) 0.05337(19) 0.36684(15) 0.0356(19) Uani 1 1 d . . .
N38 N 0.6159(2) 0.0435(2) 0.31461(15) 0.043(2) Uani 1 1 d . . .
N39 N 0.4432(2) 0.2010(3) 0.35383(16) 0.059(2) Uani 1 1 d . . .
N40 N 0.4944(2) 0.1785(2) 0.32598(16) 0.042(2) Uani 1 1 d . . .
N41 N 0.5294(2) 0.2870(2) 0.35373(16) 0.046(2) Uani 1 1 d . . .
N42 N 0.5542(3) 0.3462(3) 0.32826(17) 0.088(3) Uani 1 1 d . . .
N43 N 0.5114(2) 0.4158(2) 0.50167(16) 0.052(2) Uani 1 1 d . . .
N44 N 0.5778(2) 0.3905(2) 0.49351(14) 0.040(2) Uani 1 1 d . . .
N45 N 0.5653(2) 0.2325(2) 0.28788(14) 0.038(2) Uani 1 1 d . . .
N46 N 0.5341(2) 0.1741(2) 0.24810(14) 0.040(2) Uani 1 1 d . . .
N47 N 0.67808(19) 0.1429(2) 0.37572(13) 0.0293(18) Uani 1 1 d . . .
N48 N 0.7411(2) 0.1710(2) 0.42183(14) 0.040(2) Uani 1 1 d . . .
C1 C 0.3499(3) 0.3316(3) 1.0905(2) 0.051(3) Uiso 1 1 d . . .
H1A H 0.3699 0.3268 1.1114 0.061 Uiso 1 1 calc R . .
C2 C 0.3631(3) 0.3416(3) 1.0659(2) 0.072(3) Uiso 1 1 d . . .
H2A H 0.3920 0.3452 1.0697 0.087 Uiso 1 1 calc R . .
C3 C 0.3336(3) 0.3467(3) 1.0346(2) 0.074(3) Uiso 1 1 d . . .
H3A H 0.3425 0.3523 1.0169 0.089 Uiso 1 1 calc R . .
C4 C 0.2908(3) 0.3435(3) 1.0296(2) 0.057(3) Uiso 1 1 d . . .
H4A H 0.2702 0.3487 1.0090 0.069 Uiso 1 1 calc R . .
C5 C 0.2803(3) 0.3324(3) 1.0559(2) 0.045(3) Uiso 1 1 d . . .
C6 C 0.2360(3) 0.3269(3) 1.0536(2) 0.041(2) Uiso 1 1 d . . .
C7 C 0.1996(3) 0.3334(2) 1.02336(18) 0.042(2) Uiso 1 1 d . . .
H7A H 0.1742 0.3237 1.0270 0.050 Uiso 1 1 calc R . .
H7B H 0.2035 0.3166 1.0060 0.050 Uiso 1 1 calc R . .
C8 C 0.1926(3) 0.3772(2) 1.01171(18) 0.040(2) Uiso 1 1 d . . .
H8A H 0.2143 0.3845 1.0022 0.047 Uiso 1 1 calc R . .
C9 C 0.1942(2) 0.4081(3) 1.03754(18) 0.032(2) Uiso 1 1 d . . .
C10 C 0.1732(3) 0.4046(3) 1.05803(19) 0.044(2) Uiso 1 1 d . . .
H10A H 0.1571 0.3806 1.0568 0.053 Uiso 1 1 calc R . .
C11 C 0.1733(3) 0.4333(3) 1.0806(2) 0.056(3) Uiso 1 1 d . . .
H11A H 0.1584 0.4295 1.0950 0.067 Uiso 1 1 calc R . .
C12 C 0.1961(3) 0.4681(3) 1.0815(2) 0.060(3) Uiso 1 1 d . . .
H12A H 0.1964 0.4891 1.0964 0.072 Uiso 1 1 calc R . .
C13 C 0.2183(3) 0.4729(3) 1.0614(2) 0.065(3) Uiso 1 1 d . . .
H13A H 0.2349 0.4965 1.0629 0.078 Uiso 1 1 calc R . .
C14 C 0.2165(3) 0.4431(3) 1.0385(2) 0.051(3) Uiso 1 1 d . . .
H14A H 0.2307 0.4469 1.0236 0.061 Uiso 1 1 calc R . .
C15 C 0.1488(3) 0.3788(3) 0.98408(19) 0.048(3) Uiso 1 1 d . . .
H15A H 0.1460 0.3552 0.9695 0.058 Uiso 1 1 calc R . .
H15B H 0.1268 0.3765 0.9939 0.058 Uiso 1 1 calc R . .
C16 C 0.1419(2) 0.4171(2) 0.96450(19) 0.030(2) Uiso 1 1 d . . .
C17 C 0.1229(2) 0.4535(3) 0.97178(19) 0.034(2) Uiso 1 1 d . . .
C18 C 0.1034(3) 0.4553(3) 0.9939(2) 0.053(3) Uiso 1 1 d . . .
H18A H 0.1005 0.4318 1.0056 0.063 Uiso 1 1 calc R . .
C19 C 0.0880(3) 0.4923(3) 0.9989(2) 0.054(3) Uiso 1 1 d . . .
H19A H 0.0745 0.4944 1.0144 0.065 Uiso 1 1 calc R . .
C20 C 0.0916(3) 0.5258(3) 0.98225(19) 0.049(3) Uiso 1 1 d . . .
H20A H 0.0814 0.5514 0.9863 0.059 Uiso 1 1 calc R . .
C21 C 0.1099(3) 0.5222(3) 0.9596(2) 0.047(3) Uiso 1 1 d . . .
H21A H 0.1108 0.5453 0.9468 0.056 Uiso 1 1 calc R . .
C22 C 0.2776(3) 0.3451(3) 0.9356(2) 0.070(3) Uiso 1 1 d . . .
H22A H 0.2924 0.3655 0.9504 0.084 Uiso 1 1 calc R . .
C23 C 0.2950(3) 0.3070(3) 0.9407(2) 0.074(3) Uiso 1 1 d . . .
H23A H 0.3210 0.3015 0.9572 0.089 Uiso 1 1 calc R . .
C24 C 0.2708(4) 0.2757(4) 0.9191(3) 0.091(4) Uiso 1 1 d . . .
H24A H 0.2801 0.2483 0.9216 0.109 Uiso 1 1 calc R . .
C25 C 0.2329(3) 0.2868(4) 0.8941(2) 0.076(3) Uiso 1 1 d . . .
H25A H 0.2162 0.2670 0.8797 0.092 Uiso 1 1 calc R . .
C26 C 0.2214(3) 0.3266(4) 0.8917(2) 0.069(3) Uiso 1 1 d . . .
C27 C 0.1851(3) 0.3427(4) 0.8655(2) 0.067(3) Uiso 1 1 d . . .
C28 C 0.1567(3) 0.3162(3) 0.8379(2) 0.062(3) Uiso 1 1 d . . .
H28A H 0.1278 0.3265 0.8314 0.074 Uiso 1 1 calc R . .
H28B H 0.1570 0.2880 0.8458 0.074 Uiso 1 1 calc R . .
C29 C 0.1710(3) 0.3164(3) 0.8083(2) 0.055(3) Uiso 1 1 d . . .
H29A H 0.1690 0.3449 0.8000 0.066 Uiso 1 1 calc R . .
C31 C 0.2485(4) 0.3307(4) 0.8231(3) 0.106(4) Uiso 1 1 d . . .
H31A H 0.2430 0.3589 0.8238 0.128 Uiso 1 1 calc R . .
C32 C 0.2920(5) 0.3155(6) 0.8298(3) 0.158(6) Uiso 1 1 d . . .
H32A H 0.3151 0.3330 0.8330 0.190 Uiso 1 1 calc R . .
C33 C 0.2956(6) 0.2722(7) 0.8310(4) 0.196(8) Uiso 1 1 d . . .
H33 H 0.3232 0.2626 0.8352 0.235 Uiso 1 1 calc R . .
C34 C 0.2668(6) 0.2419(6) 0.8273(4) 0.186(7) Uiso 1 1 d . . .
H34A H 0.2729 0.2137 0.8300 0.223 Uiso 1 1 calc R . .
C35 C 0.2256(4) 0.2598(4) 0.8185(3) 0.095(4) Uiso 1 1 d . . .
H35A H 0.2027 0.2416 0.8142 0.114 Uiso 1 1 calc R . .
C36 C 0.2162(4) 0.3020(4) 0.8159(2) 0.078(3) Uiso 1 1 d . . .
C37 C 0.1394(3) 0.2894(3) 0.7810(2) 0.057(3) Uiso 1 1 d . . .
H37A H 0.1489 0.2878 0.7622 0.068 Uiso 1 1 calc R . .
H37B H 0.1394 0.2615 0.7893 0.068 Uiso 1 1 calc R . .
C38 C 0.0958(3) 0.3058(3) 0.76990(19) 0.036(2) Uiso 1 1 d . . .
C39 C 0.0809(3) 0.3375(3) 0.74683(19) 0.042(2) Uiso 1 1 d . . .
C40 C 0.1052(3) 0.3602(3) 0.73401(18) 0.041(2) Uiso 1 1 d . . .
H40A H 0.1343 0.3552 0.7407 0.049 Uiso 1 1 calc R . .
C41 C 0.0877(3) 0.3896(3) 0.71177(19) 0.048(3) Uiso 1 1 d . . .
H41A H 0.1044 0.4059 0.7032 0.057 Uiso 1 1 calc R . .
C42 C 0.0446(3) 0.3955(3) 0.7018(2) 0.053(3) Uiso 1 1 d . . .
H42A H 0.0319 0.4150 0.6854 0.064 Uiso 1 1 calc R . .
C43 C 0.0202(3) 0.3736(3) 0.7150(2) 0.047(3) Uiso 1 1 d . . .
H43A H -0.0089 0.3785 0.7087 0.056 Uiso 1 1 calc R . .
C44 C -0.0880(3) 0.3119(3) 0.8527(2) 0.067(3) Uiso 1 1 d . . .
H44A H -0.1030 0.2878 0.8440 0.081 Uiso 1 1 calc R . .
C45 C -0.0974(3) 0.3335(3) 0.8757(2) 0.081(4) Uiso 1 1 d . . .
H45A H -0.1183 0.3239 0.8836 0.097 Uiso 1 1 calc R . .
C46 C -0.0767(3) 0.3690(4) 0.8875(3) 0.084(4) Uiso 1 1 d . . .
H46A H -0.0840 0.3850 0.9027 0.100 Uiso 1 1 calc R . .
C47 C -0.0454(3) 0.3809(3) 0.8769(2) 0.067(3) Uiso 1 1 d . . .
H47A H -0.0298 0.4046 0.8857 0.081 Uiso 1 1 calc R . .
C48 C -0.0362(3) 0.3590(3) 0.8536(2) 0.045(3) Uiso 1 1 d . . .
C49 C -0.0063(3) 0.3712(3) 0.83898(19) 0.039(2) Uiso 1 1 d . . .
C50 C 0.0171(3) 0.4101(2) 0.84560(18) 0.042(2) Uiso 1 1 d . . .
H50A H 0.0457 0.4052 0.8457 0.051 Uiso 1 1 calc R . .
H50B H 0.0193 0.4199 0.8674 0.051 Uiso 1 1 calc R . .
C51 C -0.0039(2) 0.4432(2) 0.82031(19) 0.038(2) Uiso 1 1 d . . .
H51A H -0.0024 0.4344 0.7990 0.046 Uiso 1 1 calc R . .
C52 C -0.0478(3) 0.4482(3) 0.8165(2) 0.056(3) Uiso 1 1 d . . .
C53 C -0.0783(3) 0.4233(3) 0.7948(2) 0.065(3) Uiso 1 1 d . . .
H53A H -0.0704 0.4068 0.7802 0.078 Uiso 1 1 calc R . .
C54 C -0.1202(3) 0.4215(3) 0.7935(2) 0.069(3) Uiso 1 1 d . . .
H54A H -0.1393 0.4024 0.7800 0.082 Uiso 1 1 calc R . .
C55 C -0.1320(4) 0.4472(3) 0.8119(2) 0.079(3) Uiso 1 1 d . . .
H55A H -0.1601 0.4465 0.8109 0.095 Uiso 1 1 calc R . .
C56 C -0.1060(4) 0.4744(4) 0.8319(3) 0.089(4) Uiso 1 1 d . . .
H56A H -0.1160 0.4939 0.8434 0.107 Uiso 1 1 calc R . .
C57 C -0.0634(3) 0.4729(3) 0.8352(2) 0.068(3) Uiso 1 1 d . . .
H57A H -0.0443 0.4897 0.8511 0.082 Uiso 1 1 calc R . .
C58 C 0.0227(3) 0.4814(3) 0.8311(2) 0.049(3) Uiso 1 1 d . . .
H58A H 0.0084 0.5044 0.8171 0.059 Uiso 1 1 calc R . .
H58B H 0.0249 0.4880 0.8536 0.059 Uiso 1 1 calc R . .
C59 C 0.0649(3) 0.4774(3) 0.8298(2) 0.041(2) Uiso 1 1 d . . .
C60 C 0.0747(3) 0.4816(3) 0.8005(2) 0.052(3) Uiso 1 1 d . . .
C61 C 0.0441(3) 0.4881(3) 0.7690(2) 0.065(3) Uiso 1 1 d . . .
H61A H 0.0152 0.4903 0.7657 0.078 Uiso 1 1 calc R . .
C62 C 0.0588(3) 0.4910(3) 0.7437(2) 0.062(3) Uiso 1 1 d . . .
H62A H 0.0393 0.4969 0.7228 0.074 Uiso 1 1 calc R . .
C63 C 0.0988(3) 0.4861(3) 0.7465(2) 0.071(3) Uiso 1 1 d . . .
H63A H 0.1072 0.4872 0.7281 0.085 Uiso 1 1 calc R . .
C64 C 0.1285(3) 0.4792(3) 0.7783(2) 0.063(3) Uiso 1 1 d . . .
H64A H 0.1573 0.4766 0.7815 0.076 Uiso 1 1 calc R . .
C65 C 0.0671(3) 0.1481(4) 0.8081(3) 0.085(4) Uiso 1 1 d . . .
H65A H 0.0589 0.1493 0.7852 0.102 Uiso 1 1 calc R . .
C66 C 0.0918(4) 0.1140(4) 0.8244(3) 0.096(4) Uiso 1 1 d . . .
H66A H 0.0999 0.0927 0.8133 0.115 Uiso 1 1 calc R . .
C67 C 0.1027(4) 0.1150(4) 0.8579(3) 0.097(4) Uiso 1 1 d . . .
H67A H 0.1186 0.0932 0.8704 0.116 Uiso 1 1 calc R . .
C68 C 0.0914(3) 0.1461(3) 0.8734(2) 0.069(3) Uiso 1 1 d . . .
H68A H 0.1005 0.1465 0.8964 0.083 Uiso 1 1 calc R . .
C69 C 0.0664(3) 0.1775(3) 0.8556(2) 0.060(3) Uiso 1 1 d . . .
C70 C 0.0509(3) 0.2112(3) 0.8681(2) 0.047(3) Uiso 1 1 d . . .
C71 C 0.0598(3) 0.2179(3) 0.90368(17) 0.041(2) Uiso 1 1 d . . .
H71A H 0.0487 0.2449 0.9066 0.049 Uiso 1 1 calc R . .
H71B H 0.0904 0.2186 0.9149 0.049 Uiso 1 1 calc R . .
C72 C 0.0412(3) 0.1858(3) 0.91996(17) 0.039(2) Uiso 1 1 d . . .
H72A H 0.0573 0.1601 0.9215 0.046 Uiso 1 1 calc R . .
C73 C -0.0045(3) 0.1761(3) 0.9033(2) 0.048(3) Uiso 1 1 d . . .
C74 C -0.0338(3) 0.2074(3) 0.8914(2) 0.062(3) Uiso 1 1 d . . .
H74A H -0.0255 0.2349 0.8910 0.075 Uiso 1 1 calc R . .
C75 C -0.0767(3) 0.1959(3) 0.8799(2) 0.068(3) Uiso 1 1 d . . .
H75A H -0.0973 0.2166 0.8726 0.082 Uiso 1 1 calc R . .
C76 C -0.0893(3) 0.1570(3) 0.8788(2) 0.065(3) Uiso 1 1 d . . .
H76A H -0.1181 0.1504 0.8707 0.077 Uiso 1 1 calc R . .
C77 C -0.0605(3) 0.1275(3) 0.8894(2) 0.068(3) Uiso 1 1 d . . .
H77A H -0.0690 0.0999 0.8884 0.081 Uiso 1 1 calc R . .
C78 C -0.0188(3) 0.1371(3) 0.90153(19) 0.046(3) Uiso 1 1 d . . .
H78A H 0.0009 0.1157 0.9090 0.055 Uiso 1 1 calc R . .
C79 C 0.0480(3) 0.2004(2) 0.95461(17) 0.041(2) Uiso 1 1 d . . .
H79A H 0.0759 0.2131 0.9639 0.049 Uiso 1 1 calc R . .
H79B H 0.0268 0.2211 0.9541 0.049 Uiso 1 1 calc R . .
C80 C 0.0449(3) 0.1660(3) 0.97504(18) 0.034(2) Uiso 1 1 d . . .
C81 C 0.0070(3) 0.1530(3) 0.98070(19) 0.039(2) Uiso 1 1 d . . .
C82 C -0.0307(3) 0.1737(3) 0.97020(19) 0.049(3) Uiso 1 1 d . . .
H82A H -0.0332 0.1987 0.9588 0.059 Uiso 1 1 calc R . .
C83 C -0.0643(3) 0.1580(3) 0.9764(2) 0.060(3) Uiso 1 1 d . . .
H83A H -0.0900 0.1724 0.9697 0.072 Uiso 1 1 calc R . .
C84 C -0.0610(3) 0.1219(3) 0.9921(2) 0.057(3) Uiso 1 1 d . . .
H84A H -0.0842 0.1110 0.9964 0.068 Uiso 1 1 calc R . .
C85 C -0.0224(3) 0.1005(3) 1.0019(2) 0.065(3) Uiso 1 1 d . . .
H85A H -0.0197 0.0749 1.0124 0.078 Uiso 1 1 calc R . .
C86 C 0.2117(3) 0.0292(3) 1.1244(2) 0.047(3) Uiso 1 1 d . . .
H86A H 0.2234 0.0139 1.1114 0.056 Uiso 1 1 calc R . .
C87 C 0.2279(3) 0.0234(3) 1.1575(2) 0.050(3) Uiso 1 1 d . . .
H87A H 0.2494 0.0042 1.1673 0.060 Uiso 1 1 calc R . .
C88 C 0.2112(3) 0.0470(3) 1.1750(2) 0.050(3) Uiso 1 1 d . . .
H88A H 0.2222 0.0448 1.1979 0.060 Uiso 1 1 calc R . .
C89 C 0.1792(3) 0.0740(3) 1.16156(19) 0.042(2) Uiso 1 1 d . . .
H89A H 0.1676 0.0896 1.1745 0.050 Uiso 1 1 calc R . .
C90 C 0.1646(3) 0.0772(3) 1.1278(2) 0.040(2) Uiso 1 1 d . . .
C91 C 0.1280(3) 0.1021(3) 1.10896(19) 0.036(2) Uiso 1 1 d . . .
C92 C 0.1052(3) 0.1291(2) 1.12374(19) 0.040(2) Uiso 1 1 d . . .
H92A H 0.1017 0.1149 1.1425 0.048 Uiso 1 1 calc R . .
H92B H 0.0770 0.1341 1.1077 0.048 Uiso 1 1 calc R . .
C93 C 0.1263(3) 0.1699(3) 1.13521(18) 0.041(2) Uiso 1 1 d . . .
H93A H 0.1564 0.1644 1.1476 0.049 Uiso 1 1 calc R . .
C94 C 0.1086(3) 0.1935(3) 1.15760(19) 0.044(2) Uiso 1 1 d . . .
C95 C 0.0669(3) 0.1932(3) 1.15395(19) 0.043(2) Uiso 1 1 d . . .
H95A H 0.0482 0.1765 1.1378 0.052 Uiso 1 1 calc R . .
C96 C 0.0522(3) 0.2166(3) 1.17317(19) 0.049(3) Uiso 1 1 d . . .
H96A H 0.0235 0.2163 1.1709 0.058 Uiso 1 1 calc R . .
C97 C 0.0807(3) 0.2408(3) 1.1963(2) 0.054(3) Uiso 1 1 d . . .
H97A H 0.0703 0.2577 1.2093 0.064 Uiso 1 1 calc R . .
C98 C 0.1220(3) 0.2422(3) 1.2016(2) 0.069(3) Uiso 1 1 d . . .
H98A H 0.1404 0.2590 1.2179 0.082 Uiso 1 1 calc R . .
C99 C 0.1362(3) 0.2171(3) 1.18174(19) 0.047(3) Uiso 1 1 d . . .
H99A H 0.1651 0.2164 1.1848 0.057 Uiso 1 1 calc R . .
C100 C 0.1242(3) 0.1975(3) 1.10590(18) 0.043(2) Uiso 1 1 d . . .
H10B H 0.1404 0.1844 1.0939 0.051 Uiso 1 1 calc R . .
H10C H 0.0948 0.1987 1.0911 0.051 Uiso 1 1 calc R . .
C101 C 0.1393(3) 0.2389(3) 1.11371(18) 0.039(2) Uiso 1 1 d . . .
C102 C 0.1147(3) 0.2746(3) 1.10980(18) 0.035(2) Uiso 1 1 d . . .
C103 C 0.0702(3) 0.2740(3) 1.09910(19) 0.052(3) Uiso 1 1 d . . .
H10D H 0.0553 0.2491 1.0945 0.063 Uiso 1 1 calc R . .
C104 C 0.0496(4) 0.3108(3) 1.0956(2) 0.078(3) Uiso 1 1 d . . .
H10E H 0.0199 0.3112 1.0884 0.093 Uiso 1 1 calc R . .
C105 C 0.0711(4) 0.3468(4) 1.1024(2) 0.083(4) Uiso 1 1 d . . .
H10F H 0.0567 0.3720 1.0996 0.099 Uiso 1 1 calc R . .
C106 C 0.1154(3) 0.3457(3) 1.1136(2) 0.067(3) Uiso 1 1 d . . .
H10G H 0.1308 0.3703 1.1186 0.080 Uiso 1 1 calc R . .
C107 C 0.2738(3) 0.1581(3) 1.1994(2) 0.048(3) Uiso 1 1 d . . .
H10H H 0.2617 0.1723 1.2127 0.058 Uiso 1 1 calc R . .
C108 C 0.2846(3) 0.1176(3) 1.2058(2) 0.063(3) Uiso 1 1 d . . .
H10I H 0.2808 0.1040 1.2236 0.076 Uiso 1 1 calc R . .
C109 C 0.3005(3) 0.0982(3) 1.1861(2) 0.049(3) Uiso 1 1 d . . .
H10J H 0.3081 0.0704 1.1902 0.059 Uiso 1 1 calc R . .
C110 C 0.3066(3) 0.1169(3) 1.1598(2) 0.057(3) Uiso 1 1 d . . .
H11B H 0.3175 0.1021 1.1459 0.068 Uiso 1 1 calc R . .
C111 C 0.2962(3) 0.1584(3) 1.15421(19) 0.037(2) Uiso 1 1 d . . .
C112 C 0.3024(2) 0.1818(3) 1.12812(18) 0.033(2) Uiso 1 1 d . . .
C113 C 0.3186(2) 0.1651(2) 1.10452(17) 0.037(2) Uiso 1 1 d . . .
H11C H 0.3435 0.1484 1.1160 0.044 Uiso 1 1 calc R . .
H11D H 0.3278 0.1878 1.0938 0.044 Uiso 1 1 calc R . .
C114 C 0.2862(2) 0.1380(3) 1.07753(18) 0.040(2) Uiso 1 1 d . . .
H11E H 0.2723 0.1190 1.0884 0.048 Uiso 1 1 calc R . .
C115 C 0.3087(3) 0.1130(3) 1.0601(2) 0.046(3) Uiso 1 1 d . . .
C116 C 0.3297(3) 0.1295(3) 1.0419(2) 0.058(3) Uiso 1 1 d . . .
H11F H 0.3304 0.1583 1.0400 0.069 Uiso 1 1 calc R . .
C117 C 0.3503(3) 0.1055(3) 1.0258(2) 0.073(3) Uiso 1 1 d . . .
H11G H 0.3646 0.1175 1.0131 0.088 Uiso 1 1 calc R . .
C118 C 0.3489(3) 0.0642(3) 1.0290(2) 0.057(3) Uiso 1 1 d . . .
H11H H 0.3633 0.0472 1.0190 0.068 Uiso 1 1 calc R . .
C119 C 0.3270(3) 0.0472(3) 1.0466(2) 0.054(3) Uiso 1 1 d . . .
H11I H 0.3264 0.0185 1.0483 0.065 Uiso 1 1 calc R . .
C120 C 0.3061(3) 0.0703(3) 1.0615(2) 0.054(3) Uiso 1 1 d . . .
H12B H 0.2901 0.0579 1.0728 0.065 Uiso 1 1 calc R . .
C121 C 0.2523(2) 0.1670(2) 1.05479(18) 0.040(2) Uiso 1 1 d . . .
H12C H 0.2376 0.1809 1.0676 0.048 Uiso 1 1 calc R . .
H12D H 0.2662 0.1880 1.0460 0.048 Uiso 1 1 calc R . .
C122 C 0.2211(3) 0.1446(3) 1.02712(19) 0.037(2) Uiso 1 1 d . . .
C123 C 0.2206(3) 0.1451(3) 0.9947(2) 0.043(2) Uiso 1 1 d . . .
C124 C 0.2472(3) 0.1672(3) 0.9824(2) 0.054(3) Uiso 1 1 d . . .
H12E H 0.2676 0.1848 0.9965 0.064 Uiso 1 1 calc R . .
C125 C 0.2446(3) 0.1641(3) 0.9514(2) 0.059(3) Uiso 1 1 d . . .
H12F H 0.2625 0.1798 0.9436 0.071 Uiso 1 1 calc R . .
C126 C 0.2150(3) 0.1373(3) 0.9303(2) 0.066(3) Uiso 1 1 d . . .
H12G H 0.2138 0.1338 0.9085 0.079 Uiso 1 1 calc R . .
C127 C 0.1878(3) 0.1163(3) 0.9418(2) 0.045(2) Uiso 1 1 d . . .
H12H H 0.1676 0.0984 0.9279 0.054 Uiso 1 1 calc R . .
C128 C 0.2424(3) 0.3814(3) 1.1426(2) 0.041(3) Uiso 1 1 d . . .
C129 C 0.2460(3) 0.4231(3) 1.1586(2) 0.060(3) Uiso 1 1 d . . .
H12I H 0.2211 0.4282 1.1643 0.089 Uiso 1 1 calc R . .
H12J H 0.2483 0.4441 1.1436 0.089 Uiso 1 1 calc R . .
H12K H 0.2708 0.4237 1.1783 0.089 Uiso 1 1 calc R . .
C130 C 0.2285(3) 0.2740(3) 1.2048(2) 0.060(3) Uiso 1 1 d . . .
C131 C 0.2318(3) 0.2788(3) 1.2397(2) 0.097(4) Uiso 1 1 d . . .
H13B H 0.2518 0.2590 1.2531 0.146 Uiso 1 1 calc R . .
H13C H 0.2044 0.2743 1.2415 0.146 Uiso 1 1 calc R . .
H13D H 0.2414 0.3064 1.2471 0.146 Uiso 1 1 calc R . .
C132 C 0.3497(3) 0.2888(3) 1.1816(2) 0.045(3) Uiso 1 1 d . . .
C133 C 0.3927(3) 0.3004(3) 1.2054(2) 0.058(3) Uiso 1 1 d . . .
H13E H 0.3995 0.2832 1.2247 0.088 Uiso 1 1 calc R . .
H13F H 0.3926 0.3290 1.2116 0.088 Uiso 1 1 calc R . .
H13G H 0.4136 0.2964 1.1951 0.088 Uiso 1 1 calc R . .
C134 C 0.2041(3) 0.0182(3) 1.0289(2) 0.043(3) Uiso 1 1 d . . .
C135 C 0.2331(3) -0.0168(3) 1.03055(19) 0.048(3) Uiso 1 1 d . . .
H13H H 0.2404 -0.0172 1.0109 0.072 Uiso 1 1 calc R . .
H13I H 0.2193 -0.0424 1.0323 0.072 Uiso 1 1 calc R . .
H13J H 0.2585 -0.0136 1.0495 0.072 Uiso 1 1 calc R . .
C136 C 0.0779(3) 0.0589(3) 0.9439(2) 0.049(3) Uiso 1 1 d . . .
C137 C 0.0615(3) 0.0398(3) 0.91106(19) 0.056(3) Uiso 1 1 d . . .
H13K H 0.0322 0.0325 0.9060 0.084 Uiso 1 1 calc R . .
H13L H 0.0777 0.0154 0.9108 0.084 Uiso 1 1 calc R . .
H13M H 0.0640 0.0592 0.8949 0.084 Uiso 1 1 calc R . .
C138 C 0.0689(3) 0.0140(3) 1.0456(2) 0.044(3) Uiso 1 1 d . . .
C139 C 0.0431(3) -0.0189(3) 1.0537(2) 0.074(3) Uiso 1 1 d . . .
H13N H 0.0138 -0.0158 1.0399 0.111 Uiso 1 1 calc R . .
H13O H 0.0456 -0.0166 1.0765 0.111 Uiso 1 1 calc R . .
H13P H 0.0532 -0.0457 1.0500 0.111 Uiso 1 1 calc R . .
C140 C -0.0687(3) 0.2107(4) 0.8020(2) 0.056(3) Uiso 1 1 d . . .
C141 C -0.1048(3) 0.1804(3) 0.7972(3) 0.092(4) Uiso 1 1 d . . .
H14B H -0.0962 0.1533 0.7926 0.138 Uiso 1 1 calc R . .
H14C H -0.1292 0.1892 0.7790 0.138 Uiso 1 1 calc R . .
H14D H -0.1118 0.1793 0.8170 0.138 Uiso 1 1 calc R . .
C142 C 0.0011(3) 0.2204(3) 0.7290(2) 0.049(3) Uiso 1 1 d . . .
C143 C -0.0097(3) 0.1923(3) 0.7001(2) 0.063(3) Uiso 1 1 d . . .
H14E H -0.0183 0.2085 0.6801 0.094 Uiso 1 1 calc R . .
H14F H -0.0326 0.1743 0.7000 0.094 Uiso 1 1 calc R . .
H14G H 0.0148 0.1760 0.7013 0.094 Uiso 1 1 calc R . .
C144 C -0.0758(3) 0.3347(3) 0.7433(2) 0.047(3) Uiso 1 1 d . . .
C145 C -0.1132(3) 0.3550(3) 0.7174(2) 0.057(3) Uiso 1 1 d . . .
H14H H -0.1367 0.3564 0.7253 0.085 Uiso 1 1 calc R . .
H14I H -0.1213 0.3389 0.6974 0.085 Uiso 1 1 calc R . .
H14J H -0.1055 0.3825 0.7131 0.085 Uiso 1 1 calc R . .
C146 C 0.1636(3) 0.5496(3) 0.8881(2) 0.049(3) Uiso 1 1 d . . .
C147 C 0.1715(3) 0.5949(3) 0.8915(2) 0.071(3) Uiso 1 1 d . . .
H14K H 0.1737 0.6057 0.8713 0.106 Uiso 1 1 calc R . .
H14L H 0.1976 0.6001 0.9094 0.106 Uiso 1 1 calc R . .
H14M H 0.1484 0.6083 0.8958 0.106 Uiso 1 1 calc R . .
C148 C 0.2532(3) 0.4586(3) 0.9632(2) 0.046(3) Uiso 1 1 d . . .
C149 C 0.2931(3) 0.4679(3) 0.9917(2) 0.066(3) Uiso 1 1 d . . .
H14N H 0.2872 0.4885 1.0057 0.098 Uiso 1 1 calc R . .
H14O H 0.3145 0.4782 0.9836 0.098 Uiso 1 1 calc R . .
H14P H 0.3031 0.4430 1.0043 0.098 Uiso 1 1 calc R . .
C150 C 0.2396(4) 0.4562(3) 0.8515(3) 0.059(3) Uiso 1 1 d . . .
C30 C 0.2704(3) 0.4695(3) 0.8367(2) 0.076(3) Uiso 1 1 d . . .
H15C H 0.2972 0.4562 0.8479 0.115 Uiso 1 1 calc R . .
H15D H 0.2738 0.4990 0.8388 0.115 Uiso 1 1 calc R . .
H15E H 0.2604 0.4620 0.8138 0.115 Uiso 1 1 calc R . .
C152 C 0.7756(2) 0.3730(3) 0.70476(19) 0.039(2) Uiso 1 1 d . . .
H15F H 0.7642 0.3598 0.7190 0.047 Uiso 1 1 calc R . .
C153 C 0.7871(3) 0.4114(3) 0.7107(2) 0.047(3) Uiso 1 1 d . . .
H15G H 0.7845 0.4251 0.7289 0.056 Uiso 1 1 calc R . .
C154 C 0.8029(3) 0.4310(3) 0.6901(2) 0.059(3) Uiso 1 1 d . . .
H15H H 0.8111 0.4587 0.6936 0.071 Uiso 1 1 calc R . .
C155 C 0.8070(3) 0.4099(3) 0.66369(19) 0.045(2) Uiso 1 1 d . . .
H15I H 0.8175 0.4235 0.6491 0.054 Uiso 1 1 calc R . .
C156 C 0.7962(2) 0.3706(3) 0.65882(18) 0.031(2) Uiso 1 1 d . . .
C157 C 0.8007(3) 0.3447(3) 0.63431(19) 0.039(2) Uiso 1 1 d . . .
C158 C 0.8185(2) 0.3591(2) 0.61009(17) 0.033(2) Uiso 1 1 d . . .
H15J H 0.8266 0.3353 0.5998 0.040 Uiso 1 1 calc R . .
H15K H 0.8441 0.3750 0.6212 0.040 Uiso 1 1 calc R . .
C159 C 0.7878(2) 0.3857(2) 0.58367(17) 0.035(2) Uiso 1 1 d . . .
H15L H 0.7736 0.4045 0.5944 0.042 Uiso 1 1 calc R . .
C160 C 0.8115(3) 0.4113(3) 0.56696(18) 0.038(2) Uiso 1 1 d . . .
C161 C 0.8131(3) 0.4533(3) 0.57030(19) 0.047(3) Uiso 1 1 d . . .
H16A H 0.7989 0.4660 0.5829 0.056 Uiso 1 1 calc R . .
C162 C 0.8348(3) 0.4770(3) 0.55573(19) 0.050(3) Uiso 1 1 d . . .
H16B H 0.8350 0.5057 0.5581 0.060 Uiso 1 1 calc R . .
C163 C 0.8563(3) 0.4594(3) 0.5378(2) 0.059(3) Uiso 1 1 d . . .
H16C H 0.8715 0.4757 0.5279 0.070 Uiso 1 1 calc R . .
C164 C 0.8554(3) 0.4180(3) 0.5346(2) 0.060(3) Uiso 1 1 d . . .
H16D H 0.8694 0.4056 0.5218 0.072 Uiso 1 1 calc R . .
C165 C 0.8339(3) 0.3931(3) 0.5499(2) 0.053(3) Uiso 1 1 d . . .
H16E H 0.8348 0.3643 0.5484 0.064 Uiso 1 1 calc R . .
C166 C 0.7544(2) 0.3582(2) 0.56028(16) 0.032(2) Uiso 1 1 d . . .
H16F H 0.7683 0.3378 0.5510 0.038 Uiso 1 1 calc R . .
H16G H 0.7396 0.3434 0.5727 0.038 Uiso 1 1 calc R . .
C167 C 0.7231(2) 0.3808(2) 0.53318(17) 0.027(2) Uiso 1 1 d . . .
C168 C 0.7212(2) 0.3816(2) 0.50020(18) 0.033(2) Uiso 1 1 d . . .
C169 C 0.7470(3) 0.3598(3) 0.48764(19) 0.043(2) Uiso 1 1 d . . .
H16H H 0.7673 0.3418 0.5013 0.052 Uiso 1 1 calc R . .
C170 C 0.7438(3) 0.3638(3) 0.4561(2) 0.049(3) Uiso 1 1 d . . .
H17A H 0.7617 0.3488 0.4479 0.059 Uiso 1 1 calc R . .
C171 C 0.7143(3) 0.3900(3) 0.4359(2) 0.050(3) Uiso 1 1 d . . .
H17B H 0.7116 0.3934 0.4139 0.060 Uiso 1 1 calc R . .
C172 C 0.6883(3) 0.4113(3) 0.4493(2) 0.042(2) Uiso 1 1 d . . .
H17C H 0.6682 0.4296 0.4359 0.051 Uiso 1 1 calc R . .
C173 C 0.6142(3) 0.0037(3) 0.4702(2) 0.048(3) Uiso 1 1 d . . .
H17D H 0.6164 -0.0191 0.4577 0.058 Uiso 1 1 calc R . .
C174 C 0.5943(3) 0.0000(3) 0.4940(2) 0.053(3) Uiso 1 1 d . . .
H17E H 0.5825 -0.0250 0.4973 0.063 Uiso 1 1 calc R . .
C175 C 0.5931(3) 0.0328(3) 0.5111(2) 0.063(3) Uiso 1 1 d . . .
H17F H 0.5808 0.0307 0.5273 0.076 Uiso 1 1 calc R . .
C176 C 0.6089(3) 0.0696(3) 0.5065(2) 0.067(3) Uiso 1 1 d . . .
H17G H 0.6078 0.0924 0.5194 0.080 Uiso 1 1 calc R . .
C177 C 0.6266(3) 0.0730(3) 0.4825(2) 0.045(3) Uiso 1 1 d . . .
C178 C 0.6448(3) 0.1095(3) 0.47577(19) 0.037(2) Uiso 1 1 d . . .
C179 C 0.6502(3) 0.1489(3) 0.49370(18) 0.045(2) Uiso 1 1 d . . .
H17I H 0.6276 0.1520 0.5027 0.054 Uiso 1 1 calc R . .
H17J H 0.6482 0.1717 0.4786 0.054 Uiso 1 1 calc R . .
C180 C 0.6927(3) 0.1503(3) 0.52130(18) 0.039(2) Uiso 1 1 d . . .
H18B H 0.7145 0.1438 0.5116 0.047 Uiso 1 1 calc R . .
C181 C 0.6964(3) 0.1188(3) 0.5473(2) 0.048(3) Uiso 1 1 d . . .
C182 C 0.7199(3) 0.0829(3) 0.5484(2) 0.054(3) Uiso 1 1 d . . .
H18C H 0.7347 0.0793 0.5339 0.065 Uiso 1 1 calc R . .
C183 C 0.7209(3) 0.0530(3) 0.5710(2) 0.063(3) Uiso 1 1 d . . .
H18D H 0.7376 0.0294 0.5729 0.076 Uiso 1 1 calc R . .
C184 C 0.6974(3) 0.0579(3) 0.5909(2) 0.075(3) Uiso 1 1 d . . .
H18E H 0.6967 0.0369 0.6055 0.090 Uiso 1 1 calc R . .
C185 C 0.6754(3) 0.0927(3) 0.5895(2) 0.061(3) Uiso 1 1 d . . .
H18F H 0.6594 0.0955 0.6033 0.073 Uiso 1 1 calc R . .
C186 C 0.6756(3) 0.1236(3) 0.5690(2) 0.051(3) Uiso 1 1 d . . .
H18G H 0.6615 0.1484 0.5696 0.061 Uiso 1 1 calc R . .
C187 C 0.6997(2) 0.1934(2) 0.53317(17) 0.036(2) Uiso 1 1 d . . .
H18H H 0.7038 0.2104 0.5160 0.043 Uiso 1 1 calc R . .
H18I H 0.6741 0.2031 0.5365 0.043 Uiso 1 1 calc R . .
C188 C 0.7358(3) 0.2002(3) 0.5638(2) 0.038(2) Uiso 1 1 d . . .
C189 C 0.7797(3) 0.1949(3) 0.5663(2) 0.049(3) Uiso 1 1 d . . .
C190 C 0.7928(3) 0.1887(3) 0.5406(2) 0.056(3) Uiso 1 1 d . . .
H19B H 0.7727 0.1867 0.5194 0.067 Uiso 1 1 calc R . .
C191 C 0.8347(3) 0.1855(3) 0.5449(2) 0.071(3) Uiso 1 1 d . . .
H19C H 0.8437 0.1811 0.5269 0.085 Uiso 1 1 calc R . .
C192 C 0.8636(3) 0.1889(3) 0.5765(2) 0.055(3) Uiso 1 1 d . . .
H19D H 0.8927 0.1864 0.5807 0.066 Uiso 1 1 calc R . .
C193 C 0.8486(3) 0.1960(3) 0.6011(2) 0.056(3) Uiso 1 1 d . . .
H19E H 0.8682 0.1987 0.6224 0.067 Uiso 1 1 calc R . .
C194 C 0.7110(3) 0.4909(3) 0.63634(19) 0.043(2) Uiso 1 1 d . . .
H19F H 0.7248 0.5064 0.6248 0.052 Uiso 1 1 calc R . .
C195 C 0.7225(3) 0.4963(3) 0.6692(2) 0.054(3) Uiso 1 1 d . . .
H19G H 0.7423 0.5165 0.6799 0.064 Uiso 1 1 calc R . .
C196 C 0.7052(3) 0.4724(3) 0.6860(2) 0.060(3) Uiso 1 1 d . . .
H19H H 0.7140 0.4747 0.7089 0.072 Uiso 1 1 calc R . .
C197 C 0.6744(3) 0.4446(3) 0.6698(2) 0.062(3) Uiso 1 1 d . . .
H19I H 0.6621 0.4274 0.6813 0.074 Uiso 1 1 calc R . .
C198 C 0.6623(3) 0.4429(3) 0.6359(2) 0.041(2) Uiso 1 1 d . . .
C199 C 0.6266(3) 0.4188(3) 0.6151(2) 0.038(2) Uiso 1 1 d . . .
C200 C 0.5990(3) 0.3934(3) 0.62841(19) 0.044(2) Uiso 1 1 d . . .
H20B H 0.5961 0.4072 0.6475 0.053 Uiso 1 1 calc R . .
H20C H 0.5708 0.3910 0.6117 0.053 Uiso 1 1 calc R . .
C201 C 0.6167(3) 0.3517(2) 0.63804(18) 0.038(2) Uiso 1 1 d . . .
H20D H 0.6459 0.3545 0.6537 0.046 Uiso 1 1 calc R . .
C202 C 0.5910(3) 0.3271(3) 0.6545(2) 0.051(3) Uiso 1 1 d . . .
C203 C 0.5480(3) 0.3328(3) 0.6454(2) 0.066(3) Uiso 1 1 d . . .
H20E H 0.5343 0.3533 0.6301 0.079 Uiso 1 1 calc R . .
C204 C 0.5254(4) 0.3076(3) 0.6592(2) 0.084(4) Uiso 1 1 d . . .
H20F H 0.4962 0.3113 0.6539 0.100 Uiso 1 1 calc R . .
C205 C 0.5446(3) 0.2795(3) 0.6790(2) 0.072(3) Uiso 1 1 d . . .
H20G H 0.5281 0.2613 0.6862 0.086 Uiso 1 1 calc R . .
C206 C 0.5864(3) 0.2735(3) 0.6906(2) 0.072(3) Uiso 1 1 d . . .
H20H H 0.5990 0.2536 0.7067 0.086 Uiso 1 1 calc R . .
C207 C 0.6099(3) 0.2979(3) 0.6775(2) 0.063(3) Uiso 1 1 d . . .
H20J H 0.6392 0.2944 0.6845 0.076 Uiso 1 1 calc R . .
C208 C 0.6180(3) 0.3269(3) 0.60860(18) 0.044(2) Uiso 1 1 d . . .
H20K H 0.5893 0.3247 0.5927 0.052 Uiso 1 1 calc R . .
H20L H 0.6350 0.3418 0.5981 0.052 Uiso 1 1 calc R . .
C209 C 0.6352(3) 0.2862(3) 0.61716(19) 0.038(2) Uiso 1 1 d . . .
C210 C 0.6103(3) 0.2490(3) 0.6149(2) 0.045(3) Uiso 1 1 d . . .
C211 C 0.5668(3) 0.2478(3) 0.6029(2) 0.055(3) Uiso 1 1 d . . .
H21B H 0.5511 0.2716 0.5942 0.066 Uiso 1 1 calc R . .
C212 C 0.5472(3) 0.2118(3) 0.6038(2) 0.066(3) Uiso 1 1 d . . .
H21C H 0.5176 0.2105 0.5963 0.079 Uiso 1 1 calc R . .
C213 C 0.5702(3) 0.1781(3) 0.6154(2) 0.066(3) Uiso 1 1 d . . .
H21D H 0.5566 0.1531 0.6159 0.080 Uiso 1 1 calc R . .
C214 C 0.6136(3) 0.1797(3) 0.6266(2) 0.058(3) Uiso 1 1 d . . .
H21E H 0.6297 0.1559 0.6344 0.070 Uiso 1 1 calc R . .
C215 C 0.5160(3) 0.1439(3) 0.22816(19) 0.041(2) Uiso 1 1 d . . .
H21F H 0.4869 0.1395 0.2225 0.049 Uiso 1 1 calc R . .
C216 C 0.5383(3) 0.1194(3) 0.2157(2) 0.051(3) Uiso 1 1 d . . .
H21G H 0.5243 0.0991 0.2004 0.062 Uiso 1 1 calc R . .
C217 C 0.5811(3) 0.1231(3) 0.2248(2) 0.052(3) Uiso 1 1 d . . .
H21H H 0.5971 0.1048 0.2171 0.063 Uiso 1 1 calc R . .
C218 C 0.5994(3) 0.1544(3) 0.24531(19) 0.051(3) Uiso 1 1 d . . .
H21I H 0.6286 0.1586 0.2514 0.061 Uiso 1 1 calc R . .
C219 C 0.5762(3) 0.1800(3) 0.25728(18) 0.034(2) Uiso 1 1 d . . .
C220 C 0.5928(3) 0.2145(3) 0.27859(19) 0.038(2) Uiso 1 1 d . . .
C221 C 0.6363(2) 0.2283(3) 0.28832(18) 0.039(2) Uiso 1 1 d . . .
H22B H 0.6378 0.2570 0.2953 0.047 Uiso 1 1 calc R . .
H22C H 0.6453 0.2270 0.2693 0.047 Uiso 1 1 calc R . .
C222 C 0.6671(2) 0.2030(3) 0.31610(18) 0.040(2) Uiso 1 1 d . . .
H22D H 0.6646 0.1738 0.3094 0.047 Uiso 1 1 calc R . .
C223 C 0.7116(3) 0.2164(3) 0.32312(19) 0.045(2) Uiso 1 1 d . . .
C224 C 0.7235(3) 0.2554(3) 0.32462(19) 0.051(3) Uiso 1 1 d . . .
H22E H 0.7028 0.2760 0.3202 0.061 Uiso 1 1 calc R . .
C225 C 0.7667(3) 0.2672(3) 0.3328(2) 0.067(3) Uiso 1 1 d . . .
H22F H 0.7745 0.2948 0.3321 0.081 Uiso 1 1 calc R . .
C226 C 0.7963(4) 0.2361(4) 0.3417(3) 0.094(4) Uiso 1 1 d . . .
H22G H 0.8250 0.2433 0.3491 0.113 Uiso 1 1 calc R . .
C227 C 0.7857(5) 0.1955(5) 0.3401(3) 0.144(6) Uiso 1 1 d . . .
H22H H 0.8063 0.1749 0.3448 0.173 Uiso 1 1 calc R . .
C228 C 0.7415(3) 0.1856(3) 0.3310(2) 0.069(3) Uiso 1 1 d . . .
H22I H 0.7330 0.1581 0.3304 0.083 Uiso 1 1 calc R . .
C229 C 0.6540(2) 0.2070(3) 0.34542(17) 0.039(2) Uiso 1 1 d . . .
H22J H 0.6249 0.1976 0.3400 0.047 Uiso 1 1 calc R . .
H22K H 0.6553 0.2359 0.3520 0.047 Uiso 1 1 calc R . .
C230 C 0.6828(3) 0.1817(3) 0.37338(18) 0.036(2) Uiso 1 1 d . . .
C231 C 0.7184(3) 0.1986(3) 0.40049(19) 0.040(2) Uiso 1 1 d . . .
C232 C 0.7298(3) 0.2384(3) 0.40281(19) 0.046(3) Uiso 1 1 d . . .
H23C H 0.7135 0.2573 0.3872 0.056 Uiso 1 1 calc R . .
C233 C 0.7655(3) 0.2519(3) 0.4283(2) 0.059(3) Uiso 1 1 d . . .
H23D H 0.7736 0.2797 0.4306 0.070 Uiso 1 1 calc R . .
C234 C 0.7881(3) 0.2223(3) 0.4499(2) 0.052(3) Uiso 1 1 d . . .
H23E H 0.8128 0.2295 0.4671 0.062 Uiso 1 1 calc R . .
C235 C 0.7748(3) 0.1822(3) 0.4463(2) 0.054(3) Uiso 1 1 d . . .
H23F H 0.7900 0.1625 0.4616 0.065 Uiso 1 1 calc R . .
C236 C 0.4148(3) 0.2161(3) 0.3663(3) 0.079(3) Uiso 1 1 d . . .
H23G H 0.4003 0.2406 0.3579 0.095 Uiso 1 1 calc R . .
C237 C 0.4070(4) 0.1958(4) 0.3913(3) 0.106(4) Uiso 1 1 d . . .
H23H H 0.3872 0.2065 0.3999 0.127 Uiso 1 1 calc R . .
C238 C 0.4274(4) 0.1612(4) 0.4034(3) 0.104(4) Uiso 1 1 d . . .
H23I H 0.4227 0.1477 0.4209 0.125 Uiso 1 1 calc R . .
C239 C 0.4563(3) 0.1451(3) 0.3895(2) 0.072(3) Uiso 1 1 d . . .
H23B H 0.4708 0.1205 0.3977 0.086 Uiso 1 1 calc R . .
C240 C 0.4630(3) 0.1648(3) 0.3645(2) 0.052(3) Uiso 1 1 d . . .
C241 C 0.4915(3) 0.1538(3) 0.3487(2) 0.040(2) Uiso 1 1 d . . .
C242 C 0.5157(3) 0.1158(3) 0.35628(19) 0.050(3) Uiso 1 1 d . . .
H24B H 0.5164 0.1061 0.3778 0.060 Uiso 1 1 calc R . .
H24C H 0.5447 0.1218 0.3579 0.060 Uiso 1 1 calc R . .
C243 C 0.4991(3) 0.0812(3) 0.3317(2) 0.046(3) Uiso 1 1 d . . .
H24D H 0.5028 0.0901 0.3112 0.055 Uiso 1 1 calc R . .
C244 C 0.4526(3) 0.0753(3) 0.3240(2) 0.048(3) Uiso 1 1 d . . .
C245 C 0.4239(3) 0.0976(3) 0.2998(2) 0.074(3) Uiso 1 1 d . . .
H24E H 0.4331 0.1147 0.2863 0.089 Uiso 1 1 calc R . .
C246 C 0.3804(3) 0.0951(3) 0.2951(3) 0.081(4) Uiso 1 1 d . . .
H24F H 0.3613 0.1109 0.2785 0.097 Uiso 1 1 calc R . .
C247 C 0.3657(4) 0.0708(4) 0.3136(3) 0.093(4) Uiso 1 1 d . . .
H24G H 0.3365 0.0695 0.3097 0.112 Uiso 1 1 calc R . .
C248 C 0.3920(4) 0.0488(4) 0.3373(3) 0.094(4) Uiso 1 1 d . . .
H24H H 0.3817 0.0311 0.3499 0.113 Uiso 1 1 calc R . .
C249 C 0.4380(3) 0.0521(3) 0.3442(2) 0.073(3) Uiso 1 1 d . . .
H24I H 0.4571 0.0384 0.3623 0.088 Uiso 1 1 calc R . .
C250 C 0.5233(3) 0.0424(3) 0.3419(2) 0.046(3) Uiso 1 1 d . . .
H25B H 0.5081 0.0202 0.3274 0.056 Uiso 1 1 calc R . .
H25C H 0.5248 0.0355 0.3641 0.056 Uiso 1 1 calc R . .
C251 C 0.5669(3) 0.0449(3) 0.3411(2) 0.041(2) Uiso 1 1 d . . .
C252 C 0.5764(3) 0.0409(3) 0.31280(19) 0.038(2) Uiso 1 1 d . . .
C253 C 0.5456(3) 0.0311(3) 0.2813(2) 0.055(3) Uiso 1 1 d . . .
H25D H 0.5168 0.0290 0.2782 0.066 Uiso 1 1 calc R . .
C254 C 0.5603(3) 0.0250(3) 0.2562(2) 0.069(3) Uiso 1 1 d . . .
H25E H 0.5406 0.0177 0.2357 0.082 Uiso 1 1 calc R . .
C255 C 0.5989(3) 0.0285(3) 0.2584(2) 0.058(3) Uiso 1 1 d . . .
H25F H 0.6073 0.0247 0.2402 0.069 Uiso 1 1 calc R . .
C256 C 0.6282(3) 0.0383(3) 0.2895(2) 0.055(3) Uiso 1 1 d . . .
H25G H 0.6569 0.0411 0.2923 0.067 Uiso 1 1 calc R . .
C257 C 0.5675(5) 0.3756(5) 0.3136(4) 0.142(6) Uiso 1 1 d . . .
H25H H 0.5600 0.3739 0.2907 0.171 Uiso 1 1 calc R . .
C258 C 0.5916(6) 0.4087(6) 0.3292(5) 0.202(8) Uiso 1 1 d . . .
H25I H 0.6010 0.4290 0.3180 0.242 Uiso 1 1 calc R . .
C259 C 0.6013(5) 0.4095(5) 0.3639(4) 0.163(6) Uiso 1 1 d . . .
H25K H 0.6112 0.4338 0.3756 0.196 Uiso 1 1 calc R . .
C260 C 0.5961(5) 0.3746(5) 0.3802(4) 0.136(5) Uiso 1 1 d . . .
H26A H 0.6115 0.3706 0.4025 0.164 Uiso 1 1 calc R . .
C261 C 0.5663(3) 0.3450(3) 0.3615(3) 0.067(3) Uiso 1 1 d . . .
C262 C 0.5533(3) 0.3114(3) 0.3754(2) 0.048(3) Uiso 1 1 d . . .
C263 C 0.5605(3) 0.3062(3) 0.41135(18) 0.043(2) Uiso 1 1 d . . .
H26C H 0.5487 0.2798 0.4146 0.052 Uiso 1 1 calc R . .
H26D H 0.5909 0.3055 0.4235 0.052 Uiso 1 1 calc R . .
C264 C 0.5411(3) 0.3397(3) 0.4253(2) 0.058(3) Uiso 1 1 d . . .
H26E H 0.5583 0.3646 0.4261 0.070 Uiso 1 1 calc R . .
C265 C 0.4978(2) 0.3502(3) 0.4044(2) 0.110(4) Uiso 1 1 d G . .
C266 C 0.4846(4) 0.3859(3) 0.3869(3) 0.197(8) Uiso 1 1 d G . .
H26F H 0.5044 0.4060 0.3866 0.237 Uiso 1 1 calc R . .
C267 C 0.4424(4) 0.3922(3) 0.3700(2) 0.188(7) Uiso 1 1 d G . .
H26G H 0.4334 0.4166 0.3581 0.225 Uiso 1 1 calc R . .
C268 C 0.4135(2) 0.3628(4) 0.3704(2) 0.133(5) Uiso 1 1 d G . .
H26H H 0.3846 0.3671 0.3588 0.160 Uiso 1 1 calc R . .
C269 C 0.4267(3) 0.3271(3) 0.3879(2) 0.223(9) Uiso 1 1 d G . .
H26I H 0.4069 0.3070 0.3882 0.268 Uiso 1 1 calc R . .
C270 C 0.4689(3) 0.3208(2) 0.40485(19) 0.101(4) Uiso 1 1 d G . .
H27A H 0.4779 0.2964 0.4168 0.121 Uiso 1 1 calc R . .
C271 C 0.5477(3) 0.3288(2) 0.46164(17) 0.038(2) Uiso 1 1 d . . .
H27B H 0.5262 0.3088 0.4621 0.046 Uiso 1 1 calc R . .
H27C H 0.5753 0.3159 0.4717 0.046 Uiso 1 1 calc R . .
C272 C 0.5449(3) 0.3655(3) 0.48100(19) 0.043(2) Uiso 1 1 d . . .
C273 C 0.5072(3) 0.3804(3) 0.4856(2) 0.047(3) Uiso 1 1 d . . .
C274 C 0.4695(3) 0.3597(3) 0.4749(2) 0.071(3) Uiso 1 1 d . . .
H27D H 0.4664 0.3346 0.4636 0.085 Uiso 1 1 calc R . .
C275 C 0.4353(4) 0.3782(4) 0.4819(2) 0.089(4) Uiso 1 1 d . . .
H27E H 0.4091 0.3648 0.4761 0.107 Uiso 1 1 calc R . .
C276 C 0.4410(4) 0.4147(3) 0.4968(2) 0.079(3) Uiso 1 1 d . . .
H27F H 0.4177 0.4283 0.4992 0.095 Uiso 1 1 calc R . .
C277 C 0.4789(3) 0.4325(3) 0.5084(2) 0.058(3) Uiso 1 1 d . . .
H27G H 0.4828 0.4565 0.5212 0.070 Uiso 1 1 calc R . .
C278 C 0.5747(3) 0.5088(3) 0.5594(2) 0.048(3) Uiso 1 1 d . . .
C279 C 0.5496(3) 0.5374(3) 0.5732(2) 0.074(3) Uiso 1 1 d . . .
H27H H 0.5198 0.5340 0.5611 0.111 Uiso 1 1 calc R . .
H27I H 0.5576 0.5656 0.5712 0.111 Uiso 1 1 calc R . .
H27J H 0.5554 0.5310 0.5961 0.111 Uiso 1 1 calc R . .
C280 C 0.7088(3) 0.5061(3) 0.5406(2) 0.041(2) Uiso 1 1 d . . .
C281 C 0.7379(3) 0.5408(3) 0.5446(2) 0.053(3) Uiso 1 1 d . . .
H28C H 0.7458 0.5432 0.5253 0.080 Uiso 1 1 calc R . .
H28D H 0.7629 0.5363 0.5637 0.080 Uiso 1 1 calc R . .
H28E H 0.7241 0.5660 0.5474 0.080 Uiso 1 1 calc R . .
C282 C 0.7205(3) 0.2619(3) 0.7106(2) 0.056(3) Uiso 1 1 d . . .
C283 C 0.7151(3) 0.2657(3) 0.7444(2) 0.066(3) Uiso 1 1 d . . .
H28F H 0.6941 0.2461 0.7457 0.098 Uiso 1 1 calc R . .
H28G H 0.7060 0.2933 0.7470 0.098 Uiso 1 1 calc R . .
H28H H 0.7418 0.2600 0.7615 0.098 Uiso 1 1 calc R . .
C284 C 0.8472(3) 0.2416(3) 0.6908(2) 0.044(3) Uiso 1 1 d . . .
C285 C 0.8909(3) 0.2328(3) 0.7144(2) 0.063(3) Uiso 1 1 d . . .
H28I H 0.8973 0.2514 0.7329 0.095 Uiso 1 1 calc R . .
H28J H 0.9111 0.2368 0.7034 0.095 Uiso 1 1 calc R . .
H28K H 0.8923 0.2047 0.7220 0.095 Uiso 1 1 calc R . .
C286 C 0.7392(4) 0.1458(3) 0.6538(2) 0.050(3) Uiso 1 1 d . . .
C287 C 0.7434(3) 0.1014(3) 0.6683(2) 0.069(3) Uiso 1 1 d . . .
H28L H 0.7194 0.0955 0.6750 0.103 Uiso 1 1 calc R . .
H28M H 0.7691 0.0994 0.6872 0.103 Uiso 1 1 calc R . .
H28N H 0.7443 0.0817 0.6519 0.103 Uiso 1 1 calc R . .
C288 C 0.5036(3) 0.2994(3) 0.2357(2) 0.052(3) Uiso 1 1 d . . .
C289 C 0.5016(3) 0.3252(3) 0.2073(2) 0.066(3) Uiso 1 1 d . . .
H28O H 0.4960 0.3080 0.1881 0.098 Uiso 1 1 calc R . .
H28P H 0.5282 0.3394 0.2118 0.098 Uiso 1 1 calc R . .
H28Q H 0.4791 0.3452 0.2035 0.098 Uiso 1 1 calc R . .
C290 C 0.4286(4) 0.3106(4) 0.3055(3) 0.073(4) Uiso 1 1 d . . .
C291 C 0.3855(3) 0.3335(3) 0.2917(3) 0.099(4) Uiso 1 1 d . . .
H29B H 0.3899 0.3608 0.2845 0.149 Uiso 1 1 calc R . .
H29C H 0.3732 0.3359 0.3087 0.149 Uiso 1 1 calc R . .
H29D H 0.3666 0.3183 0.2734 0.149 Uiso 1 1 calc R . .
C292 C 0.4198(3) 0.1902(3) 0.2525(2) 0.047(3) Uiso 1 1 d . . .
C293 C 0.3810(3) 0.1737(3) 0.2269(2) 0.067(3) Uiso 1 1 d . . .
H29E H 0.3579 0.1736 0.2352 0.100 Uiso 1 1 calc R . .
H29F H 0.3863 0.1459 0.2213 0.100 Uiso 1 1 calc R . .
H29G H 0.3738 0.1909 0.2075 0.100 Uiso 1 1 calc R . .
C294 C 0.6659(3) -0.0253(3) 0.3995(2) 0.046(3) Uiso 1 1 d . . .
C295 C 0.6736(3) -0.0705(3) 0.4019(2) 0.062(3) Uiso 1 1 d . . .
H29H H 0.6760 -0.0799 0.4236 0.093 Uiso 1 1 calc R . .
H29I H 0.6996 -0.0765 0.3980 0.093 Uiso 1 1 calc R . .
H29J H 0.6504 -0.0845 0.3856 0.093 Uiso 1 1 calc R . .
C296 C 0.7400(3) 0.0708(3) 0.3607(2) 0.053(3) Uiso 1 1 d . . .
C297 C 0.7710(3) 0.0615(3) 0.3444(2) 0.064(3) Uiso 1 1 d . . .
H29K H 0.7582 0.0434 0.3259 0.096 Uiso 1 1 calc R . .
H29L H 0.7955 0.0482 0.3599 0.096 Uiso 1 1 calc R . .
H29M H 0.7795 0.0869 0.3368 0.096 Uiso 1 1 calc R . .
C298 C 0.7552(3) 0.0681(3) 0.4731(2) 0.037(2) Uiso 1 1 d . . .
C299 C 0.7955(3) 0.0583(3) 0.50136(19) 0.053(3) Uiso 1 1 d . . .
H29N H 0.7897 0.0381 0.5156 0.079 Uiso 1 1 calc R . .
H29O H 0.8064 0.0832 0.5137 0.079 Uiso 1 1 calc R . .
H29P H 0.8163 0.0474 0.4928 0.079 Uiso 1 1 calc R . .
C300 C 0.5823(3) 0.4739(3) 0.4539(2) 0.050(3) Uiso 1 1 d . . .
C151 C 0.5643(3) 0.4928(3) 0.4201(2) 0.071(3) Uiso 1 1 d . . .
H30A H 0.5359 0.5026 0.4164 0.106 Uiso 1 1 calc R . .
H30B H 0.5635 0.4723 0.4037 0.106 Uiso 1 1 calc R . .
H30C H 0.5818 0.5156 0.4184 0.106 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O37 1.894(5) . ?
Mn1 O13 1.924(6) . ?
Mn1 N19 1.984(7) . ?
Mn1 N20 2.026(7) . ?
Mn1 O1 2.156(5) . ?
Mn1 O15 2.214(6) . ?
Mn1 Mn3 3.1842(19) . ?
Mn1 Mn2 3.212(2) . ?
Mn2 O37 1.848(5) . ?
Mn2 O17 1.936(5) . ?
Mn2 N2 2.037(7) . ?
Mn2 N1 2.038(6) . ?
Mn2 O11 2.163(6) . ?
Mn2 O14 2.225(6) . ?
Mn2 Mn3 3.2012(19) . ?
Mn3 O37 1.875(5) . ?
Mn3 O16 1.906(6) . ?
Mn3 N22 2.011(7) . ?
Mn3 N21 2.014(7) . ?
Mn3 O10 2.178(5) . ?
Mn3 O18 2.204(6) . ?
Mn4 O38 1.862(5) . ?
Mn4 O19 1.936(6) . ?
Mn4 N17 1.985(7) . ?
Mn4 N18 2.010(6) . ?
Mn4 O12 2.179(6) . ?
Mn4 O23 2.235(6) . ?
Mn4 Mn6 3.1726(18) . ?
Mn4 Mn5 3.1887(18) . ?
Mn5 O38 1.887(5) . ?
Mn5 O24 1.919(6) . ?
Mn5 N15 2.004(7) . ?
Mn5 N16 2.063(7) . ?
Mn5 O9 2.174(5) . ?
Mn5 O21 2.249(6) . ?
Mn5 Mn6 3.216(2) . ?
Mn6 O38 1.860(5) . ?
Mn6 O22 1.941(5) . ?
Mn6 N23 2.008(7) . ?
Mn6 N24 2.029(7) . ?
Mn6 O20 2.165(6) . ?
Mn6 O8 2.195(5) . ?
Mn7 O39 1.879(5) . ?
Mn7 O27 1.936(6) . ?
Mn7 N14 2.005(8) . ?
Mn7 N13 2.017(7) . ?
Mn7 O5 2.171(6) . ?
Mn7 O25 2.198(7) . ?
Mn7 Mn8 3.180(2) . ?
Mn7 Mn9 3.206(2) . ?
Mn8 O39 1.865(5) . ?
Mn8 O26 1.942(6) . ?
Mn8 N11 1.990(8) . ?
Mn8 N12 2.037(7) . ?
Mn8 O7 2.151(5) . ?
Mn8 O29 2.191(6) . ?
Mn8 Mn9 3.205(2) . ?
Mn9 O39 1.860(6) . ?
Mn9 O30 1.915(6) . ?
Mn9 N9 2.015(7) . ?
Mn9 N10 2.041(7) . ?
Mn9 O6 2.199(6) . ?
Mn9 O28 2.213(6) . ?
Mn10 O40 1.867(5) . ?
Mn10 O35 1.899(6) . ?
Mn10 N7 2.011(7) . ?
Mn10 N8 2.038(6) . ?
Mn10 O3 2.197(6) . ?
Mn10 O31 2.259(6) . ?
Mn10 Mn11 3.1850(18) . ?
Mn10 Mn12 3.197(2) . ?
Mn11 O40 1.838(5) . ?
Mn11 O32 1.928(6) . ?
Mn11 N3 2.006(8) . ?
Mn11 N4 2.025(7) . ?
Mn11 O4 2.162(5) . ?
Mn11 O33 2.258(6) . ?
Mn11 Mn12 3.218(2) . ?
Mn12 O40 1.891(5) . ?
Mn12 O34 1.918(5) . ?
Mn12 N6 1.957(8) . ?
Mn12 N5 2.000(7) . ?
Mn12 O2 2.176(7) . ?
Mn12 O36 2.185(6) . ?
Mn13 O78 1.879(5) . ?
Mn13 O76 1.961(5) . ?
Mn13 N28 2.006(6) . ?
Mn13 N27 2.009(6) . ?
Mn13 O42 2.161(6) . ?
Mn13 O56 2.182(6) . ?
Mn13 Mn15 3.1887(17) . ?
Mn13 Mn14 3.2046(19) . ?
Mn14 O78 1.867(5) . ?
Mn14 O53 1.938(5) . ?
Mn14 N44 1.988(7) . ?
Mn14 N43 2.034(7) . ?
Mn14 O41 2.178(5) . ?
Mn14 O75 2.225(6) . ?
Mn14 Mn15 3.1995(17) . ?
Mn15 O78 1.864(5) . ?
Mn15 O55 1.925(6) . ?
Mn15 N31 2.023(6) . ?
Mn15 N32 2.025(7) . ?
Mn15 O43 2.181(5) . ?
Mn15 O54 2.194(6) . ?
Mn16 O77 1.869(6) . ?
Mn16 O57 1.921(6) . ?
Mn16 N25 1.993(7) . ?
Mn16 N26 2.018(7) . ?
Mn16 O45 2.170(6) . ?
Mn16 O59 2.229(6) . ?
Mn16 Mn18 3.194(2) . ?
Mn16 Mn17 3.204(2) . ?
Mn17 O77 1.888(5) . ?
Mn17 O62 1.910(7) . ?
Mn17 N29 1.993(7) . ?
Mn17 N30 2.057(7) . ?
Mn17 O46 2.162(5) . ?
Mn17 O58 2.198(5) . ?
Mn17 Mn18 3.205(2) . ?
Mn18 O77 1.873(5) . ?
Mn18 O60 1.939(6) . ?
Mn18 N34 2.017(7) . ?
Mn18 N33 2.019(6) . ?
Mn18 O44 2.197(6) . ?
Mn18 O61 2.226(6) . ?
Mn19 O80 1.853(5) . ?
Mn19 O63 1.957(5) . ?
Mn19 N42 2.015(8) . ?
Mn19 N41 2.021(7) . ?
Mn19 O51 2.167(6) . ?
Mn19 O65 2.235(7) . ?
Mn19 Mn20 3.187(2) . ?
Mn19 Mn21 3.2008(19) . ?
Mn20 O80 1.880(5) . ?
Mn20 O66 1.937(7) . ?
Mn20 N40 2.013(7) . ?
Mn20 N39 2.015(8) . ?
Mn20 O50 2.164(5) . ?
Mn20 O67 2.208(6) . ?
Mn20 Mn21 3.191(2) . ?
Mn21 O80 1.866(5) . ?
Mn21 O68 1.926(5) . ?
Mn21 N46 2.014(7) . ?
Mn21 N45 2.021(7) . ?
Mn21 O52 2.181(5) . ?
Mn21 O64 2.207(5) . ?
Mn22 O79 1.872(4) . ?
Mn22 O71 1.903(6) . ?
Mn22 N37 2.015(7) . ?
Mn22 N38 2.040(7) . ?
Mn22 O48 2.202(5) . ?
Mn22 O70 2.252(6) . ?
Mn22 Mn24 3.1946(17) . ?
Mn22 Mn23 3.2109(17) . ?
Mn23 O79 1.875(5) . ?
Mn23 O73 1.931(5) . ?
Mn23 N47 2.000(6) . ?
Mn23 N48 2.005(7) . ?
Mn23 O47 2.161(6) . ?
Mn23 O72 2.181(6) . ?
Mn23 Mn24 3.2116(19) . ?
Mn24 O79 1.878(5) . ?
Mn24 O69 1.914(6) . ?
Mn24 N35 2.008(6) . ?
Mn24 N36 2.040(7) . ?
Mn24 O49 2.162(5) . ?
Mn24 O74 2.272(5) . ?
Cl1 O102 1.439(6) . ?
Cl1 O104 1.443(6) . ?
Cl1 O101 1.445(6) . ?
Cl1 O103 1.448(6) . ?
Cl2 O212 1.34(2) . ?
Cl2 O203 1.351(12) . ?
Cl2 O201 1.420(6) . ?
Cl2 O202 1.477(12) . ?
Cl2 O204 1.495(13) . ?
Cl2 O214 1.51(2) . ?
Cl2 O213 1.53(2) . ?
Cl3 O304 1.411(7) . ?
Cl3 O303 1.421(6) . ?
Cl3 O301 1.440(6) . ?
Cl3 O302 1.455(8) . ?
Cl4 O403 1.362(7) . ?
Cl4 O404 1.372(9) . ?
Cl4 O402 1.415(9) . ?
Cl4 O401 1.416(7) . ?
Cl5 O501 1.446(7) . ?
Cl5 O504 1.449(7) . ?
Cl5 O503 1.455(7) . ?
Cl5 O502 1.485(8) . ?
Cl6 O601 1.384(11) . ?
Cl6 O603 1.468(14) . ?
Cl6 O614 1.491(19) . ?
Cl6 O602 1.548(16) . ?
Cl6 O604 1.554(15) . ?
Cl6 O612 1.56(2) . ?
Cl6 O613 2.027(17) . ?
Cl7 O703 1.417(14) . ?
Cl7 O702 1.438(18) . ?
Cl7 O701 1.441(8) . ?
Cl7 O714 1.47(2) . ?
Cl7 O712 1.54(3) . ?
Cl7 O704 1.576(13) . ?
Cl7 O713 1.68(2) . ?
Cl8 O802 1.419(5) . ?
Cl8 O801 1.440(5) . ?
Cl8 O803 1.442(5) . ?
Cl8 O804 1.452(5) . ?
Cl8' O814 1.437(5) . ?
Cl8' O813 1.440(5) . ?
Cl8' O812 1.441(5) . ?
Cl8' O811 1.442(5) . ?
C401 Cl8B 1.73(2) . ?
C401 Cl8A 1.73(2) . ?
C402 Cl8D 1.608(19) . ?
C402 Cl8C 1.618(19) . ?
O1 N1 1.317(8) . ?
O2 N3 1.321(8) . ?
O3 N5 1.316(8) . ?
O4 N7 1.324(7) . ?
O5 N9 1.315(8) . ?
O6 N11 1.344(8) . ?
O7 N13 1.318(8) . ?
O8 N15 1.319(8) . ?
O9 N17 1.334(7) . ?
O10 N19 1.317(7) . ?
O11 N21 1.317(8) . ?
O12 N23 1.339(8) . ?
O13 C128 1.273(10) . ?
O14 C128 1.216(10) . ?
O15 C130 1.270(11) . ?
O16 C130 1.274(11) . ?
O17 C132 1.278(10) . ?
O18 C132 1.241(10) . ?
O19 C134 1.287(9) . ?
O20 C134 1.246(9) . ?
O21 C136 1.218(10) . ?
O22 C136 1.292(10) . ?
O23 C138 1.245(9) . ?
O24 C138 1.289(10) . ?
O25 C140 1.245(11) . ?
O26 C140 1.280(11) . ?
O27 C142 1.304(10) . ?
O28 C142 1.248(10) . ?
O29 C144 1.24(1) . ?
O30 C144 1.256(10) . ?
O31 C146 1.207(10) . ?
O32 C146 1.303(10) . ?
O33 C148 1.257(10) . ?
O34 C148 1.284(10) . ?
O35 C150 1.297(11) . ?
O36 C150 1.24(1) . ?
O41 N32 1.314(7) . ?
O42 N44 1.324(8) . ?
O43 N27 1.318(7) . ?
O44 N25 1.314(8) . ?
O45 N29 1.344(8) . ?
O46 N33 1.321(8) . ?
O47 N35 1.317(7) . ?
O48 N47 1.308(7) . ?
O49 N37 1.307(7) . ?
O50 N41 1.331(8) . ?
O51 N45 1.325(8) . ?
O52 N40 1.286(8) . ?
O53 C278 1.275(10) . ?
O54 C278 1.263(10) . ?
O55 C280 1.312(9) . ?
O56 C280 1.243(9) . ?
O57 C282 1.267(11) . ?
O58 C282 1.260(11) . ?
O59 C284 1.196(10) . ?
O60 C284 1.285(10) . ?
O61 C286 1.263(11) . ?
O62 C286 1.253(11) . ?
O63 C288 1.302(10) . ?
O64 C288 1.244(10) . ?
O65 C290 1.232(12) . ?
O66 C290 1.258(13) . ?
O67 C292 1.24(1) . ?
O68 C292 1.238(10) . ?
O69 C294 1.281(10) . ?
O70 C294 1.248(10) . ?
O71 C296 1.284(10) . ?
O72 C296 1.243(10) . ?
O73 C298 1.265(9) . ?
O74 C298 1.233(9) . ?
O75 C300 1.232(10) . ?
O76 C300 1.253(10) . ?
N1 C6 1.299(9) . ?
N2 C1 1.352(10) . ?
N2 C5 1.359(9) . ?
N3 C16 1.312(9) . ?
N4 C21 1.34(1) . ?
N4 C17 1.382(9) . ?
N5 C27 1.288(11) . ?
N6 C22 1.345(11) . ?
N6 C26 1.385(11) . ?
N7 C59 1.324(9) . ?
N8 C64 1.336(10) . ?
N8 C60 1.353(11) . ?
N9 C38 1.299(10) . ?
N10 C39 1.364(10) . ?
N10 C43 1.365(10) . ?
N11 C49 1.344(10) . ?
N12 C44 1.332(11) . ?
N12 C48 1.345(10) . ?
N13 C70 1.313(10) . ?
N14 C65 1.272(12) . ?
N14 C69 1.374(10) . ?
N15 C80 1.319(10) . ?
N16 C85 1.319(11) . ?
N16 C81 1.361(10) . ?
N17 C91 1.313(9) . ?
N18 C86 1.313(9) . ?
N18 C90 1.354(10) . ?
N19 C101 1.323(9) . ?
N20 C106 1.333(11) . ?
N20 C102 1.351(10) . ?
N21 C112 1.321(10) . ?
N22 C111 1.355(10) . ?
N22 C107 1.363(10) . ?
N23 C122 1.294(10) . ?
N24 C127 1.345(9) . ?
N24 C123 1.392(9) . ?
N25 C157 1.311(10) . ?
N26 C152 1.357(9) . ?
N26 C156 1.398(10) . ?
N27 C167 1.310(9) . ?
N28 C172 1.325(9) . ?
N28 C168 1.385(9) . ?
N29 C209 1.341(10) . ?
N30 C214 1.327(10) . ?
N30 C210 1.34(1) . ?
N31 C194 1.303(9) . ?
N31 C198 1.341(10) . ?
N32 C199 1.307(9) . ?
N33 C188 1.278(9) . ?
N34 C193 1.351(10) . ?
N34 C189 1.358(9) . ?
N35 C178 1.325(9) . ?
N36 C173 1.337(10) . ?
N36 C177 1.339(10) . ?
N37 C251 1.335(9) . ?
N38 C256 1.323(10) . ?
N38 C252 1.329(10) . ?
N39 C236 1.365(12) . ?
N39 C240 1.368(11) . ?
N40 C241 1.317(10) . ?
N41 C262 1.298(10) . ?
N42 C257 1.327(16) . ?
N42 C261 1.375(11) . ?
N43 C273 1.343(10) . ?
N43 C277 1.363(11) . ?
N44 C272 1.347(10) . ?
N45 C220 1.293(10) . ?
N46 C215 1.328(9) . ?
N46 C219 1.367(9) . ?
N47 C230 1.296(9) . ?
N48 C235 1.327(9) . ?
N48 C231 1.340(9) . ?
C1 C2 1.352(11) . ?
C1 H1A 0.9500 . ?
C2 C3 1.407(12) . ?
C2 H2A 0.9500 . ?
C3 C4 1.405(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.376(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.492(11) . ?
C6 C7 1.489(10) . ?
C7 C8 1.518(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.512(10) . ?
C8 C15 1.569(10) . ?
C8 H8A 1.0000 . ?
C9 C10 1.339(10) . ?
C9 C14 1.374(10) . ?
C10 C11 1.372(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.377(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.360(11) . ?
C12 H12A 0.9500 . ?
C13 C14 1.394(11) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.497(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.452(10) . ?
C17 C18 1.361(10) . ?
C18 C19 1.373(11) . ?
C18 H18A 0.9500 . ?
C19 C20 1.352(11) . ?
C19 H19A 0.9500 . ?
C20 C21 1.357(11) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.374(12) . ?
C22 H22A 0.9500 . ?
C23 C24 1.447(13) . ?
C23 H23A 0.9500 . ?
C24 C25 1.427(13) . ?
C24 H24A 0.9500 . ?
C25 C26 1.359(13) . ?
C25 H25A 0.9500 . ?
C26 C27 1.467(13) . ?
C27 C28 1.534(12) . ?
C28 C29 1.544(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C36 1.537(13) . ?
C29 C37 1.583(11) . ?
C29 H29A 1.0000 . ?
C31 C36 1.404(14) . ?
C31 C32 1.497(17) . ?
C31 H31A 0.9500 . ?
C32 C33 1.43(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.37(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.450(18) . ?
C34 H34A 0.9500 . ?
C35 C36 1.419(14) . ?
C35 H35A 0.9500 . ?
C37 C38 1.499(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.419(11) . ?
C39 C40 1.375(11) . ?
C40 C41 1.36(1) . ?
C40 H40A 0.9500 . ?
C41 C42 1.394(11) . ?
C41 H41A 0.9500 . ?
C42 C43 1.377(11) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C45 1.363(12) . ?
C44 H44A 0.9500 . ?
C45 C46 1.371(13) . ?
C45 H45A 0.9500 . ?
C46 C47 1.365(13) . ?
C46 H46A 0.9500 . ?
C47 C48 1.376(11) . ?
C47 H47A 0.9500 . ?
C48 C49 1.440(11) . ?
C49 C50 1.481(11) . ?
C50 C51 1.544(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.461(11) . ?
C51 C58 1.528(10) . ?
C51 H51A 1.0000 . ?
C52 C57 1.385(12) . ?
C52 C53 1.406(11) . ?
C53 C54 1.416(12) . ?
C53 H53A 0.9500 . ?
C54 C55 1.324(12) . ?
C54 H54A 0.9500 . ?
C55 C56 1.351(13) . ?
C55 H55A 0.9500 . ?
C56 C57 1.414(13) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 C59 1.467(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.449(11) . ?
C60 C61 1.436(11) . ?
C61 C62 1.374(11) . ?
C61 H61A 0.9500 . ?
C62 C63 1.339(12) . ?
C62 H62A 0.9500 . ?
C63 C64 1.433(11) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 C66 1.438(14) . ?
C65 H65A 0.9500 . ?
C66 C67 1.390(13) . ?
C66 H66A 0.9500 . ?
C67 C68 1.358(13) . ?
C67 H67A 0.9500 . ?
C68 C69 1.394(12) . ?
C68 H68A 0.9500 . ?
C69 C70 1.419(12) . ?
C70 C71 1.505(10) . ?
C71 C72 1.534(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.510(11) . ?
C72 C79 1.537(10) . ?
C72 H72A 1.0000 . ?
C73 C78 1.366(11) . ?
C73 C74 1.406(11) . ?
C74 C75 1.426(12) . ?
C74 H74A 0.9500 . ?
C75 C76 1.346(12) . ?
C75 H75A 0.9500 . ?
C76 C77 1.345(12) . ?
C76 H76A 0.9500 . ?
C77 C78 1.373(11) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C79 C80 1.471(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.466(11) . ?
C81 C82 1.388(11) . ?
C82 C83 1.370(11) . ?
C82 H82A 0.9500 . ?
C83 C84 1.357(11) . ?
C83 H83A 0.9500 . ?
C84 C85 1.424(12) . ?
C84 H84A 0.9500 . ?
C85 H85A 0.9500 . ?
C86 C87 1.381(10) . ?
C86 H86A 0.9500 . ?
C87 C88 1.350(11) . ?
C87 H87A 0.9500 . ?
C88 C89 1.373(10) . ?
C88 H88A 0.9500 . ?
C89 C90 1.398(10) . ?
C89 H89A 0.9500 . ?
C90 C91 1.485(10) . ?
C91 C92 1.473(10) . ?
C92 C93 1.525(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.537(11) . ?
C93 C100 1.559(10) . ?
C93 H93A 1.0000 . ?
C94 C95 1.376(11) . ?
C94 C99 1.389(10) . ?
C95 C96 1.362(10) . ?
C95 H95A 0.9500 . ?
C96 C97 1.390(11) . ?
C96 H96A 0.9500 . ?
C97 C98 1.351(11) . ?
C97 H97A 0.9500 . ?
C98 C99 1.405(11) . ?
C98 H98A 0.9500 . ?
C99 H99A 0.9500 . ?
C100 C101 1.457(10) . ?
C100 H10B 0.9900 . ?
C100 H10C 0.9900 . ?
C101 C102 1.421(11) . ?
C102 C103 1.426(11) . ?
C103 C104 1.383(12) . ?
C103 H10D 0.9500 . ?
C104 C105 1.372(13) . ?
C104 H10E 0.9500 . ?
C105 C106 1.420(13) . ?
C105 H10F 0.9500 . ?
C106 H10G 0.9500 . ?
C107 C108 1.384(11) . ?
C107 H10H 0.9500 . ?
C108 C109 1.336(11) . ?
C108 H10I 0.9500 . ?
C109 C110 1.387(11) . ?
C109 H10J 0.9500 . ?
C110 C111 1.410(11) . ?
C110 H11B 0.9500 . ?
C111 C112 1.457(11) . ?
C112 C113 1.445(10) . ?
C113 C114 1.587(10) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C114 C115 1.505(11) . ?
C114 C121 1.565(10) . ?
C114 H11E 1.0000 . ?
C115 C116 1.358(11) . ?
C115 C120 1.409(11) . ?
C116 C117 1.403(12) . ?
C116 H11F 0.9500 . ?
C117 C118 1.370(12) . ?
C117 H11G 0.9500 . ?
C118 C119 1.366(11) . ?
C118 H11H 0.9500 . ?
C119 C120 1.358(11) . ?
C119 H11I 0.9500 . ?
C120 H12B 0.9500 . ?
C121 C122 1.505(10) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.419(10) . ?
C123 C124 1.412(11) . ?
C124 C125 1.342(11) . ?
C124 H12E 0.9500 . ?
C125 C126 1.418(12) . ?
C125 H12F 0.9500 . ?
C126 C127 1.390(11) . ?
C126 H12G 0.9500 . ?
C127 H12H 0.9500 . ?
C128 C129 1.527(11) . ?
C129 H12I 0.9800 . ?
C129 H12J 0.9800 . ?
C129 H12K 0.9800 . ?
C130 C131 1.508(12) . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C132 C133 1.527(11) . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C134 C135 1.504(11) . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C135 H13J 0.9800 . ?
C136 C137 1.494(11) . ?
C137 H13K 0.9800 . ?
C137 H13L 0.9800 . ?
C137 H13M 0.9800 . ?
C138 C139 1.519(12) . ?
C139 H13N 0.9800 . ?
C139 H13O 0.9800 . ?
C139 H13P 0.9800 . ?
C140 C141 1.545(13) . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C142 C143 1.511(11) . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C144 C145 1.537(11) . ?
C145 H14H 0.9800 . ?
C145 H14I 0.9800 . ?
C145 H14J 0.9800 . ?
C146 C147 1.514(12) . ?
C147 H14K 0.9800 . ?
C147 H14L 0.9800 . ?
C147 H14M 0.9800 . ?
C148 C149 1.531(11) . ?
C149 H14N 0.9800 . ?
C149 H14O 0.9800 . ?
C149 H14P 0.9800 . ?
C150 C30 1.481(13) . ?
C30 H15C 0.9800 . ?
C30 H15D 0.9800 . ?
C30 H15E 0.9800 . ?
C152 C153 1.321(10) . ?
C152 H15F 0.9500 . ?
C153 C154 1.367(11) . ?
C153 H15G 0.9500 . ?
C154 C155 1.401(11) . ?
C154 H15H 0.9500 . ?
C155 C156 1.338(10) . ?
C155 H15I 0.9500 . ?
C156 C157 1.426(11) . ?
C157 C158 1.478(10) . ?
C158 C159 1.540(9) . ?
C158 H15J 0.9900 . ?
C158 H15K 0.9900 . ?
C159 C160 1.524(10) . ?
C159 C166 1.537(9) . ?
C159 H15L 1.0000 . ?
C160 C165 1.382(11) . ?
C160 C161 1.389(10) . ?
C161 C162 1.379(11) . ?
C161 H16A 0.9500 . ?
C162 C163 1.378(11) . ?
C162 H16B 0.9500 . ?
C163 C164 1.371(11) . ?
C163 H16C 0.9500 . ?
C164 C165 1.417(11) . ?
C164 H16D 0.9500 . ?
C165 H16E 0.9500 . ?
C166 C167 1.495(9) . ?
C166 H16F 0.9900 . ?
C166 H16G 0.9900 . ?
C167 C168 1.431(9) . ?
C168 C169 1.394(10) . ?
C169 C170 1.36(1) . ?
C169 H16H 0.9500 . ?
C170 C171 1.388(11) . ?
C170 H17A 0.9500 . ?
C171 C172 1.410(11) . ?
C171 H17B 0.9500 . ?
C172 H17C 0.9500 . ?
C173 C174 1.438(11) . ?
C173 H17D 0.9500 . ?
C174 C175 1.325(11) . ?
C174 H17E 0.9500 . ?
C175 C176 1.369(12) . ?
C175 H17F 0.9500 . ?
C176 C177 1.391(11) . ?
C176 H17G 0.9500 . ?
C177 C178 1.429(11) . ?
C178 C179 1.495(10) . ?
C179 C180 1.538(10) . ?
C179 H17I 0.9900 . ?
C179 H17J 0.9900 . ?
C180 C187 1.501(10) . ?
C180 C181 1.516(11) . ?
C180 H18B 1.0000 . ?
C181 C186 1.386(11) . ?
C181 C182 1.420(11) . ?
C182 C183 1.391(11) . ?
C182 H18C 0.9500 . ?
C183 C184 1.388(12) . ?
C183 H18D 0.9500 . ?
C184 C185 1.359(12) . ?
C184 H18E 0.9500 . ?
C185 C186 1.362(11) . ?
C185 H18F 0.9500 . ?
C186 H18G 0.9500 . ?
C187 C188 1.497(10) . ?
C187 H18H 0.9900 . ?
C187 H18I 0.9900 . ?
C188 C189 1.478(11) . ?
C189 C190 1.368(11) . ?
C190 C191 1.384(12) . ?
C190 H19B 0.9500 . ?
C191 C192 1.403(11) . ?
C191 H19C 0.9500 . ?
C192 C193 1.370(11) . ?
C192 H19D 0.9500 . ?
C193 H19E 0.9500 . ?
C194 C195 1.371(10) . ?
C194 H19F 0.9500 . ?
C195 C196 1.348(11) . ?
C195 H19G 0.9500 . ?
C196 C197 1.387(11) . ?
C196 H19H 0.9500 . ?
C197 C198 1.405(11) . ?
C197 H19I 0.9500 . ?
C198 C199 1.478(11) . ?
C199 C200 1.521(11) . ?
C200 C201 1.50(1) . ?
C200 H20B 0.9900 . ?
C200 H20C 0.9900 . ?
C201 C208 1.543(10) . ?
C201 C202 1.547(11) . ?
C201 H20D 1.0000 . ?
C202 C207 1.383(11) . ?
C202 C203 1.394(12) . ?
C203 C204 1.410(13) . ?
C203 H20E 0.9500 . ?
C204 C205 1.284(12) . ?
C204 H20F 0.9500 . ?
C205 C206 1.354(12) . ?
C205 H20G 0.9500 . ?
C206 C207 1.394(12) . ?
C206 H20H 0.9500 . ?
C207 H20J 0.9500 . ?
C208 C209 1.461(10) . ?
C208 H20K 0.9900 . ?
C208 H20L 0.9900 . ?
C209 C210 1.474(11) . ?
C210 C211 1.394(11) . ?
C211 C212 1.370(11) . ?
C211 H21B 0.9500 . ?
C212 C213 1.352(12) . ?
C212 H21C 0.9500 . ?
C213 C214 1.393(12) . ?
C213 H21D 0.9500 . ?
C214 H21E 0.9500 . ?
C215 C216 1.351(11) . ?
C215 H21F 0.9500 . ?
C216 C217 1.382(11) . ?
C216 H21G 0.9500 . ?
C217 C218 1.369(11) . ?
C217 H21H 0.9500 . ?
C218 C219 1.38(1) . ?
C218 H21I 0.9500 . ?
C219 C220 1.459(11) . ?
C220 C221 1.468(10) . ?
C221 C222 1.549(10) . ?
C221 H22B 0.9900 . ?
C221 H22C 0.9900 . ?
C222 C223 1.511(11) . ?
C222 C229 1.511(10) . ?
C222 H22D 1.0000 . ?
C223 C224 1.341(11) . ?
C223 C228 1.391(11) . ?
C224 C225 1.446(12) . ?
C224 H22E 0.9500 . ?
C225 C226 1.395(13) . ?
C225 H22F 0.9500 . ?
C226 C227 1.379(16) . ?
C226 H22G 0.9500 . ?
C227 C228 1.459(16) . ?
C227 H22H 0.9500 . ?
C228 H22I 0.9500 . ?
C229 C230 1.529(10) . ?
C229 H22J 0.9900 . ?
C229 H22K 0.9900 . ?
C230 C231 1.484(10) . ?
C231 C232 1.36(1) . ?
C232 C233 1.413(11) . ?
C232 H23C 0.9500 . ?
C233 C234 1.393(11) . ?
C233 H23D 0.9500 . ?
C234 C235 1.384(11) . ?
C234 H23E 0.9500 . ?
C235 H23F 0.9500 . ?
C236 C237 1.390(14) . ?
C236 H23G 0.9500 . ?
C237 C238 1.343(14) . ?
C237 H23H 0.9500 . ?
C238 C239 1.433(14) . ?
C238 H23I 0.9500 . ?
C239 C240 1.365(12) . ?
C239 H23B 0.9500 . ?
C240 C241 1.427(11) . ?
C241 C242 1.474(11) . ?
C242 C243 1.536(11) . ?
C242 H24B 0.9900 . ?
C242 H24C 0.9900 . ?
C243 C250 1.502(10) . ?
C243 C244 1.516(11) . ?
C243 H24D 1.0000 . ?
C244 C245 1.381(11) . ?
C244 C249 1.389(12) . ?
C245 C246 1.430(13) . ?
C245 H24E 0.9500 . ?
C246 C247 1.358(13) . ?
C246 H24F 0.9500 . ?
C247 C248 1.331(13) . ?
C247 H24G 0.9500 . ?
C248 C249 1.500(13) . ?
C248 H24H 0.9500 . ?
C249 H24I 0.9500 . ?
C250 C251 1.506(11) . ?
C250 H25B 0.9900 . ?
C250 H25C 0.9900 . ?
C251 C252 1.396(10) . ?
C252 C253 1.455(10) . ?
C253 C254 1.378(11) . ?
C253 H25D 0.9500 . ?
C254 C255 1.294(12) . ?
C254 H25E 0.9500 . ?
C255 C256 1.425(11) . ?
C255 H25F 0.9500 . ?
C256 H25G 0.9500 . ?
C257 C258 1.40(2) . ?
C257 H25H 0.9500 . ?
C258 C259 1.44(2) . ?
C258 H25I 0.9500 . ?
C259 C260 1.395(18) . ?
C259 H25K 0.9500 . ?
C260 C261 1.445(15) . ?
C260 H26A 0.9500 . ?
C261 C262 1.406(12) . ?
C262 C263 1.524(11) . ?
C263 C264 1.518(11) . ?
C263 H26C 0.9900 . ?
C263 H26D 0.9900 . ?
C264 C265 1.488(10) . ?
C264 C271 1.578(10) . ?
C264 H26E 1.0000 . ?
C265 C266 1.3900 . ?
C265 C270 1.3900 . ?
C266 C267 1.3900 . ?
C266 H26F 0.9500 . ?
C267 C268 1.3900 . ?
C267 H26G 0.9500 . ?
C268 C269 1.3900 . ?
C268 H26H 0.9500 . ?
C269 C270 1.3900 . ?
C269 H26I 0.9500 . ?
C270 H27A 0.9500 . ?
C271 C272 1.499(10) . ?
C271 H27B 0.9900 . ?
C271 H27C 0.9900 . ?
C272 C273 1.459(11) . ?
C273 C274 1.387(12) . ?
C274 C275 1.443(13) . ?
C274 H27D 0.9500 . ?
C275 C276 1.352(13) . ?
C275 H27E 0.9500 . ?
C276 C277 1.349(12) . ?
C276 H27F 0.9500 . ?
C277 H27G 0.9500 . ?
C278 C279 1.533(12) . ?
C279 H27H 0.9800 . ?
C279 H27I 0.9800 . ?
C279 H27J 0.9800 . ?
C280 C281 1.485(11) . ?
C281 H28C 0.9800 . ?
C281 H28D 0.9800 . ?
C281 H28E 0.9800 . ?
C282 C283 1.566(12) . ?
C283 H28F 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C284 C285 1.521(11) . ?
C285 H28I 0.9800 . ?
C285 H28J 0.9800 . ?
C285 H28K 0.9800 . ?
C286 C287 1.580(12) . ?
C287 H28L 0.9800 . ?
C287 H28M 0.9800 . ?
C287 H28N 0.9800 . ?
C288 C289 1.492(12) . ?
C289 H28O 0.9800 . ?
C289 H28P 0.9800 . ?
C289 H28Q 0.9800 . ?
C290 C291 1.578(14) . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
C291 H29D 0.9800 . ?
C292 C293 1.512(11) . ?
C293 H29E 0.9800 . ?
C293 H29F 0.9800 . ?
C293 H29G 0.9800 . ?
C294 C295 1.506(11) . ?
C295 H29H 0.9800 . ?
C295 H29I 0.9800 . ?
C295 H29J 0.9800 . ?
C296 C297 1.501(12) . ?
C297 H29K 0.9800 . ?
C297 H29L 0.9800 . ?
C297 H29M 0.9800 . ?
C298 C299 1.536(10) . ?
C299 H29N 0.9800 . ?
C299 H29O 0.9800 . ?
C299 H29P 0.9800 . ?
C300 C151 1.532(11) . ?
C151 H30A 0.9800 . ?
C151 H30B 0.9800 . ?
C151 H30C 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
O37 Mn1 O13 95.4(2) . . ?
O37 Mn1 N19 91.3(3) . . ?
O13 Mn1 N19 172.4(3) . . ?
O37 Mn1 N20 169.0(3) . . ?
O13 Mn1 N20 95.6(3) . . ?
N19 Mn1 N20 77.9(3) . . ?
O37 Mn1 O1 88.2(2) . . ?
O13 Mn1 O1 94.5(2) . . ?
N19 Mn1 O1 89.5(2) . . ?
N20 Mn1 O1 89.4(2) . . ?
O37 Mn1 O15 88.8(2) . . ?
O13 Mn1 O15 88.3(2) . . ?
N19 Mn1 O15 88.1(2) . . ?
N20 Mn1 O15 93.0(2) . . ?
O1 Mn1 O15 176.1(2) . . ?
O37 Mn1 Mn3 32.18(16) . . ?
O13 Mn1 Mn3 121.90(18) . . ?
N19 Mn1 Mn3 63.3(2) . . ?
N20 Mn1 Mn3 138.8(2) . . ?
O1 Mn1 Mn3 102.82(15) . . ?
O15 Mn1 Mn3 73.40(16) . . ?
O37 Mn1 Mn2 30.44(16) . . ?
O13 Mn1 Mn2 81.60(18) . . ?
N19 Mn1 Mn2 106.0(2) . . ?
N20 Mn1 Mn2 151.36(19) . . ?
O1 Mn1 Mn2 62.58(15) . . ?
O15 Mn1 Mn2 115.32(16) . . ?
Mn3 Mn1 Mn2 60.06(4) . . ?
O37 Mn2 O17 96.3(2) . . ?
O37 Mn2 N2 168.9(2) . . ?
O17 Mn2 N2 94.6(3) . . ?
O37 Mn2 N1 91.0(3) . . ?
O17 Mn2 N1 171.4(3) . . ?
N2 Mn2 N1 78.3(3) . . ?
O37 Mn2 O11 88.9(2) . . ?
O17 Mn2 O11 92.2(2) . . ?
N2 Mn2 O11 88.6(2) . . ?
N1 Mn2 O11 92.6(2) . . ?
O37 Mn2 O14 86.5(2) . . ?
O17 Mn2 O14 90.2(2) . . ?
N2 Mn2 O14 95.5(2) . . ?
N1 Mn2 O14 85.6(2) . . ?
O11 Mn2 O14 175.0(2) . . ?
O37 Mn2 Mn3 30.96(16) . . ?
O17 Mn2 Mn3 82.08(18) . . ?
N2 Mn2 Mn3 150.34(19) . . ?
N1 Mn2 Mn3 106.5(2) . . ?
O11 Mn2 Mn3 62.20(17) . . ?
O14 Mn2 Mn3 113.91(16) . . ?
O37 Mn2 Mn1 31.28(15) . . ?
O17 Mn2 Mn1 122.49(18) . . ?
N2 Mn2 Mn1 139.78(19) . . ?
N1 Mn2 Mn1 63.2(2) . . ?
O11 Mn2 Mn1 103.44(17) . . ?
O14 Mn2 Mn1 71.59(15) . . ?
Mn3 Mn2 Mn1 59.54(4) . . ?
O37 Mn3 O16 97.3(3) . . ?
O37 Mn3 N22 169.7(3) . . ?
O16 Mn3 N22 92.4(3) . . ?
O37 Mn3 N21 91.1(3) . . ?
O16 Mn3 N21 170.8(3) . . ?
N22 Mn3 N21 79.5(3) . . ?
O37 Mn3 O10 88.8(2) . . ?
O16 Mn3 O10 95.2(2) . . ?
N22 Mn3 O10 86.7(2) . . ?
N21 Mn3 O10 88.8(2) . . ?
O37 Mn3 O18 86.8(2) . . ?
O16 Mn3 O18 92.0(2) . . ?
N22 Mn3 O18 96.6(2) . . ?
N21 Mn3 O18 84.7(2) . . ?
O10 Mn3 O18 172.0(2) . . ?
O37 Mn3 Mn1 32.54(16) . . ?
O16 Mn3 Mn1 81.17(18) . . ?
N22 Mn3 Mn1 147.5(2) . . ?
N21 Mn3 Mn1 108.0(2) . . ?
O10 Mn3 Mn1 62.48(16) . . ?
O18 Mn3 Mn1 115.38(16) . . ?
O37 Mn3 Mn2 30.45(17) . . ?
O16 Mn3 Mn2 123.2(2) . . ?
N22 Mn3 Mn2 142.2(2) . . ?
N21 Mn3 Mn2 63.9(2) . . ?
O10 Mn3 Mn2 101.00(15) . . ?
O18 Mn3 Mn2 72.00(15) . . ?
Mn1 Mn3 Mn2 60.40(4) . . ?
O38 Mn4 O19 96.7(2) . . ?
O38 Mn4 N17 92.7(3) . . ?
O19 Mn4 N17 169.9(3) . . ?
O38 Mn4 N18 171.5(3) . . ?
O19 Mn4 N18 91.6(3) . . ?
N17 Mn4 N18 78.9(3) . . ?
O38 Mn4 O12 88.2(2) . . ?
O19 Mn4 O12 95.6(2) . . ?
N17 Mn4 O12 88.2(3) . . ?
N18 Mn4 O12 92.8(2) . . ?
O38 Mn4 O23 88.3(2) . . ?
O19 Mn4 O23 93.4(2) . . ?
N17 Mn4 O23 83.3(2) . . ?
N18 Mn4 O23 89.5(2) . . ?
O12 Mn4 O23 170.7(2) . . ?
O38 Mn4 Mn6 31.52(16) . . ?
O19 Mn4 Mn6 80.62(16) . . ?
N17 Mn4 Mn6 109.4(2) . . ?
N18 Mn4 Mn6 153.5(2) . . ?
O12 Mn4 Mn6 63.20(15) . . ?
O23 Mn4 Mn6 116.05(14) . . ?
O38 Mn4 Mn5 31.98(17) . . ?
O19 Mn4 Mn5 124.48(15) . . ?
N17 Mn4 Mn5 63.64(19) . . ?
N18 Mn4 Mn5 139.7(2) . . ?
O12 Mn4 Mn5 99.87(14) . . ?
O23 Mn4 Mn5 72.82(15) . . ?
Mn6 Mn4 Mn5 60.74(4) . . ?
O38 Mn5 O24 96.5(2) . . ?
O38 Mn5 N15 92.3(3) . . ?
O24 Mn5 N15 170.1(3) . . ?
O38 Mn5 N16 170.1(3) . . ?
O24 Mn5 N16 93.4(3) . . ?
N15 Mn5 N16 77.8(3) . . ?
O38 Mn5 O9 89.1(2) . . ?
O24 Mn5 O9 91.7(2) . . ?
N15 Mn5 O9 93.1(2) . . ?
N16 Mn5 O9 91.1(2) . . ?
O38 Mn5 O21 85.6(2) . . ?
O24 Mn5 O21 92.7(2) . . ?
N15 Mn5 O21 83.3(2) . . ?
N16 Mn5 O21 93.5(2) . . ?
O9 Mn5 O21 173.4(2) . . ?
O38 Mn5 Mn4 31.51(15) . . ?
O24 Mn5 Mn4 81.06(17) . . ?
N15 Mn5 Mn4 108.8(2) . . ?
N16 Mn5 Mn4 152.51(18) . . ?
O9 Mn5 Mn4 62.37(15) . . ?
O21 Mn5 Mn4 113.59(16) . . ?
O38 Mn5 Mn6 30.64(15) . . ?
O24 Mn5 Mn6 122.8(2) . . ?
N15 Mn5 Mn6 64.4(2) . . ?
N16 Mn5 Mn6 140.2(2) . . ?
O9 Mn5 Mn6 102.45(15) . . ?
O21 Mn5 Mn6 71.01(15) . . ?
Mn4 Mn5 Mn6 59.38(4) . . ?
O38 Mn6 O22 96.5(2) . . ?
O38 Mn6 N23 91.1(3) . . ?
O22 Mn6 N23 172.3(3) . . ?
O38 Mn6 N24 169.3(2) . . ?
O22 Mn6 N24 94.2(3) . . ?
N23 Mn6 N24 78.2(3) . . ?
O38 Mn6 O20 89.9(2) . . ?
O22 Mn6 O20 93.3(2) . . ?
N23 Mn6 O20 85.2(2) . . ?
N24 Mn6 O20 89.8(2) . . ?
O38 Mn6 O8 89.0(2) . . ?
O22 Mn6 O8 90.7(2) . . ?
N23 Mn6 O8 90.9(2) . . ?
N24 Mn6 O8 90.5(2) . . ?
O20 Mn6 O8 175.94(19) . . ?
O38 Mn6 Mn4 31.56(14) . . ?
O22 Mn6 Mn4 122.88(18) . . ?
N23 Mn6 Mn4 63.9(2) . . ?
N24 Mn6 Mn4 139.05(18) . . ?
O20 Mn6 Mn4 72.79(15) . . ?
O8 Mn6 Mn4 104.46(15) . . ?
O38 Mn6 Mn5 31.13(15) . . ?
O22 Mn6 Mn5 82.52(18) . . ?
N23 Mn6 Mn5 104.9(2) . . ?
N24 Mn6 Mn5 151.71(19) . . ?
O20 Mn6 Mn5 118.37(16) . . ?
O8 Mn6 Mn5 61.56(16) . . ?
Mn4 Mn6 Mn5 59.88(4) . . ?
O39 Mn7 O27 96.9(2) . . ?
O39 Mn7 N14 169.5(3) . . ?
O27 Mn7 N14 93.6(3) . . ?
O39 Mn7 N13 91.6(3) . . ?
O27 Mn7 N13 169.2(3) . . ?
N14 Mn7 N13 78.0(3) . . ?
O39 Mn7 O5 87.8(2) . . ?
O27 Mn7 O5 92.8(2) . . ?
N14 Mn7 O5 91.5(3) . . ?
N13 Mn7 O5 94.2(3) . . ?
O39 Mn7 O25 88.2(2) . . ?
O27 Mn7 O25 89.6(3) . . ?
N14 Mn7 O25 92.1(3) . . ?
N13 Mn7 O25 84.0(3) . . ?
O5 Mn7 O25 175.5(2) . . ?
O39 Mn7 Mn8 31.70(16) . . ?
O27 Mn7 Mn8 122.70(19) . . ?
N14 Mn7 Mn8 139.3(2) . . ?
N13 Mn7 Mn8 63.4(2) . . ?
O5 Mn7 Mn8 103.38(16) . . ?
O25 Mn7 Mn8 72.14(18) . . ?
O39 Mn7 Mn9 30.82(17) . . ?
O27 Mn7 Mn9 82.28(19) . . ?
N14 Mn7 Mn9 152.4(3) . . ?
N13 Mn7 Mn9 108.3(2) . . ?
O5 Mn7 Mn9 61.64(16) . . ?
O25 Mn7 Mn9 115.04(17) . . ?
Mn8 Mn7 Mn9 60.25(5) . . ?
O39 Mn8 O26 97.5(3) . . ?
O39 Mn8 N11 90.0(3) . . ?
O26 Mn8 N11 171.9(3) . . ?
O39 Mn8 N12 168.5(3) . . ?
O26 Mn8 N12 93.8(3) . . ?
N11 Mn8 N12 78.8(3) . . ?
O39 Mn8 O7 89.7(2) . . ?
O26 Mn8 O7 94.8(2) . . ?
N11 Mn8 O7 88.3(2) . . ?
N12 Mn8 O7 87.6(2) . . ?
O39 Mn8 O29 88.1(2) . . ?
O26 Mn8 O29 91.5(2) . . ?
N11 Mn8 O29 85.7(2) . . ?
N12 Mn8 O29 93.3(2) . . ?
O7 Mn8 O29 173.6(2) . . ?
O39 Mn8 Mn7 31.99(16) . . ?
O26 Mn8 Mn7 82.8(2) . . ?
N11 Mn8 Mn7 105.2(2) . . ?
N12 Mn8 Mn7 149.7(2) . . ?
O7 Mn8 Mn7 62.87(16) . . ?
O29 Mn8 Mn7 116.77(16) . . ?
O39 Mn8 Mn9 30.59(17) . . ?
O26 Mn8 Mn9 122.25(19) . . ?
N11 Mn8 Mn9 64.0(2) . . ?
N12 Mn8 Mn9 140.3(2) . . ?
O7 Mn8 Mn9 103.90(16) . . ?
O29 Mn8 Mn9 71.47(16) . . ?
Mn7 Mn8 Mn9 60.26(5) . . ?
O39 Mn9 O30 97.7(2) . . ?
O39 Mn9 N9 92.0(3) . . ?
O30 Mn9 N9 169.7(3) . . ?
O39 Mn9 N10 170.6(3) . . ?
O30 Mn9 N10 91.6(3) . . ?
N9 Mn9 N10 78.7(3) . . ?
O39 Mn9 O6 87.8(2) . . ?
O30 Mn9 O6 92.9(2) . . ?
N9 Mn9 O6 90.7(2) . . ?
N10 Mn9 O6 90.6(2) . . ?
O39 Mn9 O28 86.8(2) . . ?
O30 Mn9 O28 91.4(2) . . ?
N9 Mn9 O28 85.8(2) . . ?
N10 Mn9 O28 94.1(2) . . ?
O6 Mn9 O28 173.5(2) . . ?
O39 Mn9 Mn8 30.67(16) . . ?
O30 Mn9 Mn8 81.67(18) . . ?
N9 Mn9 Mn8 108.5(2) . . ?
N10 Mn9 Mn8 151.98(19) . . ?
O6 Mn9 Mn8 62.81(17) . . ?
O28 Mn9 Mn8 113.17(17) . . ?
O39 Mn9 Mn7 31.17(16) . . ?
O30 Mn9 Mn7 124.35(19) . . ?
N9 Mn9 Mn7 64.1(2) . . ?
N10 Mn9 Mn7 140.8(2) . . ?
O6 Mn9 Mn7 101.25(15) . . ?
O28 Mn9 Mn7 72.30(16) . . ?
Mn8 Mn9 Mn7 59.49(5) . . ?
O40 Mn10 O35 97.6(2) . . ?
O40 Mn10 N7 91.0(3) . . ?
O35 Mn10 N7 168.7(3) . . ?
O40 Mn10 N8 169.5(3) . . ?
O35 Mn10 N8 92.9(3) . . ?
N7 Mn10 N8 78.6(3) . . ?
O40 Mn10 O3 86.7(2) . . ?
O35 Mn10 O3 96.0(3) . . ?
N7 Mn10 O3 91.9(3) . . ?
N8 Mn10 O3 92.1(3) . . ?
O40 Mn10 O31 86.8(2) . . ?
O35 Mn10 O31 88.4(2) . . ?
N7 Mn10 O31 84.7(2) . . ?
N8 Mn10 O31 93.6(2) . . ?
O3 Mn10 O31 172.6(2) . . ?
O40 Mn10 Mn11 30.47(17) . . ?
O35 Mn10 Mn11 122.34(17) . . ?
N7 Mn10 Mn11 63.75(19) . . ?
N8 Mn10 Mn11 140.4(2) . . ?
O3 Mn10 Mn11 100.54(16) . . ?
O31 Mn10 Mn11 72.02(14) . . ?
O40 Mn10 Mn12 31.93(16) . . ?
O35 Mn10 Mn12 81.1(2) . . ?
N7 Mn10 Mn12 109.9(2) . . ?
N8 Mn10 Mn12 152.0(2) . . ?
O3 Mn10 Mn12 61.62(15) . . ?
O31 Mn10 Mn12 113.41(15) . . ?
Mn11 Mn10 Mn12 60.57(4) . . ?
O40 Mn11 O32 97.2(2) . . ?
O40 Mn11 N3 91.0(3) . . ?
O32 Mn11 N3 167.7(2) . . ?
O40 Mn11 N4 170.3(3) . . ?
O32 Mn11 N4 92.3(3) . . ?
N3 Mn11 N4 79.9(3) . . ?
O40 Mn11 O4 88.8(2) . . ?
O32 Mn11 O4 94.3(2) . . ?
N3 Mn11 O4 95.0(2) . . ?
N4 Mn11 O4 88.8(2) . . ?
O40 Mn11 O33 87.9(2) . . ?
O32 Mn11 O33 91.0(2) . . ?
N3 Mn11 O33 80.2(2) . . ?
N4 Mn11 O33 93.6(2) . . ?
O4 Mn11 O33 174.1(2) . . ?
O40 Mn11 Mn10 31.00(16) . . ?
O32 Mn11 Mn10 83.02(16) . . ?
N3 Mn11 Mn10 108.4(2) . . ?
N4 Mn11 Mn10 150.50(17) . . ?
O4 Mn11 Mn10 62.65(16) . . ?
O33 Mn11 Mn10 115.54(16) . . ?
O40 Mn11 Mn12 30.81(17) . . ?
O32 Mn11 Mn12 121.20(18) . . ?
N3 Mn11 Mn12 63.8(2) . . ?
N4 Mn11 Mn12 141.9(2) . . ?
O4 Mn11 Mn12 104.74(17) . . ?
O33 Mn11 Mn12 70.17(15) . . ?
Mn10 Mn11 Mn12 59.90(4) . . ?
O40 Mn12 O34 98.9(2) . . ?
O40 Mn12 N6 169.4(3) . . ?
O34 Mn12 N6 91.0(3) . . ?
O40 Mn12 N5 90.8(3) . . ?
O34 Mn12 N5 170.1(3) . . ?
N6 Mn12 N5 79.5(3) . . ?
O40 Mn12 O2 87.6(2) . . ?
O34 Mn12 O2 91.3(2) . . ?
N6 Mn12 O2 88.2(3) . . ?
N5 Mn12 O2 91.1(3) . . ?
O40 Mn12 O36 89.8(2) . . ?
O34 Mn12 O36 90.8(2) . . ?
N6 Mn12 O36 94.1(3) . . ?
N5 Mn12 O36 87.2(3) . . ?
O2 Mn12 O36 176.9(2) . . ?
O40 Mn12 Mn10 31.48(14) . . ?
O34 Mn12 Mn10 123.70(19) . . ?
N6 Mn12 Mn10 141.8(2) . . ?
N5 Mn12 Mn10 64.7(2) . . ?
O2 Mn12 Mn10 104.81(16) . . ?
O36 Mn12 Mn10 72.11(17) . . ?
O40 Mn12 Mn11 29.87(15) . . ?
O34 Mn12 Mn11 84.22(18) . . ?
N6 Mn12 Mn11 149.6(3) . . ?
N5 Mn12 Mn11 105.3(2) . . ?
O2 Mn12 Mn11 61.96(17) . . ?
O36 Mn12 Mn11 115.96(19) . . ?
Mn10 Mn12 Mn11 59.53(4) . . ?
O78 Mn13 O76 96.1(2) . . ?
O78 Mn13 N28 169.5(2) . . ?
O76 Mn13 N28 94.3(2) . . ?
O78 Mn13 N27 90.9(2) . . ?
O76 Mn13 N27 173.0(3) . . ?
N28 Mn13 N27 78.7(3) . . ?
O78 Mn13 O42 89.3(2) . . ?
O76 Mn13 O42 89.9(2) . . ?
N28 Mn13 O42 89.5(2) . . ?
N27 Mn13 O42 90.3(2) . . ?
O78 Mn13 O56 90.1(2) . . ?
O76 Mn13 O56 94.3(2) . . ?
N28 Mn13 O56 90.3(2) . . ?
N27 Mn13 O56 85.6(2) . . ?
O42 Mn13 O56 175.8(2) . . ?
O78 Mn13 Mn15 31.45(14) . . ?
O76 Mn13 Mn15 122.74(17) . . ?
N28 Mn13 Mn15 139.68(17) . . ?
N27 Mn13 Mn15 63.9(2) . . ?
O42 Mn13 Mn15 104.50(14) . . ?
O56 Mn13 Mn15 73.11(14) . . ?
O78 Mn13 Mn14 31.09(16) . . ?
O76 Mn13 Mn14 80.70(17) . . ?
N28 Mn13 Mn14 151.47(19) . . ?
N27 Mn13 Mn14 105.6(2) . . ?
O42 Mn13 Mn14 62.58(15) . . ?
O56 Mn13 Mn14 117.98(15) . . ?
Mn15 Mn13 Mn14 60.06(4) . . ?
O78 Mn14 O53 97.8(2) . . ?
O78 Mn14 N44 91.2(3) . . ?
O53 Mn14 N44 170.8(3) . . ?
O78 Mn14 N43 170.1(3) . . ?
O53 Mn14 N43 92.0(3) . . ?
N44 Mn14 N43 79.0(3) . . ?
O78 Mn14 O41 87.9(2) . . ?
O53 Mn14 O41 91.5(2) . . ?
N44 Mn14 O41 90.8(2) . . ?
N43 Mn14 O41 91.4(3) . . ?
O78 Mn14 O75 86.9(2) . . ?
O53 Mn14 O75 93.8(2) . . ?
N44 Mn14 O75 84.8(2) . . ?
N43 Mn14 O75 92.9(3) . . ?
O41 Mn14 O75 173.1(2) . . ?
O78 Mn14 Mn15 30.94(15) . . ?
O53 Mn14 Mn15 80.96(16) . . ?
N44 Mn14 Mn15 108.0(2) . . ?
N43 Mn14 Mn15 152.8(2) . . ?
O41 Mn14 Mn15 62.73(16) . . ?
O75 Mn14 Mn15 113.72(18) . . ?
O78 Mn14 Mn13 31.32(15) . . ?
O53 Mn14 Mn13 125.3(2) . . ?
N44 Mn14 Mn13 62.9(2) . . ?
N43 Mn14 Mn13 139.8(2) . . ?
O41 Mn14 Mn13 100.91(15) . . ?
O75 Mn14 Mn13 72.38(16) . . ?
Mn15 Mn14 Mn13 59.72(4) . . ?
O78 Mn15 O55 96.9(2) . . ?
O78 Mn15 N31 169.2(3) . . ?
O55 Mn15 N31 93.1(3) . . ?
O78 Mn15 N32 90.3(3) . . ?
O55 Mn15 N32 172.2(2) . . ?
N31 Mn15 N32 79.5(3) . . ?
O78 Mn15 O43 88.3(2) . . ?
O55 Mn15 O43 94.2(2) . . ?
N31 Mn15 O43 95.0(2) . . ?
N32 Mn15 O43 88.9(2) . . ?
O78 Mn15 O54 88.8(2) . . ?
O55 Mn15 O54 92.3(2) . . ?
N31 Mn15 O54 86.9(2) . . ?
N32 Mn15 O54 84.9(3) . . ?
O43 Mn15 O54 173.1(2) . . ?
O78 Mn15 Mn13 31.74(16) . . ?
O55 Mn15 Mn13 80.83(16) . . ?
N31 Mn15 Mn13 155.88(19) . . ?
N32 Mn15 Mn13 106.93(19) . . ?
O43 Mn15 Mn13 62.53(14) . . ?
O54 Mn15 Mn13 116.55(14) . . ?
O78 Mn15 Mn14 30.99(16) . . ?
O55 Mn15 Mn14 123.40(15) . . ?
N31 Mn15 Mn14 138.3(2) . . ?
N32 Mn15 Mn14 62.72(19) . . ?
O43 Mn15 Mn14 101.01(14) . . ?
O54 Mn15 Mn14 73.47(15) . . ?
Mn13 Mn15 Mn14 60.22(4) . . ?
O77 Mn16 O57 96.2(3) . . ?
O77 Mn16 N25 93.3(3) . . ?
O57 Mn16 N25 169.7(3) . . ?
O77 Mn16 N26 171.3(3) . . ?
O57 Mn16 N26 92.5(3) . . ?
N25 Mn16 N26 78.1(3) . . ?
O77 Mn16 O45 89.1(2) . . ?
O57 Mn16 O45 94.4(2) . . ?
N25 Mn16 O45 89.6(2) . . ?
N26 Mn16 O45 89.5(2) . . ?
O77 Mn16 O59 86.3(2) . . ?
O57 Mn16 O59 92.8(2) . . ?
N25 Mn16 O59 83.9(2) . . ?
N26 Mn16 O59 94.0(2) . . ?
O45 Mn16 O59 171.8(2) . . ?
O77 Mn16 Mn18 31.40(16) . . ?
O57 Mn16 Mn18 123.2(2) . . ?
N25 Mn16 Mn18 64.9(2) . . ?
N26 Mn16 Mn18 141.0(2) . . ?
O45 Mn16 Mn18 101.54(16) . . ?
O59 Mn16 Mn18 71.22(16) . . ?
O77 Mn16 Mn17 31.63(16) . . ?
O57 Mn16 Mn17 81.09(19) . . ?
N25 Mn16 Mn17 109.1(2) . . ?
N26 Mn16 Mn17 150.86(19) . . ?
O45 Mn16 Mn17 62.96(17) . . ?
O59 Mn16 Mn17 114.60(17) . . ?
Mn18 Mn16 Mn17 60.12(4) . . ?
O77 Mn17 O62 96.7(3) . . ?
O77 Mn17 N29 90.6(3) . . ?
O62 Mn17 N29 172.5(3) . . ?
O77 Mn17 N30 168.8(3) . . ?
O62 Mn17 N30 94.5(3) . . ?
N29 Mn17 N30 78.2(3) . . ?
O77 Mn17 O46 88.7(2) . . ?
O62 Mn17 O46 94.4(2) . . ?
N29 Mn17 O46 87.6(2) . . ?
N30 Mn17 O46 90.1(2) . . ?
O77 Mn17 O58 88.4(2) . . ?
O62 Mn17 O58 91.2(2) . . ?
N29 Mn17 O58 87.2(2) . . ?
N30 Mn17 O58 91.7(2) . . ?
O46 Mn17 O58 174.0(2) . . ?
O77 Mn17 Mn16 31.27(18) . . ?
O62 Mn17 Mn16 123.03(18) . . ?
N29 Mn17 Mn16 63.4(2) . . ?
N30 Mn17 Mn16 138.9(2) . . ?
O46 Mn17 Mn16 102.01(16) . . ?
O58 Mn17 Mn16 72.96(15) . . ?
O77 Mn17 Mn18 31.39(17) . . ?
O62 Mn17 Mn18 82.37(19) . . ?
N29 Mn17 Mn18 104.9(2) . . ?
N30 Mn17 Mn18 151.64(18) . . ?
O46 Mn17 Mn18 62.27(16) . . ?
O58 Mn17 Mn18 116.42(16) . . ?
Mn16 Mn17 Mn18 59.79(4) . . ?
O77 Mn18 O60 95.8(2) . . ?
O77 Mn18 N34 168.1(2) . . ?
O60 Mn18 N34 94.9(3) . . ?
O77 Mn18 N33 91.6(3) . . ?
O60 Mn18 N33 171.8(3) . . ?
N34 Mn18 N33 78.1(3) . . ?
O77 Mn18 O44 88.5(2) . . ?
O60 Mn18 O44 93.1(2) . . ?
N34 Mn18 O44 85.7(3) . . ?
N33 Mn18 O44 90.6(2) . . ?
O77 Mn18 O61 87.8(3) . . ?
O60 Mn18 O61 91.2(2) . . ?
N34 Mn18 O61 97.1(3) . . ?
N33 Mn18 O61 85.5(2) . . ?
O44 Mn18 O61 174.6(2) . . ?
O77 Mn18 Mn16 31.33(18) . . ?
O60 Mn18 Mn16 82.25(19) . . ?
N34 Mn18 Mn16 146.6(2) . . ?
N33 Mn18 Mn16 105.9(2) . . ?
O44 Mn18 Mn16 61.36(17) . . ?
O61 Mn18 Mn16 116.14(17) . . ?
O77 Mn18 Mn17 31.67(17) . . ?
O60 Mn18 Mn17 122.14(18) . . ?
N34 Mn18 Mn17 140.74(19) . . ?
N33 Mn18 Mn17 63.9(2) . . ?
O44 Mn18 Mn17 103.25(17) . . ?
O61 Mn18 Mn17 71.68(18) . . ?
Mn16 Mn18 Mn17 60.10(4) . . ?
O80 Mn19 O63 96.7(2) . . ?
O80 Mn19 N42 170.2(3) . . ?
O63 Mn19 N42 93.2(3) . . ?
O80 Mn19 N41 92.4(3) . . ?
O63 Mn19 N41 170.2(3) . . ?
N42 Mn19 N41 77.9(3) . . ?
O80 Mn19 O51 88.4(2) . . ?
O63 Mn19 O51 91.1(2) . . ?
N42 Mn19 O51 91.2(3) . . ?
N41 Mn19 O51 93.1(2) . . ?
O80 Mn19 O65 87.0(3) . . ?
O63 Mn19 O65 88.2(2) . . ?
N42 Mn19 O65 93.5(3) . . ?
N41 Mn19 O65 88.4(3) . . ?
O51 Mn19 O65 175.3(2) . . ?
O80 Mn19 Mn20 31.64(16) . . ?
O63 Mn19 Mn20 123.10(18) . . ?
N42 Mn19 Mn20 139.7(3) . . ?
N41 Mn19 Mn20 64.4(2) . . ?
O51 Mn19 Mn20 103.77(16) . . ?
O65 Mn19 Mn20 72.8(2) . . ?
O80 Mn19 Mn21 30.72(16) . . ?
O63 Mn19 Mn21 81.71(17) . . ?
N42 Mn19 Mn21 152.5(3) . . ?
N41 Mn19 Mn21 108.1(2) . . ?
O51 Mn19 Mn21 62.13(15) . . ?
O65 Mn19 Mn21 113.14(19) . . ?
Mn20 Mn19 Mn21 59.94(4) . . ?
O80 Mn20 O66 95.8(3) . . ?
O80 Mn20 N40 89.6(3) . . ?
O66 Mn20 N40 172.6(3) . . ?
O80 Mn20 N39 167.6(3) . . ?
O66 Mn20 N39 95.8(3) . . ?
N40 Mn20 N39 79.2(3) . . ?
O80 Mn20 O50 88.6(2) . . ?
O66 Mn20 O50 96.6(2) . . ?
N40 Mn20 O50 88.6(2) . . ?
N39 Mn20 O50 85.8(3) . . ?
O80 Mn20 O67 88.8(2) . . ?
O66 Mn20 O67 88.8(2) . . ?
N40 Mn20 O67 86.3(2) . . ?
N39 Mn20 O67 95.7(3) . . ?
O50 Mn20 O67 174.3(2) . . ?
O80 Mn20 Mn19 31.14(16) . . ?
O66 Mn20 Mn19 82.5(2) . . ?
N40 Mn20 Mn19 104.6(2) . . ?
N39 Mn20 Mn19 147.7(2) . . ?
O50 Mn20 Mn19 62.51(17) . . ?
O67 Mn20 Mn19 116.42(17) . . ?
O80 Mn20 Mn21 31.45(16) . . ?
O66 Mn20 Mn21 120.7(2) . . ?
N40 Mn20 Mn21 62.8(2) . . ?
N39 Mn20 Mn21 140.4(3) . . ?
O50 Mn20 Mn21 103.35(17) . . ?
O67 Mn20 Mn21 72.00(17) . . ?
Mn19 Mn20 Mn21 60.25(4) . . ?
O80 Mn21 O68 97.6(2) . . ?
O80 Mn21 N46 170.1(3) . . ?
O68 Mn21 N46 92.1(3) . . ?
O80 Mn21 N45 91.5(3) . . ?
O68 Mn21 N45 169.9(3) . . ?
N46 Mn21 N45 79.0(3) . . ?
O80 Mn21 O52 88.5(2) . . ?
O68 Mn21 O52 94.4(2) . . ?
N46 Mn21 O52 88.7(2) . . ?
N45 Mn21 O52 90.0(2) . . ?
O80 Mn21 O64 87.6(2) . . ?
O68 Mn21 O64 92.9(2) . . ?
N46 Mn21 O64 94.0(2) . . ?
N45 Mn21 O64 83.2(2) . . ?
O52 Mn21 O64 172.1(2) . . ?
O80 Mn21 Mn20 31.71(17) . . ?
O68 Mn21 Mn20 81.75(18) . . ?
N46 Mn21 Mn20 149.9(2) . . ?
N45 Mn21 Mn20 108.3(2) . . ?
O52 Mn21 Mn20 62.69(16) . . ?
O64 Mn21 Mn20 115.64(15) . . ?
O80 Mn21 Mn19 30.50(17) . . ?
O68 Mn21 Mn19 123.24(18) . . ?
N46 Mn21 Mn19 141.7(2) . . ?
N45 Mn21 Mn19 64.3(2) . . ?
O52 Mn21 Mn19 101.56(15) . . ?
O64 Mn21 Mn19 71.85(14) . . ?
Mn20 Mn21 Mn19 59.81(4) . . ?
O79 Mn22 O71 96.5(2) . . ?
O79 Mn22 N37 91.8(2) . . ?
O71 Mn22 N37 170.3(3) . . ?
O79 Mn22 N38 169.5(3) . . ?
O71 Mn22 N38 93.6(3) . . ?
N37 Mn22 N38 77.9(3) . . ?
O79 Mn22 O48 87.1(2) . . ?
O71 Mn22 O48 94.8(2) . . ?
N37 Mn22 O48 90.7(2) . . ?
N38 Mn22 O48 94.6(2) . . ?
O79 Mn22 O70 86.7(2) . . ?
O71 Mn22 O70 89.5(2) . . ?
N37 Mn22 O70 85.9(2) . . ?
N38 Mn22 O70 90.8(2) . . ?
O48 Mn22 O70 172.8(2) . . ?
O79 Mn22 Mn24 31.64(16) . . ?
O71 Mn22 Mn24 123.37(15) . . ?
N37 Mn22 Mn24 63.18(18) . . ?
N38 Mn22 Mn24 138.2(2) . . ?
O48 Mn22 Mn24 100.29(14) . . ?
O70 Mn22 Mn24 72.50(14) . . ?
O79 Mn22 Mn23 31.05(16) . . ?
O71 Mn22 Mn23 81.08(16) . . ?
N37 Mn22 Mn23 108.57(19) . . ?
N38 Mn22 Mn23 155.12(19) . . ?
O48 Mn22 Mn23 61.90(14) . . ?
O70 Mn22 Mn23 113.28(14) . . ?
Mn24 Mn22 Mn23 60.18(4) . . ?
O79 Mn23 O73 97.7(2) . . ?
O79 Mn23 N47 90.2(2) . . ?
O73 Mn23 N47 171.7(3) . . ?
O79 Mn23 N48 168.8(2) . . ?
O73 Mn23 N48 92.8(2) . . ?
N47 Mn23 N48 79.6(3) . . ?
O79 Mn23 O47 89.1(2) . . ?
O73 Mn23 O47 91.6(2) . . ?
N47 Mn23 O47 91.3(2) . . ?
N48 Mn23 O47 86.5(3) . . ?
O79 Mn23 O72 88.4(2) . . ?
O73 Mn23 O72 90.6(2) . . ?
N47 Mn23 O72 86.8(2) . . ?
N48 Mn23 O72 95.6(3) . . ?
O47 Mn23 O72 176.9(2) . . ?
O79 Mn23 Mn22 31.00(13) . . ?
O73 Mn23 Mn22 122.77(17) . . ?
N47 Mn23 Mn22 63.8(2) . . ?
N48 Mn23 Mn22 141.53(18) . . ?
O47 Mn23 Mn22 104.94(15) . . ?
O72 Mn23 Mn22 71.99(15) . . ?
O79 Mn23 Mn24 31.19(14) . . ?
O73 Mn23 Mn24 83.83(17) . . ?
N47 Mn23 Mn24 104.4(2) . . ?
N48 Mn23 Mn24 147.8(2) . . ?
O47 Mn23 Mn24 61.71(16) . . ?
O72 Mn23 Mn24 116.41(16) . . ?
Mn22 Mn23 Mn24 59.66(4) . . ?
O79 Mn24 O69 95.9(2) . . ?
O79 Mn24 N35 92.1(3) . . ?
O69 Mn24 N35 168.6(2) . . ?
O79 Mn24 N36 169.6(3) . . ?
O69 Mn24 N36 94.4(3) . . ?
N35 Mn24 N36 77.8(3) . . ?
O79 Mn24 O49 89.3(2) . . ?
O69 Mn24 O49 93.6(2) . . ?
N35 Mn24 O49 94.5(2) . . ?
N36 Mn24 O49 89.1(2) . . ?
O79 Mn24 O74 86.4(2) . . ?
O69 Mn24 O74 91.4(2) . . ?
N35 Mn24 O74 81.1(2) . . ?
N36 Mn24 O74 94.3(2) . . ?
O49 Mn24 O74 173.7(2) . . ?
O79 Mn24 Mn22 31.53(14) . . ?
O69 Mn24 Mn22 81.78(16) . . ?
N35 Mn24 Mn22 109.07(19) . . ?
N36 Mn24 Mn22 150.71(19) . . ?
O49 Mn24 Mn22 62.39(16) . . ?
O74 Mn24 Mn22 114.75(14) . . ?
O79 Mn24 Mn23 31.13(15) . . ?
O69 Mn24 Mn23 121.41(18) . . ?
N35 Mn24 Mn23 64.0(2) . . ?
N36 Mn24 Mn23 140.2(2) . . ?
O49 Mn24 Mn23 103.96(15) . . ?
O74 Mn24 Mn23 70.09(14) . . ?
Mn22 Mn24 Mn23 60.16(4) . . ?
O102 Cl1 O104 110.1(4) . . ?
O102 Cl1 O101 108.7(4) . . ?
O104 Cl1 O101 109.5(4) . . ?
O102 Cl1 O103 109.2(4) . . ?
O104 Cl1 O103 110.4(4) . . ?
O101 Cl1 O103 109.0(4) . . ?
O212 Cl2 O203 115.9(10) . . ?
O212 Cl2 O201 125.7(9) . . ?
O203 Cl2 O201 117.9(6) . . ?
O212 Cl2 O202 61.8(9) . . ?
O203 Cl2 O202 108.9(8) . . ?
O201 Cl2 O202 105.7(6) . . ?
O212 Cl2 O204 44.5(9) . . ?
O203 Cl2 O204 113.5(8) . . ?
O201 Cl2 O204 104.9(6) . . ?
O202 Cl2 O204 104.8(7) . . ?
O212 Cl2 O214 110.6(12) . . ?
O203 Cl2 O214 42.0(8) . . ?
O201 Cl2 O214 104.2(8) . . ?
O202 Cl2 O214 146.5(9) . . ?
O204 Cl2 O214 81.4(9) . . ?
O212 Cl2 O213 107.6(12) . . ?
O203 Cl2 O213 60.6(8) . . ?
O201 Cl2 O213 104.1(8) . . ?
O202 Cl2 O213 56.0(7) . . ?
O204 Cl2 O213 148.9(9) . . ?
O214 Cl2 O213 102.2(10) . . ?
O304 Cl3 O303 109.6(5) . . ?
O304 Cl3 O301 110.7(4) . . ?
O303 Cl3 O301 110.8(4) . . ?
O304 Cl3 O302 111.3(6) . . ?
O303 Cl3 O302 105.7(5) . . ?
O301 Cl3 O302 108.7(4) . . ?
O403 Cl4 O404 113.2(7) . . ?
O403 Cl4 O402 106.5(6) . . ?
O404 Cl4 O402 100.9(7) . . ?
O403 Cl4 O401 112.9(5) . . ?
O404 Cl4 O401 110.9(5) . . ?
O402 Cl4 O401 111.8(5) . . ?
O501 Cl5 O504 108.9(5) . . ?
O501 Cl5 O503 111.5(4) . . ?
O504 Cl5 O503 110.2(4) . . ?
O501 Cl5 O502 108.9(5) . . ?
O504 Cl5 O502 107.2(5) . . ?
O503 Cl5 O502 110.1(6) . . ?
O601 Cl6 O603 114.6(11) . . ?
O601 Cl6 O614 138.6(10) . . ?
O603 Cl6 O614 89.0(9) . . ?
O601 Cl6 O602 87.9(12) . . ?
O603 Cl6 O602 125.0(9) . . ?
O614 Cl6 O602 106.4(9) . . ?
O601 Cl6 O604 94.6(8) . . ?
O603 Cl6 O604 119.5(8) . . ?
O614 Cl6 O604 44.3(7) . . ?
O602 Cl6 O604 106.8(8) . . ?
O601 Cl6 O612 105.9(13) . . ?
O603 Cl6 O612 99.4(10) . . ?
O614 Cl6 O612 102.8(11) . . ?
O602 Cl6 O612 26.3(8) . . ?
O604 Cl6 O612 122.9(10) . . ?
O601 Cl6 O613 83.4(12) . . ?
O603 Cl6 O613 51.6(7) . . ?
O614 Cl6 O613 86.6(8) . . ?
O602 Cl6 O613 166.8(8) . . ?
O604 Cl6 O613 83.8(7) . . ?
O612 Cl6 O613 149.8(9) . . ?
O703 Cl7 O702 112.2(9) . . ?
O703 Cl7 O701 116.2(7) . . ?
O702 Cl7 O701 103.7(8) . . ?
O703 Cl7 O714 60.5(9) . . ?
O702 Cl7 O714 134.2(10) . . ?
O701 Cl7 O714 120.2(9) . . ?
O703 Cl7 O712 120.7(11) . . ?
O702 Cl7 O712 20.7(10) . . ?
O701 Cl7 O712 111.6(10) . . ?
O714 Cl7 O712 119.0(12) . . ?
O703 Cl7 O704 106.7(8) . . ?
O702 Cl7 O704 112.5(8) . . ?
O701 Cl7 O704 105.4(7) . . ?
O714 Cl7 O704 46.5(8) . . ?
O712 Cl7 O704 91.8(9) . . ?
O703 Cl7 O713 36.9(7) . . ?
O702 Cl7 O713 84.7(9) . . ?
O701 Cl7 O713 102.0(8) . . ?
O714 Cl7 O713 97.3(10) . . ?
O712 Cl7 O713 101.3(11) . . ?
O704 Cl7 O713 142.5(9) . . ?
O802 Cl8 O801 98.2(11) . . ?
O802 Cl8 O803 120.9(9) . . ?
O801 Cl8 O803 110.5(8) . . ?
O802 Cl8 O804 102.9(9) . . ?
O801 Cl8 O804 105.2(8) . . ?
O803 Cl8 O804 116.7(8) . . ?
O814 Cl8' O813 106.9(10) . . ?
O814 Cl8' O812 112.(1) . . ?
O813 Cl8' O812 110.9(11) . . ?
O814 Cl8' O811 107.5(10) . . ?
O813 Cl8' O811 110.4(10) . . ?
O812 Cl8' O811 109.2(10) . . ?
Cl8B C401 Cl8A 113.0(14) . . ?
Cl8D C402 Cl8C 125.8(18) . . ?
N1 O1 Mn1 112.6(4) . . ?
N3 O2 Mn12 112.6(5) . . ?
N5 O3 Mn10 112.4(5) . . ?
N7 O4 Mn11 111.5(4) . . ?
N9 O5 Mn7 113.2(5) . . ?
N11 O6 Mn9 109.7(4) . . ?
N13 O7 Mn8 111.4(4) . . ?
N15 O8 Mn6 112.7(5) . . ?
N17 O9 Mn5 110.0(4) . . ?
N19 O10 Mn3 109.5(5) . . ?
N21 O11 Mn2 112.8(5) . . ?
N23 O12 Mn4 109.6(4) . . ?
C128 O13 Mn1 128.6(6) . . ?
C128 O14 Mn2 129.3(6) . . ?
C130 O15 Mn1 126.7(6) . . ?
C130 O16 Mn3 130.4(6) . . ?
C132 O17 Mn2 127.9(6) . . ?
C132 O18 Mn3 129.8(6) . . ?
C134 O19 Mn4 131.6(6) . . ?
C134 O20 Mn6 132.3(6) . . ?
C136 O21 Mn5 131.4(6) . . ?
C136 O22 Mn6 128.6(6) . . ?
C138 O23 Mn4 129.1(6) . . ?
C138 O24 Mn5 132.1(6) . . ?
C140 O25 Mn7 130.0(7) . . ?
C140 O26 Mn8 127.0(7) . . ?
C142 O27 Mn7 127.9(6) . . ?
C142 O28 Mn9 129.9(6) . . ?
C144 O29 Mn8 130.2(6) . . ?
C144 O30 Mn9 129.0(6) . . ?
C146 O31 Mn10 128.2(6) . . ?
C146 O32 Mn11 127.0(6) . . ?
C148 O33 Mn11 131.2(6) . . ?
C148 O34 Mn12 127.5(6) . . ?
C150 O35 Mn10 131.4(7) . . ?
C150 O36 Mn12 131.2(7) . . ?
Mn2 O37 Mn3 118.6(3) . . ?
Mn2 O37 Mn1 118.3(2) . . ?
Mn3 O37 Mn1 115.3(3) . . ?
Mn6 O38 Mn4 116.9(3) . . ?
Mn6 O38 Mn5 118.2(3) . . ?
Mn4 O38 Mn5 116.5(3) . . ?
Mn9 O39 Mn8 118.7(3) . . ?
Mn9 O39 Mn7 118.0(3) . . ?
Mn8 O39 Mn7 116.3(3) . . ?
Mn11 O40 Mn10 118.5(3) . . ?
Mn11 O40 Mn12 119.3(3) . . ?
Mn10 O40 Mn12 116.6(3) . . ?
N32 O41 Mn14 109.7(5) . . ?
N44 O42 Mn13 110.3(5) . . ?
N27 O43 Mn15 111.1(4) . . ?
N25 O44 Mn18 112.6(5) . . ?
N29 O45 Mn16 110.1(5) . . ?
N33 O46 Mn17 113.0(4) . . ?
N35 O47 Mn23 113.8(4) . . ?
N47 O48 Mn22 111.1(4) . . ?
N37 O49 Mn24 111.6(4) . . ?
N41 O50 Mn20 112.6(4) . . ?
N45 O51 Mn19 113.3(4) . . ?
N40 O52 Mn21 110.4(5) . . ?
C278 O53 Mn14 128.9(6) . . ?
C278 O54 Mn15 126.5(6) . . ?
C280 O55 Mn15 131.1(5) . . ?
C280 O56 Mn13 130.9(6) . . ?
C282 O57 Mn16 129.9(6) . . ?
C282 O58 Mn17 127.8(6) . . ?
C284 O59 Mn16 131.0(6) . . ?
C284 O60 Mn18 127.8(6) . . ?
C286 O61 Mn18 128.0(7) . . ?
C286 O62 Mn17 128.9(7) . . ?
C288 O63 Mn19 130.2(6) . . ?
C288 O64 Mn21 133.3(6) . . ?
C290 O65 Mn19 124.8(8) . . ?
C290 O66 Mn20 125.1(8) . . ?
C292 O67 Mn20 128.3(6) . . ?
C292 O68 Mn21 128.5(6) . . ?
C294 O69 Mn24 130.6(6) . . ?
C294 O70 Mn22 127.9(6) . . ?
C296 O71 Mn22 130.5(6) . . ?
C296 O72 Mn23 130.6(6) . . ?
C298 O73 Mn23 127.3(5) . . ?
C298 O74 Mn24 130.8(6) . . ?
C300 O75 Mn14 129.2(6) . . ?
C300 O76 Mn13 130.0(6) . . ?
Mn16 O77 Mn18 117.3(3) . . ?
Mn16 O77 Mn17 117.1(3) . . ?
Mn18 O77 Mn17 116.9(3) . . ?
Mn15 O78 Mn14 118.1(3) . . ?
Mn15 O78 Mn13 116.8(3) . . ?
Mn14 O78 Mn13 117.6(3) . . ?
Mn22 O79 Mn23 117.9(3) . . ?
Mn22 O79 Mn24 116.8(3) . . ?
Mn23 O79 Mn24 117.7(2) . . ?
Mn19 O80 Mn21 118.8(3) . . ?
Mn19 O80 Mn20 117.2(3) . . ?
Mn21 O80 Mn20 116.8(3) . . ?
C6 N1 O1 121.2(7) . . ?
C6 N1 Mn2 118.6(6) . . ?
O1 N1 Mn2 120.2(5) . . ?
C1 N2 C5 119.2(8) . . ?
C1 N2 Mn2 125.2(6) . . ?
C5 N2 Mn2 114.9(6) . . ?
C16 N3 O2 122.0(8) . . ?
C16 N3 Mn11 116.2(6) . . ?
O2 N3 Mn11 121.2(6) . . ?
C21 N4 C17 117.8(8) . . ?
C21 N4 Mn11 128.2(6) . . ?
C17 N4 Mn11 114.0(6) . . ?
C27 N5 O3 123.8(8) . . ?
C27 N5 Mn12 116.0(7) . . ?
O3 N5 Mn12 120.1(6) . . ?
C22 N6 C26 113.7(9) . . ?
C22 N6 Mn12 129.5(7) . . ?
C26 N6 Mn12 116.7(7) . . ?
O4 N7 C59 121.3(7) . . ?
O4 N7 Mn10 120.4(5) . . ?
C59 N7 Mn10 118.3(6) . . ?
C64 N8 C60 122.9(8) . . ?
C64 N8 Mn10 123.3(7) . . ?
C60 N8 Mn10 113.7(6) . . ?
C38 N9 O5 124.4(7) . . ?
C38 N9 Mn9 116.3(6) . . ?
O5 N9 Mn9 119.2(6) . . ?
C39 N10 C43 121.3(8) . . ?
C39 N10 Mn9 113.7(6) . . ?
C43 N10 Mn9 125.0(6) . . ?
C49 N11 O6 119.2(7) . . ?
C49 N11 Mn8 118.0(6) . . ?
O6 N11 Mn8 122.8(5) . . ?
C44 N12 C48 122.2(9) . . ?
C44 N12 Mn8 124.3(7) . . ?
C48 N12 Mn8 113.3(6) . . ?
C70 N13 O7 121.5(7) . . ?
C70 N13 Mn7 118.0(6) . . ?
O7 N13 Mn7 120.5(5) . . ?
C65 N14 C69 121.7(9) . . ?
C65 N14 Mn7 123.3(7) . . ?
C69 N14 Mn7 115.1(6) . . ?
C80 N15 O8 119.0(7) . . ?
C80 N15 Mn5 119.9(6) . . ?
O8 N15 Mn5 120.5(6) . . ?
C85 N16 C81 122.4(8) . . ?
C85 N16 Mn5 123.3(7) . . ?
C81 N16 Mn5 114.2(6) . . ?
C91 N17 O9 119.2(7) . . ?
C91 N17 Mn4 119.5(6) . . ?
O9 N17 Mn4 121.2(5) . . ?
C86 N18 C90 118.8(7) . . ?
C86 N18 Mn4 126.2(6) . . ?
C90 N18 Mn4 115.0(6) . . ?
O10 N19 C101 118.3(7) . . ?
O10 N19 Mn1 122.4(5) . . ?
C101 N19 Mn1 119.3(6) . . ?
C106 N20 C102 121.6(8) . . ?
C106 N20 Mn1 124.3(7) . . ?
C102 N20 Mn1 114.1(6) . . ?
O11 N21 C112 121.7(7) . . ?
O11 N21 Mn3 120.3(6) . . ?
C112 N21 Mn3 118.0(6) . . ?
C111 N22 C107 121.1(8) . . ?
C111 N22 Mn3 113.1(6) . . ?
C107 N22 Mn3 125.8(7) . . ?
C122 N23 O12 120.2(7) . . ?
C122 N23 Mn6 118.8(6) . . ?
O12 N23 Mn6 120.8(5) . . ?
C127 N24 C123 122.6(7) . . ?
C127 N24 Mn6 124.4(6) . . ?
C123 N24 Mn6 113.0(5) . . ?
C157 N25 O44 121.0(7) . . ?
C157 N25 Mn16 119.1(6) . . ?
O44 N25 Mn16 119.9(6) . . ?
C152 N26 C156 118.0(8) . . ?
C152 N26 Mn16 127.1(6) . . ?
C156 N26 Mn16 114.9(6) . . ?
C167 N27 O43 120.7(6) . . ?
C167 N27 Mn13 118.2(5) . . ?
O43 N27 Mn13 121.1(5) . . ?
C172 N28 C168 119.5(7) . . ?
C172 N28 Mn13 126.3(6) . . ?
C168 N28 Mn13 114.2(5) . . ?
C209 N29 O45 118.5(7) . . ?
C209 N29 Mn17 119.0(6) . . ?
O45 N29 Mn17 122.5(5) . . ?
C214 N30 C210 121.8(9) . . ?
C214 N30 Mn17 123.3(7) . . ?
C210 N30 Mn17 114.9(7) . . ?
C194 N31 C198 120.0(7) . . ?
C194 N31 Mn15 125.2(6) . . ?
C198 N31 Mn15 114.3(5) . . ?
C199 N32 O41 122.0(7) . . ?
C199 N32 Mn15 116.6(6) . . ?
O41 N32 Mn15 121.3(5) . . ?
C188 N33 O46 120.9(7) . . ?
C188 N33 Mn18 119.0(6) . . ?
O46 N33 Mn18 120.2(5) . . ?
C193 N34 C189 117.9(8) . . ?
C193 N34 Mn18 126.4(6) . . ?
C189 N34 Mn18 115.1(6) . . ?
O47 N35 C178 121.0(7) . . ?
O47 N35 Mn24 119.9(5) . . ?
C178 N35 Mn24 118.3(6) . . ?
C173 N36 C177 122.6(8) . . ?
C173 N36 Mn24 123.1(6) . . ?
C177 N36 Mn24 114.3(6) . . ?
O49 N37 C251 121.4(7) . . ?
O49 N37 Mn22 121.0(5) . . ?
C251 N37 Mn22 117.5(6) . . ?
C256 N38 C252 123.6(8) . . ?
C256 N38 Mn22 123.3(6) . . ?
C252 N38 Mn22 113.1(6) . . ?
C236 N39 C240 121.0(9) . . ?
C236 N39 Mn20 123.7(8) . . ?
C240 N39 Mn20 115.2(6) . . ?
O52 N40 C241 121.7(8) . . ?
O52 N40 Mn20 123.4(5) . . ?
C241 N40 Mn20 114.9(7) . . ?
C262 N41 O50 121.9(7) . . ?
C262 N41 Mn19 119.0(7) . . ?
O50 N41 Mn19 119.1(5) . . ?
C257 N42 C261 120.8(11) . . ?
C257 N42 Mn19 125.9(9) . . ?
C261 N42 Mn19 113.2(7) . . ?
C273 N43 C277 121.2(8) . . ?
C273 N43 Mn14 115.0(6) . . ?
C277 N43 Mn14 123.8(6) . . ?
O42 N44 C272 119.5(7) . . ?
O42 N44 Mn14 122.9(5) . . ?
C272 N44 Mn14 117.7(6) . . ?
C220 N45 O51 122.6(7) . . ?
C220 N45 Mn21 118.0(6) . . ?
O51 N45 Mn21 119.2(5) . . ?
C215 N46 C219 120.0(8) . . ?
C215 N46 Mn21 126.2(6) . . ?
C219 N46 Mn21 113.8(5) . . ?
C230 N47 O48 120.5(6) . . ?
C230 N47 Mn23 117.3(5) . . ?
O48 N47 Mn23 122.2(5) . . ?
C235 N48 C231 120.6(8) . . ?
C235 N48 Mn23 125.1(6) . . ?
C231 N48 Mn23 114.1(5) . . ?
C2 C1 N2 121.8(9) . . ?
C2 C1 H1A 119.1 . . ?
N2 C1 H1A 119.1 . . ?
C1 C2 C3 119.2(10) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C2 119.9(10) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C5 C4 C3 116.8(9) . . ?
C5 C4 H4A 121.6 . . ?
C3 C4 H4A 121.6 . . ?
N2 C5 C4 122.8(9) . . ?
N2 C5 C6 114.9(8) . . ?
C4 C5 C6 122.1(8) . . ?
N1 C6 C7 123.4(8) . . ?
N1 C6 C5 112.9(8) . . ?
C7 C6 C5 123.7(8) . . ?
C6 C7 C8 115.1(7) . . ?
C6 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C9 C8 C7 115.0(7) . . ?
C9 C8 C15 109.5(7) . . ?
C7 C8 C15 106.9(6) . . ?
C9 C8 H8A 108.4 . . ?
C7 C8 H8A 108.4 . . ?
C15 C8 H8A 108.4 . . ?
C10 C9 C14 118.3(8) . . ?
C10 C9 C8 124.1(8) . . ?
C14 C9 C8 117.4(8) . . ?
C9 C10 C11 124.2(9) . . ?
C9 C10 H10A 117.9 . . ?
C11 C10 H10A 117.9 . . ?
C10 C11 C12 116.9(9) . . ?
C10 C11 H11A 121.6 . . ?
C12 C11 H11A 121.6 . . ?
C13 C12 C11 121.2(10) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C12 C13 C14 119.6(10) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C9 C14 C13 119.8(9) . . ?
C9 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C16 C15 C8 113.0(7) . . ?
C16 C15 H15A 109.0 . . ?
C8 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C8 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N3 C16 C17 115.9(8) . . ?
N3 C16 C15 119.7(8) . . ?
C17 C16 C15 124.0(8) . . ?
C18 C17 N4 121.8(9) . . ?
C18 C17 C16 124.3(9) . . ?
N4 C17 C16 113.9(8) . . ?
C17 C18 C19 117.6(9) . . ?
C17 C18 H18A 121.2 . . ?
C19 C18 H18A 121.2 . . ?
C20 C19 C18 121.7(10) . . ?
C20 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
C19 C20 C21 118.7(10) . . ?
C19 C20 H20A 120.7 . . ?
C21 C20 H20A 120.7 . . ?
N4 C21 C20 122.4(9) . . ?
N4 C21 H21A 118.8 . . ?
C20 C21 H21A 118.8 . . ?
N6 C22 C23 128.5(11) . . ?
N6 C22 H22A 115.8 . . ?
C23 C22 H22A 115.8 . . ?
C22 C23 C24 115.2(11) . . ?
C22 C23 H23A 122.4 . . ?
C24 C23 H23A 122.4 . . ?
C25 C24 C23 118.9(11) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
C26 C25 C24 117.9(11) . . ?
C26 C25 H25A 121.0 . . ?
C24 C25 H25A 121.0 . . ?
C25 C26 N6 125.7(10) . . ?
C25 C26 C27 123.6(11) . . ?
N6 C26 C27 110.7(10) . . ?
N5 C27 C26 116.3(10) . . ?
N5 C27 C28 120.7(9) . . ?
C26 C27 C28 123.(1) . . ?
C27 C28 C29 111.5(8) . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C36 C29 C28 113.9(8) . . ?
C36 C29 C37 111.2(8) . . ?
C28 C29 C37 107.8(7) . . ?
C36 C29 H29A 107.9 . . ?
C28 C29 H29A 107.9 . . ?
C37 C29 H29A 107.9 . . ?
C36 C31 C32 117.9(13) . . ?
C36 C31 H31A 121.0 . . ?
C32 C31 H31A 121.0 . . ?
C33 C32 C31 114.1(17) . . ?
C33 C32 H32A 122.9 . . ?
C31 C32 H32A 122.9 . . ?
C34 C33 C32 132(2) . . ?
C34 C33 H33 113.9 . . ?
C32 C33 H33 113.9 . . ?
C33 C34 C35 109.2(18) . . ?
C33 C34 H34A 125.4 . . ?
C35 C34 H34A 125.4 . . ?
C36 C35 C34 126.1(14) . . ?
C36 C35 H35A 117.0 . . ?
C34 C35 H35A 117.0 . . ?
C31 C36 C35 120.1(12) . . ?
C31 C36 C29 119.6(11) . . ?
C35 C36 C29 120.0(11) . . ?
C38 C37 C29 112.6(8) . . ?
C38 C37 H37A 109.1 . . ?
C29 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C29 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
N9 C38 C39 116.4(8) . . ?
N9 C38 C37 118.7(8) . . ?
C39 C38 C37 124.5(9) . . ?
N10 C39 C40 120.2(8) . . ?
N10 C39 C38 114.8(8) . . ?
C40 C39 C38 125.0(9) . . ?
C41 C40 C39 120.3(9) . . ?
C41 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C40 C41 C42 118.5(9) . . ?
C40 C41 H41A 120.7 . . ?
C42 C41 H41A 120.7 . . ?
C43 C42 C41 121.6(9) . . ?
C43 C42 H42A 119.2 . . ?
C41 C42 H42A 119.2 . . ?
N10 C43 C42 118.0(9) . . ?
N10 C43 H43A 121.0 . . ?
C42 C43 H43A 121.0 . . ?
N12 C44 C45 119.9(11) . . ?
N12 C44 H44A 120.1 . . ?
C45 C44 H44A 120.1 . . ?
C44 C45 C46 120.1(12) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C47 C46 C45 118.5(12) . . ?
C47 C46 H46A 120.8 . . ?
C45 C46 H46A 120.8 . . ?
C46 C47 C48 121.0(11) . . ?
C46 C47 H47A 119.5 . . ?
C48 C47 H47A 119.5 . . ?
N12 C48 C47 118.2(9) . . ?
N12 C48 C49 117.1(8) . . ?
C47 C48 C49 124.6(10) . . ?
N11 C49 C48 111.9(8) . . ?
N11 C49 C50 123.1(8) . . ?
C48 C49 C50 124.9(8) . . ?
C49 C50 C51 112.4(7) . . ?
C49 C50 H50A 109.1 . . ?
C51 C50 H50A 109.1 . . ?
C49 C50 H50B 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
C52 C51 C58 114.8(8) . . ?
C52 C51 C50 111.5(7) . . ?
C58 C51 C50 106.1(7) . . ?
C52 C51 H51A 108.1 . . ?
C58 C51 H51A 108.1 . . ?
C50 C51 H51A 108.1 . . ?
C57 C52 C53 113.4(10) . . ?
C57 C52 C51 126.1(9) . . ?
C53 C52 C51 120.1(9) . . ?
C52 C53 C54 123.5(10) . . ?
C52 C53 H53A 118.2 . . ?
C54 C53 H53A 118.2 . . ?
C55 C54 C53 117.7(11) . . ?
C55 C54 H54A 121.1 . . ?
C53 C54 H54A 121.1 . . ?
C54 C55 C56 123.5(12) . . ?
C54 C55 H55A 118.2 . . ?
C56 C55 H55A 118.2 . . ?
C55 C56 C57 117.5(12) . . ?
C55 C56 H56A 121.2 . . ?
C57 C56 H56A 121.2 . . ?
C52 C57 C56 123.7(10) . . ?
C52 C57 H57A 118.1 . . ?
C56 C57 H57A 118.1 . . ?
C59 C58 C51 113.8(7) . . ?
C59 C58 H58A 108.8 . . ?
C51 C58 H58A 108.8 . . ?
C59 C58 H58B 108.8 . . ?
C51 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
N7 C59 C60 112.5(8) . . ?
N7 C59 C58 123.3(8) . . ?
C60 C59 C58 124.2(8) . . ?
N8 C60 C61 119.2(9) . . ?
N8 C60 C59 116.8(8) . . ?
C61 C60 C59 123.9(9) . . ?
C62 C61 C60 116.4(10) . . ?
C62 C61 H61A 121.8 . . ?
C60 C61 H61A 121.8 . . ?
C63 C62 C61 124.5(10) . . ?
C63 C62 H62A 117.7 . . ?
C61 C62 H62A 117.7 . . ?
C62 C63 C64 117.5(10) . . ?
C62 C63 H63A 121.3 . . ?
C64 C63 H63A 121.3 . . ?
N8 C64 C63 119.4(10) . . ?
N8 C64 H64A 120.3 . . ?
C63 C64 H64A 120.3 . . ?
N14 C65 C66 124.0(11) . . ?
N14 C65 H65A 118.0 . . ?
C66 C65 H65A 118.0 . . ?
C67 C66 C65 114.0(12) . . ?
C67 C66 H66A 123.0 . . ?
C65 C66 H66A 123.0 . . ?
C68 C67 C66 122.0(12) . . ?
C68 C67 H67A 119.0 . . ?
C66 C67 H67A 119.0 . . ?
C67 C68 C69 120.3(11) . . ?
C67 C68 H68A 119.9 . . ?
C69 C68 H68A 119.9 . . ?
N14 C69 C68 118.(1) . . ?
N14 C69 C70 115.2(9) . . ?
C68 C69 C70 126.8(10) . . ?
N13 C70 C69 113.7(8) . . ?
N13 C70 C71 122.8(8) . . ?
C69 C70 C71 123.5(9) . . ?
C70 C71 C72 114.7(7) . . ?
C70 C71 H71A 108.6 . . ?
C72 C71 H71A 108.6 . . ?
C70 C71 H71B 108.6 . . ?
C72 C71 H71B 108.6 . . ?
H71A C71 H71B 107.6 . . ?
C73 C72 C71 116.5(7) . . ?
C73 C72 C79 108.8(7) . . ?
C71 C72 C79 107.7(6) . . ?
C73 C72 H72A 107.9 . . ?
C71 C72 H72A 107.9 . . ?
C79 C72 H72A 107.9 . . ?
C78 C73 C74 118.2(9) . . ?
C78 C73 C72 121.0(8) . . ?
C74 C73 C72 120.6(9) . . ?
C73 C74 C75 116.7(10) . . ?
C73 C74 H74A 121.7 . . ?
C75 C74 H74A 121.7 . . ?
C76 C75 C74 122.8(11) . . ?
C76 C75 H75A 118.6 . . ?
C74 C75 H75A 118.6 . . ?
C77 C76 C75 119.2(11) . . ?
C77 C76 H76A 120.4 . . ?
C75 C76 H76A 120.4 . . ?
C76 C77 C78 120.2(11) . . ?
C76 C77 H77A 119.9 . . ?
C78 C77 H77A 119.9 . . ?
C73 C78 C77 122.8(9) . . ?
C73 C78 H78A 118.6 . . ?
C77 C78 H78A 118.6 . . ?
C80 C79 C72 110.4(7) . . ?
C80 C79 H79A 109.6 . . ?
C72 C79 H79A 109.6 . . ?
C80 C79 H79B 109.6 . . ?
C72 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
N15 C80 C81 112.2(8) . . ?
N15 C80 C79 121.9(8) . . ?
C81 C80 C79 125.7(8) . . ?
N16 C81 C82 119.2(8) . . ?
N16 C81 C80 115.7(8) . . ?
C82 C81 C80 125.0(9) . . ?
C83 C82 C81 119.6(9) . . ?
C83 C82 H82A 120.2 . . ?
C81 C82 H82A 120.2 . . ?
C84 C83 C82 120.2(10) . . ?
C84 C83 H83A 119.9 . . ?
C82 C83 H83A 119.9 . . ?
C83 C84 C85 119.5(10) . . ?
C83 C84 H84A 120.3 . . ?
C85 C84 H84A 120.3 . . ?
N16 C85 C84 118.9(10) . . ?
N16 C85 H85A 120.5 . . ?
C84 C85 H85A 120.5 . . ?
N18 C86 C87 124.6(9) . . ?
N18 C86 H86A 117.7 . . ?
C87 C86 H86A 117.7 . . ?
C88 C87 C86 115.2(9) . . ?
C88 C87 H87A 122.4 . . ?
C86 C87 H87A 122.4 . . ?
C87 C88 C89 124.0(9) . . ?
C87 C88 H88A 118.0 . . ?
C89 C88 H88A 118.0 . . ?
C88 C89 C90 116.2(8) . . ?
C88 C89 H89A 121.9 . . ?
C90 C89 H89A 121.9 . . ?
N18 C90 C89 121.1(8) . . ?
N18 C90 C91 114.9(7) . . ?
C89 C90 C91 123.7(8) . . ?
N17 C91 C92 124.5(8) . . ?
N17 C91 C90 111.5(8) . . ?
C92 C91 C90 124.0(7) . . ?
C91 C92 C93 114.4(7) . . ?
C91 C92 H92A 108.7 . . ?
C93 C92 H92A 108.7 . . ?
C91 C92 H92B 108.7 . . ?
C93 C92 H92B 108.7 . . ?
H92A C92 H92B 107.6 . . ?
C92 C93 C94 114.3(7) . . ?
C92 C93 C100 111.0(6) . . ?
C94 C93 C100 108.6(7) . . ?
C92 C93 H93A 107.6 . . ?
C94 C93 H93A 107.6 . . ?
C100 C93 H93A 107.6 . . ?
C95 C94 C99 119.7(9) . . ?
C95 C94 C93 123.0(8) . . ?
C99 C94 C93 117.2(8) . . ?
C96 C95 C94 120.9(9) . . ?
C96 C95 H95A 119.6 . . ?
C94 C95 H95A 119.6 . . ?
C95 C96 C97 117.6(9) . . ?
C95 C96 H96A 121.2 . . ?
C97 C96 H96A 121.2 . . ?
C98 C97 C96 124.8(10) . . ?
C98 C97 H97A 117.6 . . ?
C96 C97 H97A 117.6 . . ?
C97 C98 C99 116.1(10) . . ?
C97 C98 H98A 122.0 . . ?
C99 C98 H98A 122.0 . . ?
C94 C99 C98 120.9(9) . . ?
C94 C99 H99A 119.6 . . ?
C98 C99 H99A 119.6 . . ?
C101 C100 C93 116.1(7) . . ?
C101 C100 H10B 108.3 . . ?
C93 C100 H10B 108.3 . . ?
C101 C100 H10C 108.3 . . ?
C93 C100 H10C 108.3 . . ?
H10B C100 H10C 107.4 . . ?
N19 C101 C102 112.0(8) . . ?
N19 C101 C100 121.4(8) . . ?
C102 C101 C100 126.6(9) . . ?
N20 C102 C101 116.6(8) . . ?
N20 C102 C103 120.1(8) . . ?
C101 C102 C103 123.2(9) . . ?
C104 C103 C102 118.(1) . . ?
C104 C103 H10D 121.0 . . ?
C102 C103 H10D 121.0 . . ?
C105 C104 C103 121.1(11) . . ?
C105 C104 H10E 119.5 . . ?
C103 C104 H10E 119.5 . . ?
C104 C105 C106 118.7(11) . . ?
C104 C105 H10F 120.7 . . ?
C106 C105 H10F 120.7 . . ?
N20 C106 C105 120.5(10) . . ?
N20 C106 H10G 119.8 . . ?
C105 C106 H10G 119.8 . . ?
N22 C107 C108 121.3(9) . . ?
N22 C107 H10H 119.4 . . ?
C108 C107 H10H 119.4 . . ?
C109 C108 C107 117.9(10) . . ?
C109 C108 H10I 121.1 . . ?
C107 C108 H10I 121.1 . . ?
C108 C109 C110 122.9(10) . . ?
C108 C109 H10J 118.5 . . ?
C110 C109 H10J 118.5 . . ?
C109 C110 C111 118.1(9) . . ?
C109 C110 H11B 120.9 . . ?
C111 C110 H11B 120.9 . . ?
N22 C111 C110 118.7(8) . . ?
N22 C111 C112 117.9(8) . . ?
C110 C111 C112 123.4(9) . . ?
N21 C112 C113 124.2(8) . . ?
N21 C112 C111 111.5(8) . . ?
C113 C112 C111 124.3(8) . . ?
C112 C113 C114 114.1(7) . . ?
C112 C113 H11C 108.7 . . ?
C114 C113 H11C 108.7 . . ?
C112 C113 H11D 108.7 . . ?
C114 C113 H11D 108.7 . . ?
H11C C113 H11D 107.6 . . ?
C115 C114 C121 113.7(7) . . ?
C115 C114 C113 110.0(7) . . ?
C121 C114 C113 107.8(7) . . ?
C115 C114 H11E 108.4 . . ?
C121 C114 H11E 108.4 . . ?
C113 C114 H11E 108.4 . . ?
C116 C115 C120 118.6(9) . . ?
C116 C115 C114 123.4(9) . . ?
C120 C115 C114 117.9(8) . . ?
C115 C116 C117 122.1(10) . . ?
C115 C116 H11F 118.9 . . ?
C117 C116 H11F 118.9 . . ?
C118 C117 C116 117.7(10) . . ?
C118 C117 H11G 121.2 . . ?
C116 C117 H11G 121.2 . . ?
C119 C118 C117 120.6(10) . . ?
C119 C118 H11H 119.7 . . ?
C117 C118 H11H 119.7 . . ?
C120 C119 C118 121.9(10) . . ?
C120 C119 H11I 119.1 . . ?
C118 C119 H11I 119.1 . . ?
C119 C120 C115 118.9(9) . . ?
C119 C120 H12B 120.5 . . ?
C115 C120 H12B 120.5 . . ?
C122 C121 C114 112.3(7) . . ?
C122 C121 H12C 109.2 . . ?
C114 C121 H12C 109.2 . . ?
C122 C121 H12D 109.2 . . ?
C114 C121 H12D 109.2 . . ?
H12C C121 H12D 107.9 . . ?
N23 C122 C123 113.6(8) . . ?
N23 C122 C121 121.8(8) . . ?
C123 C122 C121 124.3(8) . . ?
N24 C123 C124 116.8(8) . . ?
N24 C123 C122 115.8(8) . . ?
C124 C123 C122 127.3(9) . . ?
C125 C124 C123 121.8(9) . . ?
C125 C124 H12E 119.1 . . ?
C123 C124 H12E 119.1 . . ?
C124 C125 C126 119.8(10) . . ?
C124 C125 H12F 120.1 . . ?
C126 C125 H12F 120.1 . . ?
C127 C126 C125 118.9(9) . . ?
C127 C126 H12G 120.5 . . ?
C125 C126 H12G 120.5 . . ?
N24 C127 C126 120.0(9) . . ?
N24 C127 H12H 120.0 . . ?
C126 C127 H12H 120.0 . . ?
O14 C128 O13 128.1(9) . . ?
O14 C128 C129 117.5(9) . . ?
O13 C128 C129 114.3(9) . . ?
C128 C129 H12I 109.5 . . ?
C128 C129 H12J 109.5 . . ?
H12I C129 H12J 109.5 . . ?
C128 C129 H12K 109.5 . . ?
H12I C129 H12K 109.5 . . ?
H12J C129 H12K 109.5 . . ?
O15 C130 O16 126.7(9) . . ?
O15 C130 C131 117.8(10) . . ?
O16 C130 C131 115.4(10) . . ?
C130 C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C131 H13D 109.5 . . ?
H13B C131 H13D 109.5 . . ?
H13C C131 H13D 109.5 . . ?
O18 C132 O17 127.6(9) . . ?
O18 C132 C133 118.8(8) . . ?
O17 C132 C133 113.5(9) . . ?
C132 C133 H13E 109.5 . . ?
C132 C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C132 C133 H13G 109.5 . . ?
H13E C133 H13G 109.5 . . ?
H13F C133 H13G 109.5 . . ?
O20 C134 O19 122.7(9) . . ?
O20 C134 C135 120.6(9) . . ?
O19 C134 C135 116.7(8) . . ?
C134 C135 H13H 109.5 . . ?
C134 C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C134 C135 H13J 109.5 . . ?
H13H C135 H13J 109.5 . . ?
H13I C135 H13J 109.5 . . ?
O21 C136 O22 126.5(9) . . ?
O21 C136 C137 120.4(9) . . ?
O22 C136 C137 113.1(9) . . ?
C136 C137 H13K 109.5 . . ?
C136 C137 H13L 109.5 . . ?
H13K C137 H13L 109.5 . . ?
C136 C137 H13M 109.5 . . ?
H13K C137 H13M 109.5 . . ?
H13L C137 H13M 109.5 . . ?
O23 C138 O24 124.7(9) . . ?
O23 C138 C139 117.8(9) . . ?
O24 C138 C139 117.3(9) . . ?
C138 C139 H13N 109.5 . . ?
C138 C139 H13O 109.5 . . ?
H13N C139 H13O 109.5 . . ?
C138 C139 H13P 109.5 . . ?
H13N C139 H13P 109.5 . . ?
H13O C139 H13P 109.5 . . ?
O25 C140 O26 128.0(11) . . ?
O25 C140 C141 113.9(11) . . ?
O26 C140 C141 118.1(10) . . ?
C140 C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C141 H14D 109.5 . . ?
H14B C141 H14D 109.5 . . ?
H14C C141 H14D 109.5 . . ?
O28 C142 O27 127.0(9) . . ?
O28 C142 C143 119.4(9) . . ?
O27 C142 C143 113.6(9) . . ?
C142 C143 H14E 109.5 . . ?
C142 C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C142 C143 H14G 109.5 . . ?
H14E C143 H14G 109.5 . . ?
H14F C143 H14G 109.5 . . ?
O29 C144 O30 127.6(9) . . ?
O29 C144 C145 117.5(9) . . ?
O30 C144 C145 114.9(9) . . ?
C144 C145 H14H 109.5 . . ?
C144 C145 H14I 109.5 . . ?
H14H C145 H14I 109.5 . . ?
C144 C145 H14J 109.5 . . ?
H14H C145 H14J 109.5 . . ?
H14I C145 H14J 109.5 . . ?
O31 C146 O32 128.9(9) . . ?
O31 C146 C147 118.2(9) . . ?
O32 C146 C147 112.7(9) . . ?
C146 C147 H14K 109.5 . . ?
C146 C147 H14L 109.5 . . ?
H14K C147 H14L 109.5 . . ?
C146 C147 H14M 109.5 . . ?
H14K C147 H14M 109.5 . . ?
H14L C147 H14M 109.5 . . ?
O33 C148 O34 126.7(8) . . ?
O33 C148 C149 118.9(9) . . ?
O34 C148 C149 114.4(9) . . ?
C148 C149 H14N 109.5 . . ?
C148 C149 H14O 109.5 . . ?
H14N C149 H14O 109.5 . . ?
C148 C149 H14P 109.5 . . ?
H14N C149 H14P 109.5 . . ?
H14O C149 H14P 109.5 . . ?
O36 C150 O35 124.1(10) . . ?
O36 C150 C30 120.7(10) . . ?
O35 C150 C30 115.2(10) . . ?
C150 C30 H15C 109.5 . . ?
C150 C30 H15D 109.5 . . ?
H15C C30 H15D 109.5 . . ?
C150 C30 H15E 109.5 . . ?
H15C C30 H15E 109.5 . . ?
H15D C30 H15E 109.5 . . ?
C153 C152 N26 124.0(9) . . ?
C153 C152 H15F 118.0 . . ?
N26 C152 H15F 118.0 . . ?
C152 C153 C154 118.5(9) . . ?
C152 C153 H15G 120.7 . . ?
C154 C153 H15G 120.7 . . ?
C153 C154 C155 119.5(10) . . ?
C153 C154 H15H 120.2 . . ?
C155 C154 H15H 120.2 . . ?
C156 C155 C154 120.6(9) . . ?
C156 C155 H15I 119.7 . . ?
C154 C155 H15I 119.7 . . ?
C155 C156 N26 119.3(8) . . ?
C155 C156 C157 127.0(9) . . ?
N26 C156 C157 113.7(8) . . ?
N25 C157 C156 114.2(8) . . ?
N25 C157 C158 123.5(8) . . ?
C156 C157 C158 122.2(9) . . ?
C157 C158 C159 112.5(7) . . ?
C157 C158 H15J 109.1 . . ?
C159 C158 H15J 109.1 . . ?
C157 C158 H15K 109.1 . . ?
C159 C158 H15K 109.1 . . ?
H15J C158 H15K 107.8 . . ?
C160 C159 C166 113.4(6) . . ?
C160 C159 C158 109.9(7) . . ?
C166 C159 C158 109.0(6) . . ?
C160 C159 H15L 108.1 . . ?
C166 C159 H15L 108.1 . . ?
C158 C159 H15L 108.1 . . ?
C165 C160 C161 118.7(9) . . ?
C165 C160 C159 120.7(8) . . ?
C161 C160 C159 120.5(8) . . ?
C162 C161 C160 121.4(9) . . ?
C162 C161 H16A 119.3 . . ?
C160 C161 H16A 119.3 . . ?
C163 C162 C161 120.7(10) . . ?
C163 C162 H16B 119.7 . . ?
C161 C162 H16B 119.7 . . ?
C164 C163 C162 118.5(10) . . ?
C164 C163 H16C 120.7 . . ?
C162 C163 H16C 120.7 . . ?
C163 C164 C165 121.6(10) . . ?
C163 C164 H16D 119.2 . . ?
C165 C164 H16D 119.2 . . ?
C160 C165 C164 118.9(9) . . ?
C160 C165 H16E 120.5 . . ?
C164 C165 H16E 120.5 . . ?
C167 C166 C159 113.7(7) . . ?
C167 C166 H16F 108.8 . . ?
C159 C166 H16F 108.8 . . ?
C167 C166 H16G 108.8 . . ?
C159 C166 H16G 108.8 . . ?
H16F C166 H16G 107.7 . . ?
N27 C167 C168 113.5(7) . . ?
N27 C167 C166 120.5(7) . . ?
C168 C167 C166 125.9(7) . . ?
N28 C168 C169 119.2(7) . . ?
N28 C168 C167 115.3(7) . . ?
C169 C168 C167 125.5(8) . . ?
C170 C169 C168 121.1(8) . . ?
C170 C169 H16H 119.4 . . ?
C168 C169 H16H 119.4 . . ?
C169 C170 C171 119.8(9) . . ?
C169 C170 H17A 120.1 . . ?
C171 C170 H17A 120.1 . . ?
C170 C171 C172 117.6(8) . . ?
C170 C171 H17B 121.2 . . ?
C172 C171 H17B 121.2 . . ?
N28 C172 C171 122.7(8) . . ?
N28 C172 H17C 118.6 . . ?
C171 C172 H17C 118.6 . . ?
N36 C173 C174 119.2(9) . . ?
N36 C173 H17D 120.4 . . ?
C174 C173 H17D 120.4 . . ?
C175 C174 C173 117.3(10) . . ?
C175 C174 H17E 121.3 . . ?
C173 C174 H17E 121.3 . . ?
C174 C175 C176 123.0(11) . . ?
C174 C175 H17F 118.5 . . ?
C176 C175 H17F 118.5 . . ?
C175 C176 C177 118.8(10) . . ?
C175 C176 H17G 120.6 . . ?
C177 C176 H17G 120.6 . . ?
N36 C177 C176 119.0(9) . . ?
N36 C177 C178 116.8(9) . . ?
C176 C177 C178 124.1(10) . . ?
N35 C178 C177 112.5(8) . . ?
N35 C178 C179 120.5(8) . . ?
C177 C178 C179 126.9(8) . . ?
C178 C179 C180 110.6(7) . . ?
C178 C179 H17I 109.5 . . ?
C180 C179 H17I 109.5 . . ?
C178 C179 H17J 109.5 . . ?
C180 C179 H17J 109.5 . . ?
H17I C179 H17J 108.1 . . ?
C187 C180 C181 114.9(7) . . ?
C187 C180 C179 107.2(7) . . ?
C181 C180 C179 112.6(7) . . ?
C187 C180 H18B 107.2 . . ?
C181 C180 H18B 107.2 . . ?
C179 C180 H18B 107.2 . . ?
C186 C181 C182 119.6(9) . . ?
C186 C181 C180 120.9(9) . . ?
C182 C181 C180 119.4(8) . . ?
C183 C182 C181 118.9(9) . . ?
C183 C182 H18C 120.5 . . ?
C181 C182 H18C 120.5 . . ?
C184 C183 C182 119.7(10) . . ?
C184 C183 H18D 120.2 . . ?
C182 C183 H18D 120.2 . . ?
C185 C184 C183 120.1(11) . . ?
C185 C184 H18E 119.9 . . ?
C183 C184 H18E 119.9 . . ?
C184 C185 C186 122.(1) . . ?
C184 C185 H18F 119.0 . . ?
C186 C185 H18F 119.0 . . ?
C185 C186 C181 119.5(10) . . ?
C185 C186 H18G 120.2 . . ?
C181 C186 H18G 120.2 . . ?
C188 C187 C180 115.9(7) . . ?
C188 C187 H18H 108.3 . . ?
C180 C187 H18H 108.3 . . ?
C188 C187 H18I 108.3 . . ?
C180 C187 H18I 108.3 . . ?
H18H C187 H18I 107.4 . . ?
N33 C188 C189 113.4(8) . . ?
N33 C188 C187 123.3(8) . . ?
C189 C188 C187 123.3(8) . . ?
N34 C189 C190 120.8(9) . . ?
N34 C189 C188 114.2(8) . . ?
C190 C189 C188 124.9(8) . . ?
C189 C190 C191 121.4(9) . . ?
C189 C190 H19B 119.3 . . ?
C191 C190 H19B 119.3 . . ?
C190 C191 C192 117.8(10) . . ?
C190 C191 H19C 121.1 . . ?
C192 C191 H19C 121.1 . . ?
C193 C192 C191 118.(1) . . ?
C193 C192 H19D 121.0 . . ?
C191 C192 H19D 121.0 . . ?
N34 C193 C192 124.0(9) . . ?
N34 C193 H19E 118.0 . . ?
C192 C193 H19E 118.0 . . ?
N31 C194 C195 122.7(9) . . ?
N31 C194 H19F 118.6 . . ?
C195 C194 H19F 118.6 . . ?
C196 C195 C194 118.8(9) . . ?
C196 C195 H19G 120.6 . . ?
C194 C195 H19G 120.6 . . ?
C195 C196 C197 120.2(9) . . ?
C195 C196 H19H 119.9 . . ?
C197 C196 H19H 119.9 . . ?
C196 C197 C198 117.5(9) . . ?
C196 C197 H19I 121.3 . . ?
C198 C197 H19I 121.3 . . ?
N31 C198 C197 120.5(8) . . ?
N31 C198 C199 115.7(7) . . ?
C197 C198 C199 123.8(9) . . ?
N32 C199 C198 113.9(8) . . ?
N32 C199 C200 122.8(8) . . ?
C198 C199 C200 123.1(7) . . ?
C201 C200 C199 111.5(7) . . ?
C201 C200 H20B 109.3 . . ?
C199 C200 H20B 109.3 . . ?
C201 C200 H20C 109.3 . . ?
C199 C200 H20C 109.3 . . ?
H20B C200 H20C 108.0 . . ?
C200 C201 C208 111.8(7) . . ?
C200 C201 C202 111.6(7) . . ?
C208 C201 C202 107.7(7) . . ?
C200 C201 H20D 108.5 . . ?
C208 C201 H20D 108.5 . . ?
C202 C201 H20D 108.5 . . ?
C207 C202 C203 118.7(10) . . ?
C207 C202 C201 120.6(9) . . ?
C203 C202 C201 120.6(8) . . ?
C202 C203 C204 118.6(10) . . ?
C202 C203 H20E 120.7 . . ?
C204 C203 H20E 120.7 . . ?
C205 C204 C203 119.2(12) . . ?
C205 C204 H20F 120.4 . . ?
C203 C204 H20F 120.4 . . ?
C204 C205 C206 125.8(12) . . ?
C204 C205 H20G 117.1 . . ?
C206 C205 H20G 117.1 . . ?
C205 C206 C207 116.4(10) . . ?
C205 C206 H20H 121.8 . . ?
C207 C206 H20H 121.8 . . ?
C202 C207 C206 120.9(10) . . ?
C202 C207 H20J 119.5 . . ?
C206 C207 H20J 119.5 . . ?
C209 C208 C201 113.2(7) . . ?
C209 C208 H20K 108.9 . . ?
C201 C208 H20K 108.9 . . ?
C209 C208 H20L 108.9 . . ?
C201 C208 H20L 108.9 . . ?
H20K C208 H20L 107.7 . . ?
N29 C209 C208 122.8(8) . . ?
N29 C209 C210 112.1(8) . . ?
C208 C209 C210 124.9(9) . . ?
N30 C210 C211 120.2(9) . . ?
N30 C210 C209 115.5(9) . . ?
C211 C210 C209 124.3(9) . . ?
C212 C211 C210 118.7(10) . . ?
C212 C211 H21B 120.6 . . ?
C210 C211 H21B 120.6 . . ?
C213 C212 C211 119.6(11) . . ?
C213 C212 H21C 120.2 . . ?
C211 C212 H21C 120.2 . . ?
C212 C213 C214 120.8(11) . . ?
C212 C213 H21D 119.6 . . ?
C214 C213 H21D 119.6 . . ?
N30 C214 C213 118.9(10) . . ?
N30 C214 H21E 120.6 . . ?
C213 C214 H21E 120.6 . . ?
N46 C215 C216 121.1(9) . . ?
N46 C215 H21F 119.4 . . ?
C216 C215 H21F 119.4 . . ?
C215 C216 C217 121.4(9) . . ?
C215 C216 H21G 119.3 . . ?
C217 C216 H21G 119.3 . . ?
C218 C217 C216 116.7(9) . . ?
C218 C217 H21H 121.6 . . ?
C216 C217 H21H 121.6 . . ?
C217 C218 C219 121.4(9) . . ?
C217 C218 H21I 119.3 . . ?
C219 C218 H21I 119.3 . . ?
N46 C219 C218 119.2(8) . . ?
N46 C219 C220 115.8(8) . . ?
C218 C219 C220 125.0(9) . . ?
N45 C220 C219 113.2(8) . . ?
N45 C220 C221 122.9(8) . . ?
C219 C220 C221 123.9(8) . . ?
C220 C221 C222 114.0(7) . . ?
C220 C221 H22B 108.8 . . ?
C222 C221 H22B 108.8 . . ?
C220 C221 H22C 108.8 . . ?
C222 C221 H22C 108.8 . . ?
H22B C221 H22C 107.7 . . ?
C223 C222 C229 112.1(7) . . ?
C223 C222 C221 111.4(7) . . ?
C229 C222 C221 107.8(7) . . ?
C223 C222 H22D 108.5 . . ?
C229 C222 H22D 108.5 . . ?
C221 C222 H22D 108.5 . . ?
C224 C223 C228 120.1(9) . . ?
C224 C223 C222 123.7(9) . . ?
C228 C223 C222 116.0(9) . . ?
C223 C224 C225 122.3(9) . . ?
C223 C224 H22E 118.9 . . ?
C225 C224 H22E 118.9 . . ?
C226 C225 C224 116.9(11) . . ?
C226 C225 H22F 121.6 . . ?
C224 C225 H22F 121.6 . . ?
C227 C226 C225 122.9(13) . . ?
C227 C226 H22G 118.6 . . ?
C225 C226 H22G 118.6 . . ?
C226 C227 C228 117.3(14) . . ?
C226 C227 H22H 121.3 . . ?
C228 C227 H22H 121.3 . . ?
C223 C228 C227 120.4(11) . . ?
C223 C228 H22I 119.8 . . ?
C227 C228 H22I 119.8 . . ?
C222 C229 C230 109.9(7) . . ?
C222 C229 H22J 109.7 . . ?
C230 C229 H22J 109.7 . . ?
C222 C229 H22K 109.7 . . ?
C230 C229 H22K 109.7 . . ?
H22J C229 H22K 108.2 . . ?
N47 C230 C231 113.2(7) . . ?
N47 C230 C229 122.5(7) . . ?
C231 C230 C229 124.2(8) . . ?
N48 C231 C232 121.2(8) . . ?
N48 C231 C230 115.1(8) . . ?
C232 C231 C230 123.6(8) . . ?
C231 C232 C233 120.6(9) . . ?
C231 C232 H23C 119.7 . . ?
C233 C232 H23C 119.7 . . ?
C234 C233 C232 116.2(9) . . ?
C234 C233 H23D 121.9 . . ?
C232 C233 H23D 121.9 . . ?
C235 C234 C233 120.4(9) . . ?
C235 C234 H23E 119.8 . . ?
C233 C234 H23E 119.8 . . ?
N48 C235 C234 121.0(9) . . ?
N48 C235 H23F 119.5 . . ?
C234 C235 H23F 119.5 . . ?
N39 C236 C237 120.1(11) . . ?
N39 C236 H23G 119.9 . . ?
C237 C236 H23G 119.9 . . ?
C238 C237 C236 120.4(13) . . ?
C238 C237 H23H 119.8 . . ?
C236 C237 H23H 119.8 . . ?
C237 C238 C239 119.0(13) . . ?
C237 C238 H23I 120.5 . . ?
C239 C238 H23I 120.5 . . ?
C240 C239 C238 120.1(11) . . ?
C240 C239 H23B 119.9 . . ?
C238 C239 H23B 119.9 . . ?
C239 C240 N39 119.3(10) . . ?
C239 C240 C241 127.5(10) . . ?
N39 C240 C241 113.1(9) . . ?
N40 C241 C240 117.3(9) . . ?
N40 C241 C242 120.8(8) . . ?
C240 C241 C242 121.9(9) . . ?
C241 C242 C243 115.4(7) . . ?
C241 C242 H24B 108.4 . . ?
C243 C242 H24B 108.4 . . ?
C241 C242 H24C 108.4 . . ?
C243 C242 H24C 108.4 . . ?
H24B C242 H24C 107.5 . . ?
C250 C243 C244 112.6(7) . . ?
C250 C243 C242 112.9(7) . . ?
C244 C243 C242 110.8(7) . . ?
C250 C243 H24D 106.7 . . ?
C244 C243 H24D 106.7 . . ?
C242 C243 H24D 106.7 . . ?
C245 C244 C249 117.9(10) . . ?
C245 C244 C243 120.9(9) . . ?
C249 C244 C243 120.5(8) . . ?
C244 C245 C246 120.4(10) . . ?
C244 C245 H24E 119.8 . . ?
C246 C245 H24E 119.8 . . ?
C247 C246 C245 122.1(11) . . ?
C247 C246 H24F 119.0 . . ?
C245 C246 H24F 119.0 . . ?
C248 C247 C246 119.9(13) . . ?
C248 C247 H24G 120.1 . . ?
C246 C247 H24G 120.1 . . ?
C247 C248 C249 119.8(12) . . ?
C247 C248 H24H 120.1 . . ?
C249 C248 H24H 120.1 . . ?
C244 C249 C248 119.7(10) . . ?
C244 C249 H24I 120.2 . . ?
C248 C249 H24I 120.2 . . ?
C243 C250 C251 113.3(7) . . ?
C243 C250 H25B 108.9 . . ?
C251 C250 H25B 108.9 . . ?
C243 C250 H25C 108.9 . . ?
C251 C250 H25C 108.9 . . ?
H25B C250 H25C 107.7 . . ?
N37 C251 C252 112.2(8) . . ?
N37 C251 C250 124.0(8) . . ?
C252 C251 C250 123.6(8) . . ?
N38 C252 C251 119.1(8) . . ?
N38 C252 C253 117.0(8) . . ?
C251 C252 C253 123.7(9) . . ?
C254 C253 C252 116.9(9) . . ?
C254 C253 H25D 121.5 . . ?
C252 C253 H25D 121.5 . . ?
C255 C254 C253 124.9(10) . . ?
C255 C254 H25E 117.5 . . ?
C253 C254 H25E 117.5 . . ?
C254 C255 C256 116.8(10) . . ?
C254 C255 H25F 121.6 . . ?
C256 C255 H25F 121.6 . . ?
N38 C256 C255 120.7(9) . . ?
N38 C256 H25G 119.7 . . ?
C255 C256 H25G 119.7 . . ?
N42 C257 C258 124.9(16) . . ?
N42 C257 H25H 117.6 . . ?
C258 C257 H25H 117.6 . . ?
C257 C258 C259 114.4(19) . . ?
C257 C258 H25I 122.8 . . ?
C259 C258 H25I 122.8 . . ?
C260 C259 C258 120.4(18) . . ?
C260 C259 H25K 119.8 . . ?
C258 C259 H25K 119.8 . . ?
C259 C260 C261 116.8(14) . . ?
C259 C260 H26A 121.6 . . ?
C261 C260 H26A 121.6 . . ?
N42 C261 C262 117.6(10) . . ?
N42 C261 C260 118.6(11) . . ?
C262 C261 C260 123.3(11) . . ?
N41 C262 C261 112.3(9) . . ?
N41 C262 C263 121.7(9) . . ?
C261 C262 C263 125.4(9) . . ?
C264 C263 C262 113.8(7) . . ?
C264 C263 H26C 108.8 . . ?
C262 C263 H26C 108.8 . . ?
C264 C263 H26D 108.8 . . ?
C262 C263 H26D 108.8 . . ?
H26C C263 H26D 107.7 . . ?
C265 C264 C263 113.5(7) . . ?
C265 C264 C271 116.1(8) . . ?
C263 C264 C271 108.5(7) . . ?
C265 C264 H26E 106.0 . . ?
C263 C264 H26E 106.0 . . ?
C271 C264 H26E 106.0 . . ?
C266 C265 C270 120.0 . . ?
C266 C265 C264 126.9(9) . . ?
C270 C265 C264 113.0(9) . . ?
C267 C266 C265 120.0 . . ?
C267 C266 H26F 120.0 . . ?
C265 C266 H26F 120.0 . . ?
C266 C267 C268 120.0 . . ?
C266 C267 H26G 120.0 . . ?
C268 C267 H26G 120.0 . . ?
C267 C268 C269 120.0 . . ?
C267 C268 H26H 120.0 . . ?
C269 C268 H26H 120.0 . . ?
C270 C269 C268 120.0 . . ?
C270 C269 H26I 120.0 . . ?
C268 C269 H26I 120.0 . . ?
C269 C270 C265 120.0 . . ?
C269 C270 H27A 120.0 . . ?
C265 C270 H27A 120.0 . . ?
C272 C271 C264 112.3(7) . . ?
C272 C271 H27B 109.2 . . ?
C264 C271 H27B 109.2 . . ?
C272 C271 H27C 109.2 . . ?
C264 C271 H27C 109.2 . . ?
H27B C271 H27C 107.9 . . ?
N44 C272 C273 113.0(8) . . ?
N44 C272 C271 121.1(8) . . ?
C273 C272 C271 125.7(8) . . ?
N43 C273 C274 121.5(9) . . ?
N43 C273 C272 115.2(8) . . ?
C274 C273 C272 123.3(10) . . ?
C273 C274 C275 116.5(10) . . ?
C273 C274 H27D 121.8 . . ?
C275 C274 H27D 121.8 . . ?
C276 C275 C274 119.2(12) . . ?
C276 C275 H27E 120.4 . . ?
C274 C275 H27E 120.4 . . ?
C277 C276 C275 121.9(12) . . ?
C277 C276 H27F 119.1 . . ?
C275 C276 H27F 119.1 . . ?
C276 C277 N43 119.4(10) . . ?
C276 C277 H27G 120.3 . . ?
N43 C277 H27G 120.3 . . ?
O54 C278 O53 128.6(9) . . ?
O54 C278 C279 116.5(8) . . ?
O53 C278 C279 114.8(9) . . ?
C278 C279 H27H 109.5 . . ?
C278 C279 H27I 109.5 . . ?
H27H C279 H27I 109.5 . . ?
C278 C279 H27J 109.5 . . ?
H27H C279 H27J 109.5 . . ?
H27I C279 H27J 109.5 . . ?
O56 C280 O55 123.9(8) . . ?
O56 C280 C281 121.4(9) . . ?
O55 C280 C281 114.6(8) . . ?
C280 C281 H28C 109.5 . . ?
C280 C281 H28D 109.5 . . ?
H28C C281 H28D 109.5 . . ?
C280 C281 H28E 109.5 . . ?
H28C C281 H28E 109.5 . . ?
H28D C281 H28E 109.5 . . ?
O58 C282 O57 128.1(9) . . ?
O58 C282 C283 116.8(9) . . ?
O57 C282 C283 115.0(9) . . ?
C282 C283 H28F 109.5 . . ?
C282 C283 H28G 109.5 . . ?
H28F C283 H28G 109.5 . . ?
C282 C283 H28H 109.5 . . ?
H28F C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
O59 C284 O60 127.3(9) . . ?
O59 C284 C285 119.0(9) . . ?
O60 C284 C285 113.4(9) . . ?
C284 C285 H28I 109.5 . . ?
C284 C285 H28J 109.5 . . ?
H28I C285 H28J 109.5 . . ?
C284 C285 H28K 109.5 . . ?
H28I C285 H28K 109.5 . . ?
H28J C285 H28K 109.5 . . ?
O62 C286 O61 128.1(10) . . ?
O62 C286 C287 117.8(10) . . ?
O61 C286 C287 114.(1) . . ?
C286 C287 H28L 109.5 . . ?
C286 C287 H28M 109.5 . . ?
H28L C287 H28M 109.5 . . ?
C286 C287 H28N 109.5 . . ?
H28L C287 H28N 109.5 . . ?
H28M C287 H28N 109.5 . . ?
O64 C288 O63 122.9(9) . . ?
O64 C288 C289 121.6(9) . . ?
O63 C288 C289 115.5(9) . . ?
C288 C289 H28O 109.5 . . ?
C288 C289 H28P 109.5 . . ?
H28O C289 H28P 109.5 . . ?
C288 C289 H28Q 109.5 . . ?
H28O C289 H28Q 109.5 . . ?
H28P C289 H28Q 109.5 . . ?
O65 C290 O66 133.3(13) . . ?
O65 C290 C291 116.7(12) . . ?
O66 C290 C291 109.9(11) . . ?
C290 C291 H29B 109.5 . . ?
C290 C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C290 C291 H29D 109.5 . . ?
H29B C291 H29D 109.5 . . ?
H29C C291 H29D 109.5 . . ?
O68 C292 O67 129.5(9) . . ?
O68 C292 C293 115.3(9) . . ?
O67 C292 C293 115.2(9) . . ?
C292 C293 H29E 109.5 . . ?
C292 C293 H29F 109.5 . . ?
H29E C293 H29F 109.5 . . ?
C292 C293 H29G 109.5 . . ?
H29E C293 H29G 109.5 . . ?
H29F C293 H29G 109.5 . . ?
O70 C294 O69 126.6(9) . . ?
O70 C294 C295 116.0(9) . . ?
O69 C294 C295 117.4(9) . . ?
C294 C295 H29H 109.5 . . ?
C294 C295 H29I 109.5 . . ?
H29H C295 H29I 109.5 . . ?
C294 C295 H29J 109.5 . . ?
H29H C295 H29J 109.5 . . ?
H29I C295 H29J 109.5 . . ?
O72 C296 O71 125.8(9) . . ?
O72 C296 C297 118.5(9) . . ?
O71 C296 C297 115.7(9) . . ?
C296 C297 H29K 109.5 . . ?
C296 C297 H29L 109.5 . . ?
H29K C297 H29L 109.5 . . ?
C296 C297 H29M 109.5 . . ?
H29K C297 H29M 109.5 . . ?
H29L C297 H29M 109.5 . . ?
O74 C298 O73 127.7(8) . . ?
O74 C298 C299 117.5(8) . . ?
O73 C298 C299 114.5(8) . . ?
C298 C299 H29N 109.5 . . ?
C298 C299 H29O 109.5 . . ?
H29N C299 H29O 109.5 . . ?
C298 C299 H29P 109.5 . . ?
H29N C299 H29P 109.5 . . ?
H29O C299 H29P 109.5 . . ?
O75 C300 O76 127.3(9) . . ?
O75 C300 C151 117.6(9) . . ?
O76 C300 C151 115.0(9) . . ?
C300 C151 H30A 109.5 . . ?
C300 C151 H30B 109.5 . . ?
H30A C151 H30B 109.5 . . ?
C300 C151 H30C 109.5 . . ?
H30A C151 H30C 109.5 . . ?
H30B C151 H30C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_tu38
_database_code_depnum_ccdc_archive 'CCDC 1413392'

_audit_update_record             
;
2015-07-16 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H68 Mn6 N8 O24'
_chemical_formula_sum            'C65 H86 Mn6 N10 O26'
_chemical_formula_weight         1753.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.0232(17)
_cell_length_b                   41.093(4)
_cell_length_c                   13.0506(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.908(2)
_cell_angle_gamma                90.00
_cell_volume                     8027.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       irregular
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3616
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7753
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86150
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9225
_reflns_number_gt                6757
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The asymmetric unit consists of half a Mn6 cluster, one and a half methanol and
 one acetonitrile solvent molecules.  The solvent molecules were disordered and
 could not be modeled properly, thus program SQUEEZE, a part of the PLATON
 package of crystallographic software, was used to calculate the solvent
 disorder area and remove its contribution to the overall intensity data.  Atom
 O12 is protonated with its H atoms obtained from a Difference Fourier map and
 refined freely.  Phenyl ring C9-C14 (C9'-c14') is disordered and refined in two
 parts with their site occupation factors dependently refined.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0783P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9225
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.30996(3) -0.155374(9) 0.43203(3) 0.02695(11) Uani 1 1 d . . .
Mn2 Mn 0.37886(3) -0.084209(9) 0.47855(3) 0.02693(11) Uani 1 1 d . . .
Mn3 Mn 0.17794(3) -0.095409(10) 0.27878(4) 0.03076(12) Uani 1 1 d . . .
O1 O 0.29182(12) -0.11221(4) 0.39807(15) 0.0285(4) Uani 1 1 d . . .
O2 O 0.36585(13) -0.11255(4) 0.62512(15) 0.0305(4) Uani 1 1 d . . .
O3 O 0.45278(12) -0.14833(4) 0.45668(16) 0.0308(4) Uani 1 1 d . . .
O4 O 0.17286(12) -0.16492(5) 0.42254(17) 0.0327(4) Uani 1 1 d . . .
O5 O 0.09618(13) -0.11875(5) 0.36207(17) 0.0363(5) Uani 1 1 d . . .
O6 O 0.28506(13) -0.17381(5) 0.28644(16) 0.0344(4) Uani 1 1 d . . .
O7 O 0.17984(13) -0.13925(5) 0.18358(17) 0.0403(5) Uani 1 1 d . . .
O8 O 0.30873(13) -0.04817(5) 0.50165(17) 0.0355(5) Uani 1 1 d . . .
O9 O 0.17490(14) -0.05084(5) 0.36744(19) 0.0419(5) Uani 1 1 d . . .
O10 O 0.38765(13) -0.06428(5) 0.32932(16) 0.0342(4) Uani 1 1 d . . .
O11 O 0.25550(14) -0.07217(6) 0.19355(18) 0.0441(5) Uani 1 1 d . . .
O12 O 0.05198(15) -0.08226(5) 0.15383(19) 0.0393(5) Uani 1 1 d . . .
H12 H 0.013(3) -0.0932(10) 0.156(3) 0.060(13) Uiso 1 1 d . . .
N1 N 0.34191(15) -0.20013(5) 0.50532(19) 0.0291(5) Uani 1 1 d . . .
N2 N 0.35231(15) -0.14335(5) 0.59269(19) 0.0276(5) Uani 1 1 d . . .
N3 N 0.47495(14) -0.11823(5) 0.49220(18) 0.0271(5) Uani 1 1 d . . .
N4 N 0.49302(15) -0.06001(5) 0.56761(18) 0.0291(5) Uani 1 1 d . . .
C1 C 0.33918(19) -0.22847(7) 0.4545(3) 0.0352(6) Uani 1 1 d . . .
H1A H 0.3244 -0.2285 0.3772 0.042 Uiso 1 1 calc R . .
C2 C 0.3570(2) -0.25787(7) 0.5096(3) 0.0406(7) Uani 1 1 d . . .
H2A H 0.3550 -0.2777 0.4714 0.049 Uiso 1 1 calc R . .
C3 C 0.3777(2) -0.25760(7) 0.6222(3) 0.0380(7) Uani 1 1 d . . .
H3A H 0.3890 -0.2775 0.6621 0.046 Uiso 1 1 calc R . .
C4 C 0.38179(18) -0.22845(7) 0.6763(2) 0.0326(6) Uani 1 1 d . . .
H4A H 0.3964 -0.2281 0.7536 0.039 Uiso 1 1 calc R . .
C5 C 0.36429(17) -0.19961(6) 0.6163(2) 0.0290(6) Uani 1 1 d . . .
C6 C 0.37195(17) -0.16684(6) 0.6643(2) 0.0276(6) Uani 1 1 d . . .
C7 C 0.40384(18) -0.15945(7) 0.7846(2) 0.0300(6) Uani 1 1 d . A .
H7A H 0.4521 -0.1430 0.8023 0.036 Uiso 1 1 calc R . .
H7B H 0.4290 -0.1795 0.8264 0.036 Uiso 1 1 calc R . .
C8 C 0.32864(18) -0.14664(7) 0.8201(2) 0.0304(6) Uani 1 1 d . . .
H8A H 0.2953 -0.1290 0.7692 0.037 Uiso 0.477(12) 1 calc PR A 1
H8B H 0.3040 -0.1272 0.7728 0.037 Uiso 0.523(12) 1 d PR A 2
C9 C 0.2659(3) -0.17486(10) 0.8163(4) 0.0280(16) Uiso 0.477(12) 1 d PG A 1
C10 C 0.1797(3) -0.17238(12) 0.7399(4) 0.0360(17) Uiso 0.477(12) 1 d PG A 1
H10A H 0.1620 -0.1534 0.6957 0.043 Uiso 0.477(12) 1 calc PR A 1
C11 C 0.1192(3) -0.19764(15) 0.7281(4) 0.049(2) Uiso 0.477(12) 1 d PG A 1
H11A H 0.0603 -0.1959 0.6758 0.059 Uiso 0.477(12) 1 calc PR A 1
C12 C 0.1451(4) -0.22538(13) 0.7927(5) 0.041(2) Uiso 0.477(12) 1 d PG A 1
H12A H 0.1038 -0.2426 0.7846 0.049 Uiso 0.477(12) 1 calc PR A 1
C13 C 0.2313(4) -0.22786(10) 0.8691(5) 0.0422(19) Uiso 0.477(12) 1 d PG A 1
H13A H 0.2490 -0.2468 0.9132 0.051 Uiso 0.477(12) 1 calc PR A 1
C14' C 0.2918(3) -0.20260(11) 0.8809(5) 0.0379(17) Uiso 0.477(12) 1 d PG A 1
H14A H 0.3507 -0.2043 0.9332 0.045 Uiso 0.477(12) 1 calc PR A 1
C9' C 0.2495(3) -0.17039(10) 0.7987(4) 0.0316(16) Uiso 0.523(12) 1 d PG A 2
C10' C 0.1633(3) -0.16237(13) 0.7305(4) 0.0460(17) Uiso 0.523(12) 1 d PG A 2
H10B H 0.1517 -0.1418 0.6949 0.055 Uiso 0.523(12) 1 calc PR A 2
C11' C 0.0940(3) -0.18444(16) 0.7143(4) 0.059(2) Uiso 0.523(12) 1 d PG A 2
H11B H 0.0350 -0.1790 0.6677 0.071 Uiso 0.523(12) 1 calc PR A 2
C12' C 0.1109(4) -0.21453(14) 0.7664(5) 0.050(2) Uiso 0.523(12) 1 d PG A 2
H12B H 0.0636 -0.2296 0.7554 0.060 Uiso 0.523(12) 1 calc PR A 2
C13' C 0.1972(4) -0.22255(10) 0.8346(5) 0.0440(18) Uiso 0.523(12) 1 d PG A 2
H13B H 0.2088 -0.2431 0.8702 0.053 Uiso 0.523(12) 1 calc PR A 2
C14 C 0.2664(3) -0.20048(11) 0.8507(5) 0.0410(16) Uiso 0.523(12) 1 d PG A 2
H14B H 0.3254 -0.2060 0.8973 0.049 Uiso 0.523(12) 1 calc PR A 2
C15 C 0.63368(18) -0.13368(7) 0.5610(2) 0.0307(6) Uani 1 1 d . . .
H15A H 0.6821 -0.1227 0.5440 0.037 Uiso 1 1 calc R . .
H15B H 0.6129 -0.1523 0.5100 0.037 Uiso 1 1 calc R . .
C16 C 0.55776(17) -0.11030(6) 0.5423(2) 0.0272(6) Uani 1 1 d . . .
C17 C 0.57025(18) -0.07685(6) 0.5847(2) 0.0282(6) Uani 1 1 d . . .
C18 C 0.6533(2) -0.06267(7) 0.6393(2) 0.0342(6) Uani 1 1 d . . .
H18A H 0.7067 -0.0748 0.6530 0.041 Uiso 1 1 calc R . .
C19 C 0.6564(2) -0.03041(7) 0.6735(2) 0.0397(7) Uani 1 1 d . . .
H19A H 0.7123 -0.0202 0.7100 0.048 Uiso 1 1 calc R . .
C20 C 0.5787(2) -0.01359(7) 0.6544(3) 0.0429(7) Uani 1 1 d . . .
H20A H 0.5802 0.0085 0.6765 0.051 Uiso 1 1 calc R . .
C21 C 0.4975(2) -0.02910(7) 0.6024(2) 0.0343(6) Uani 1 1 d . . .
H21A H 0.4437 -0.0175 0.5912 0.041 Uiso 1 1 calc R . .
C22 C 0.10479(18) -0.14727(7) 0.4022(2) 0.0315(6) Uani 1 1 d . . .
C23 C 0.0259(2) -0.16104(9) 0.4229(4) 0.0650(12) Uani 1 1 d . . .
H23A H 0.0415 -0.1824 0.4583 0.098 Uiso 1 1 calc R . .
H23B H -0.0241 -0.1635 0.3531 0.098 Uiso 1 1 calc R . .
H23C H 0.0085 -0.1463 0.4710 0.098 Uiso 1 1 calc R . .
C24 C 0.2284(2) -0.16332(8) 0.1951(3) 0.0378(7) Uani 1 1 d . . .
C25 C 0.2220(3) -0.18296(11) 0.0956(3) 0.0672(12) Uani 1 1 d . . .
H25A H 0.2115 -0.1684 0.0328 0.101 Uiso 1 1 calc R . .
H25B H 0.1724 -0.1984 0.0795 0.101 Uiso 1 1 calc R . .
H25C H 0.2779 -0.1949 0.1095 0.101 Uiso 1 1 calc R . .
C26 C 0.2297(2) -0.03793(7) 0.4502(3) 0.0375(7) Uani 1 1 d . . .
C27 C 0.2026(3) -0.00738(9) 0.4953(4) 0.0626(11) Uani 1 1 d . . .
H27A H 0.1673 0.0066 0.4344 0.094 Uiso 1 1 calc R . .
H27B H 0.2563 0.0043 0.5410 0.094 Uiso 1 1 calc R . .
H27C H 0.1668 -0.0133 0.5397 0.094 Uiso 1 1 calc R . .
C28 C 0.33725(19) -0.06612(6) 0.2289(2) 0.0310(6) Uani 1 1 d . . .
C29 C 0.3804(2) -0.05945(9) 0.1460(3) 0.0446(8) Uani 1 1 d . . .
H29A H 0.3350 -0.0601 0.0720 0.067 Uiso 1 1 calc R . .
H29B H 0.4260 -0.0760 0.1523 0.067 Uiso 1 1 calc R . .
H29C H 0.4083 -0.0379 0.1595 0.067 Uiso 1 1 calc R . .
C30 C 0.0328(4) -0.05064(15) 0.1089(5) 0.1076(19) Uani 1 1 d . . .
H30A H 0.0074 -0.0521 0.0287 0.161 Uiso 1 1 calc R . .
H30B H 0.0880 -0.0378 0.1308 0.161 Uiso 1 1 calc R . .
H30C H -0.0102 -0.0401 0.1359 0.161 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.8262(18) . ?
Mn1 O6 1.950(2) . ?
Mn1 N2 2.021(2) . ?
Mn1 N1 2.052(2) . ?
Mn1 O4 2.1910(19) . ?
Mn1 O3 2.2134(19) . ?
Mn1 Mn2 3.1082(6) . ?
Mn2 O1 1.8238(18) . ?
Mn2 O8 1.9464(19) . ?
Mn2 N3 2.040(2) . ?
Mn2 N4 2.042(2) . ?
Mn2 O10 2.163(2) . ?
Mn2 O2 2.3115(19) . ?
Mn3 O1 2.0500(18) . ?
Mn3 O12 2.162(2) . ?
Mn3 O11 2.163(2) . ?
Mn3 O9 2.176(2) . ?
Mn3 O7 2.195(2) . ?
Mn3 O5 2.199(2) . ?
O2 N2 1.328(3) . ?
O3 N3 1.324(3) . ?
O4 C22 1.257(3) . ?
O5 C22 1.271(3) . ?
O6 C24 1.288(4) . ?
O7 C24 1.234(4) . ?
O8 C26 1.275(4) . ?
O9 C26 1.242(4) . ?
O10 C28 1.273(3) . ?
O11 C28 1.249(3) . ?
O12 C30 1.414(6) . ?
O12 H12 0.77(4) . ?
N1 C1 1.333(4) . ?
N1 C5 1.363(4) . ?
N2 C6 1.301(3) . ?
N3 C16 1.294(3) . ?
N4 C21 1.342(4) . ?
N4 C17 1.365(4) . ?
C1 C2 1.383(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.386(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.393(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.472(4) . ?
C6 C7 1.499(4) . ?
C7 C8 1.530(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.524(4) . ?
C8 C9' 1.545(4) . ?
C8 C15 1.546(4) 2_656 ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C9 C10 1.3900 . ?
C9 C14' 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 C14' 1.3900 . ?
C13 H13A 0.9500 . ?
C14' H14A 0.9500 . ?
C9' C10' 1.3900 . ?
C9' C14 1.3900 . ?
C10' C11' 1.3900 . ?
C10' H10B 0.9500 . ?
C11' C12' 1.3900 . ?
C11' H11B 0.9500 . ?
C12' C13' 1.3900 . ?
C12' H12B 0.9500 . ?
C13' C14 1.3900 . ?
C13' H13B 0.9500 . ?
C14 H14B 0.9500 . ?
C15 C16 1.500(4) . ?
C15 C8 1.546(4) 2_656 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.469(4) . ?
C17 C18 1.393(4) . ?
C18 C19 1.394(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.366(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.389(4) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.495(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.502(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.514(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.503(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O6 100.44(9) . . ?
O1 Mn1 N2 88.85(9) . . ?
O6 Mn1 N2 169.11(9) . . ?
O1 Mn1 N1 167.26(9) . . ?
O6 Mn1 N1 92.08(9) . . ?
N2 Mn1 N1 78.46(9) . . ?
O1 Mn1 O4 95.21(8) . . ?
O6 Mn1 O4 91.31(8) . . ?
N2 Mn1 O4 93.50(8) . . ?
N1 Mn1 O4 86.80(8) . . ?
O1 Mn1 O3 88.57(7) . . ?
O6 Mn1 O3 91.94(8) . . ?
N2 Mn1 O3 82.55(8) . . ?
N1 Mn1 O3 88.65(8) . . ?
O4 Mn1 O3 174.50(8) . . ?
O1 Mn1 Mn2 31.60(6) . . ?
O6 Mn1 Mn2 119.39(6) . . ?
N2 Mn1 Mn2 66.62(6) . . ?
N1 Mn1 Mn2 137.75(6) . . ?
O4 Mn1 Mn2 117.30(5) . . ?
O3 Mn1 Mn2 64.65(5) . . ?
O1 Mn2 O8 101.78(8) . . ?
O1 Mn2 N3 90.93(8) . . ?
O8 Mn2 N3 165.33(9) . . ?
O1 Mn2 N4 168.72(9) . . ?
O8 Mn2 N4 89.47(9) . . ?
N3 Mn2 N4 77.82(9) . . ?
O1 Mn2 O10 90.14(8) . . ?
O8 Mn2 O10 94.49(8) . . ?
N3 Mn2 O10 92.77(8) . . ?
N4 Mn2 O10 89.73(8) . . ?
O1 Mn2 O2 83.25(7) . . ?
O8 Mn2 O2 91.58(8) . . ?
N3 Mn2 O2 82.56(8) . . ?
N4 Mn2 O2 95.81(8) . . ?
O10 Mn2 O2 171.82(7) . . ?
O1 Mn2 Mn1 31.64(6) . . ?
O8 Mn2 Mn1 124.17(6) . . ?
N3 Mn2 Mn1 64.96(6) . . ?
N4 Mn2 Mn1 138.85(7) . . ?
O10 Mn2 Mn1 108.24(5) . . ?
O2 Mn2 Mn1 63.70(5) . . ?
O1 Mn3 O12 174.38(8) . . ?
O1 Mn3 O11 91.15(8) . . ?
O12 Mn3 O11 93.14(8) . . ?
O1 Mn3 O9 93.58(8) . . ?
O12 Mn3 O9 89.93(8) . . ?
O11 Mn3 O9 91.59(9) . . ?
O1 Mn3 O7 88.00(7) . . ?
O12 Mn3 O7 88.62(8) . . ?
O11 Mn3 O7 86.83(9) . . ?
O9 Mn3 O7 177.80(9) . . ?
O1 Mn3 O5 90.21(7) . . ?
O12 Mn3 O5 85.49(8) . . ?
O11 Mn3 O5 178.63(8) . . ?
O9 Mn3 O5 88.50(8) . . ?
O7 Mn3 O5 93.04(8) . . ?
Mn2 O1 Mn1 116.76(10) . . ?
Mn2 O1 Mn3 121.02(9) . . ?
Mn1 O1 Mn3 122.20(9) . . ?
N2 O2 Mn2 105.62(14) . . ?
N3 O3 Mn1 107.89(14) . . ?
C22 O4 Mn1 133.29(18) . . ?
C22 O5 Mn3 127.59(18) . . ?
C24 O6 Mn1 127.11(19) . . ?
C24 O7 Mn3 136.4(2) . . ?
C26 O8 Mn2 133.59(19) . . ?
C26 O9 Mn3 132.77(19) . . ?
C28 O10 Mn2 133.11(18) . . ?
C28 O11 Mn3 128.12(19) . . ?
C30 O12 Mn3 123.3(3) . . ?
C30 O12 H12 119(3) . . ?
Mn3 O12 H12 112(3) . . ?
C1 N1 C5 119.5(2) . . ?
C1 N1 Mn1 126.3(2) . . ?
C5 N1 Mn1 114.13(17) . . ?
C6 N2 O2 120.5(2) . . ?
C6 N2 Mn1 117.98(18) . . ?
O2 N2 Mn1 121.32(16) . . ?
C16 N3 O3 120.7(2) . . ?
C16 N3 Mn2 118.53(18) . . ?
O3 N3 Mn2 120.65(16) . . ?
C21 N4 C17 119.2(2) . . ?
C21 N4 Mn2 125.63(19) . . ?
C17 N4 Mn2 114.96(17) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 118.1(3) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 H2A 120.9 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 120.5(2) . . ?
N1 C5 C6 114.6(2) . . ?
C4 C5 C6 124.8(3) . . ?
N2 C6 C5 114.3(2) . . ?
N2 C6 C7 120.4(2) . . ?
C5 C6 C7 125.2(2) . . ?
C6 C7 C8 112.1(2) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 C9' 12.6(3) . . ?
C7 C8 C9' 114.3(3) . . ?
C9 C8 C15 108.1(3) . 2_656 ?
C7 C8 C15 110.8(2) . 2_656 ?
C9' C8 C15 113.6(3) . 2_656 ?
C9 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C9' C8 H8A 97.4 . . ?
C15 C8 H8A 109.9 2_656 . ?
C9 C8 H8B 118.5 . . ?
C7 C8 H8B 105.6 . . ?
C9' C8 H8B 106.0 . . ?
C15 C8 H8B 105.7 2_656 . ?
H8A C8 H8B 8.6 . . ?
C10 C9 C14' 120.0 . . ?
C10 C9 C8 116.3(3) . . ?
C14' C9 C8 123.7(3) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14' C13 C12 120.0 . . ?
C14' C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14' C9 120.0 . . ?
C13 C14' H14A 120.0 . . ?
C9 C14' H14A 120.0 . . ?
C10' C9' C14 120.0 . . ?
C10' C9' C8 122.0(3) . . ?
C14 C9' C8 118.0(3) . . ?
C11' C10' C9' 120.0 . . ?
C11' C10' H10B 120.0 . . ?
C9' C10' H10B 120.0 . . ?
C10' C11' C12' 120.0 . . ?
C10' C11' H11B 120.0 . . ?
C12' C11' H11B 120.0 . . ?
C11' C12' C13' 120.0 . . ?
C11' C12' H12B 120.0 . . ?
C13' C12' H12B 120.0 . . ?
C14 C13' C12' 120.0 . . ?
C14 C13' H13B 120.0 . . ?
C12' C13' H13B 120.0 . . ?
C13' C14 C9' 120.0 . . ?
C13' C14 H14B 120.0 . . ?
C9' C14 H14B 120.0 . . ?
C16 C15 C8 112.8(2) . 2_656 ?
C16 C15 H15A 109.0 . . ?
C8 C15 H15A 109.0 2_656 . ?
C16 C15 H15B 109.0 . . ?
C8 C15 H15B 109.0 2_656 . ?
H15A C15 H15B 107.8 . . ?
N3 C16 C17 113.8(2) . . ?
N3 C16 C15 123.1(2) . . ?
C17 C16 C15 123.0(2) . . ?
N4 C17 C18 121.1(2) . . ?
N4 C17 C16 114.8(2) . . ?
C18 C17 C16 124.1(3) . . ?
C17 C18 C19 118.7(3) . . ?
C17 C18 H18A 120.7 . . ?
C19 C18 H18A 120.7 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
N4 C21 C20 121.8(3) . . ?
N4 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
O4 C22 O5 125.3(3) . . ?
O4 C22 C23 118.0(3) . . ?
O5 C22 C23 116.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O7 C24 O6 125.9(3) . . ?
O7 C24 C25 118.7(3) . . ?
O6 C24 C25 115.4(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O9 C26 O8 125.3(3) . . ?
O9 C26 C27 118.8(3) . . ?
O8 C26 C27 115.9(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O11 C28 O10 126.0(3) . . ?
O11 C28 C29 117.5(3) . . ?
O10 C28 C29 116.4(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O12 C30 H30A 109.5 . . ?
O12 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O12 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.077


# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 0.077 0.250 252 67 ' '
2 1.000 0.297 0.250 135 31 ' '
3 0.500 0.203 -0.250 135 31 ' '
4 0.500 0.423 -0.250 252 67 ' '
5 0.500 0.577 0.250 252 67 ' '
6 0.500 0.797 0.250 135 31 ' '
7 0.000 0.703 -0.250 135 31 ' '
8 0.000 0.923 -0.250 252 67 ' '
_platon_squeeze_details          
; 
;

####################################################################### 
# 
# 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_tu42
_database_code_depnum_ccdc_archive 'CCDC 1413393'

_audit_update_record             
;
2015-07-16 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C68 H70 N10 O30 Cl2 Mn6, 2(C4 H10 O1), 4(C H2 Cl2)'
_chemical_formula_sum            'C80 H98 Cl10 Mn6 N10 O32'
_chemical_formula_weight         2395.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.7797(18)
_cell_length_b                   16.9615(18)
_cell_length_c                   20.538(4)
_cell_angle_alpha                93.849(3)
_cell_angle_beta                 105.068(3)
_cell_angle_gamma                116.263(2)
_cell_volume                     4948.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      21.15

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7590
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48430
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         21.24
_reflns_number_total             10839
_reflns_number_gt                7710
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2 DUO(Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The asymmetric unit consists of a Mn6 cluster dication, two perchlorate anions,
 two ether and four dichloromethane solvent molecules.  Both anions were
 disordered. In one case it was resolved in two parts while in the second case
 the minor and major parts shred atom O23.  The solvent molecules were
 disordered and could not be modeled properly, thus program SQUEEZE, a part of
 the PLATON package of crystallographic software, was used to calculate the
 solvent disorder area and remove its contribution to the overall intensity
 data.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1344P)²+2.6462P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10839
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2163
_refine_ls_wR_factor_gt          0.2028
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.13647(8) 0.13905(7) -0.45737(5) 0.0266(3) Uani 1 1 d . . .
Mn2 Mn -0.15646(8) 0.30363(8) -0.39764(5) 0.0271(3) Uani 1 1 d . . .
Mn3 Mn -0.24171(8) 0.22483(8) -0.56546(5) 0.0285(3) Uani 1 1 d . . .
Mn4 Mn 0.18684(8) 0.50522(8) -0.10958(5) 0.0276(3) Uani 1 1 d . . .
Mn5 Mn 0.23806(8) 0.35713(8) -0.05687(5) 0.0288(3) Uani 1 1 d . . .
Mn6 Mn 0.29055(8) 0.53391(8) 0.05590(6) 0.0309(3) Uani 1 1 d . . .
O1 O -0.1805(3) 0.2227(3) -0.4770(2) 0.0275(12) Uani 1 1 d . . .
O2 O -0.0136(3) 0.3163(3) -0.3670(2) 0.0249(12) Uani 1 1 d . . .
O3 O -0.1917(3) 0.1258(3) -0.3727(2) 0.0302(13) Uani 1 1 d . . .
O4 O -0.0720(4) 0.1695(3) -0.5385(2) 0.0290(13) Uani 1 1 d . . .
O5 O -0.1372(4) 0.2430(3) -0.5980(2) 0.0281(12) Uani 1 1 d . . .
O6 O -0.2410(4) 0.0305(3) -0.5168(3) 0.0374(14) Uani 1 1 d . . .
O7 O -0.3044(4) 0.0800(4) -0.6022(3) 0.0404(14) Uani 1 1 d . . .
O8 O -0.1136(4) 0.4150(3) -0.4290(3) 0.0335(13) Uani 1 1 d . . .
O9 O -0.1856(4) 0.3712(4) -0.5427(3) 0.0340(13) Uani 1 1 d . . .
O10 O -0.3024(4) 0.2720(4) -0.4319(3) 0.0413(14) Uani 1 1 d . . .
O11 O -0.3541(4) 0.2065(4) -0.5455(2) 0.0385(14) Uani 1 1 d . . .
O12 O 0.2404(3) 0.4683(3) -0.0338(2) 0.0271(12) Uani 1 1 d . . .
O13 O 0.2815(3) 0.4073(3) -0.1436(2) 0.0292(12) Uani 1 1 d . . .
O14 O 0.0742(3) 0.3647(3) -0.1419(2) 0.0275(12) Uani 1 1 d . . .
O15 O 0.1114(4) 0.5437(4) -0.0743(2) 0.0332(13) Uani 1 1 d . . .
O16 O 0.1920(4) 0.5902(4) 0.0378(3) 0.0381(14) Uani 1 1 d . . .
O17 O 0.3090(4) 0.6375(4) -0.0746(3) 0.0369(14) Uani 1 1 d . . .
O18 O 0.3791(4) 0.6402(4) 0.0361(3) 0.0387(14) Uani 1 1 d . . .
O19 O 0.1848(4) 0.3135(4) 0.0261(3) 0.0375(14) Uani 1 1 d . . .
O20 O 0.2051(4) 0.4372(4) 0.0887(3) 0.0365(14) Uani 1 1 d . . .
O21 O 0.3626(4) 0.3847(4) -0.0037(3) 0.0377(14) Uani 1 1 d . . .
O22 O 0.3956(4) 0.4889(4) 0.0855(3) 0.0408(14) Uani 1 1 d . . .
N1 N -0.0605(5) 0.0745(4) -0.4268(3) 0.0280(16) Uani 1 1 d . . .
N2 N -0.0185(4) 0.2376(4) -0.3870(3) 0.0232(15) Uani 1 1 d . . .
N3 N -0.1467(4) 0.3643(5) -0.3055(3) 0.0323(16) Uani 1 1 d . . .
N4 N -0.1828(4) 0.2044(4) -0.3456(3) 0.0278(15) Uani 1 1 d . . .
N5 N -0.3105(5) 0.2291(4) -0.6648(3) 0.0319(16) Uani 1 1 d . . .
N6 N 0.2454(4) 0.4594(4) -0.1664(3) 0.0267(15) Uani 1 1 d . . .
N7 N 0.1505(4) 0.5427(4) -0.1990(3) 0.0283(16) Uani 1 1 d . . .
N8 N 0.1096(4) 0.3096(5) -0.1262(3) 0.0271(16) Uani 1 1 d . . .
N9 N 0.2041(5) 0.2268(4) -0.0913(3) 0.0322(16) Uani 1 1 d . . .
N10 N 0.3451(5) 0.6095(5) 0.1566(3) 0.0391(18) Uani 1 1 d . . .
C1 C -0.0864(6) -0.0124(5) -0.4499(4) 0.034(2) Uani 1 1 d . . .
H1A H -0.1487 -0.0507 -0.4798 0.040 Uiso 1 1 calc R . .
C2 C -0.0251(7) -0.0483(6) -0.4315(4) 0.044(2) Uani 1 1 d . . .
H2A H -0.0445 -0.1094 -0.4493 0.053 Uiso 1 1 calc R . .
C3 C 0.0635(7) 0.0070(6) -0.3873(4) 0.039(2) Uani 1 1 d . . .
H3A H 0.1061 -0.0162 -0.3737 0.047 Uiso 1 1 calc R . .
C4 C 0.0920(6) 0.0957(6) -0.3620(4) 0.038(2) Uani 1 1 d . . .
H4A H 0.1536 0.1338 -0.3311 0.046 Uiso 1 1 calc R . .
C5 C 0.0287(5) 0.1285(5) -0.3827(4) 0.0252(18) Uani 1 1 d . . .
C6 C 0.0483(5) 0.2205(5) -0.3583(3) 0.0204(17) Uani 1 1 d . . .
C7 C 0.1352(5) 0.2895(5) -0.3045(3) 0.0263(18) Uani 1 1 d . . .
H7A H 0.1700 0.2600 -0.2801 0.032 Uiso 1 1 calc R . .
H7B H 0.1182 0.3174 -0.2703 0.032 Uiso 1 1 calc R . .
C8 C 0.1995(5) 0.3633(5) -0.3347(4) 0.0304(19) Uani 1 1 d . . .
H8A H 0.1603 0.3858 -0.3645 0.037 Uiso 1 1 calc R . .
C9 C 0.2408(5) 0.3283(5) -0.3796(4) 0.0284(19) Uani 1 1 d . . .
C10 C 0.2001(6) 0.3049(5) -0.4496(4) 0.034(2) Uani 1 1 d . . .
H10A H 0.1475 0.3133 -0.4702 0.041 Uiso 1 1 calc R . .
C11 C 0.2344(7) 0.2692(6) -0.4909(5) 0.046(2) Uani 1 1 d . . .
H11A H 0.2033 0.2507 -0.5393 0.056 Uiso 1 1 calc R . .
C12 C 0.3123(7) 0.2601(6) -0.4633(5) 0.050(2) Uani 1 1 d . . .
H12A H 0.3358 0.2360 -0.4920 0.060 Uiso 1 1 calc R . .
C13 C 0.3558(7) 0.2864(6) -0.3937(5) 0.061(3) Uani 1 1 d . . .
H13A H 0.4118 0.2831 -0.3737 0.073 Uiso 1 1 calc R . .
C14 C 0.3185(7) 0.3182(6) -0.3515(4) 0.052(3) Uani 1 1 d . . .
H14A H 0.3472 0.3331 -0.3028 0.063 Uiso 1 1 calc R . .
C15 C 0.2772(5) 0.4435(5) -0.2754(4) 0.0294(19) Uani 1 1 d . . .
H15A H 0.3211 0.4245 -0.2481 0.035 Uiso 1 1 calc R . .
H15B H 0.3132 0.4933 -0.2957 0.035 Uiso 1 1 calc R . .
C16 C 0.2389(5) 0.4778(5) -0.2275(4) 0.0246(18) Uani 1 1 d . . .
C17 C 0.1870(5) 0.5250(5) -0.2480(4) 0.0272(19) Uani 1 1 d . . .
C18 C 0.1705(6) 0.5506(5) -0.3105(4) 0.035(2) Uani 1 1 d . . .
H18A H 0.1949 0.5379 -0.3443 0.042 Uiso 1 1 calc R . .
C19 C 0.1185(6) 0.5945(5) -0.3229(4) 0.038(2) Uani 1 1 d . . .
H19A H 0.1067 0.6123 -0.3657 0.046 Uiso 1 1 calc R . .
C20 C 0.0825(7) 0.6135(6) -0.2741(4) 0.044(2) Uani 1 1 d . . .
H20A H 0.0458 0.6434 -0.2829 0.053 Uiso 1 1 calc R . .
C21 C 0.1018(6) 0.5873(5) -0.2124(4) 0.034(2) Uani 1 1 d . . .
H21A H 0.0794 0.6018 -0.1778 0.040 Uiso 1 1 calc R . .
C22 C -0.1291(5) 0.4509(6) -0.2903(4) 0.036(2) Uani 1 1 d . . .
H22A H -0.1185 0.4878 -0.3233 0.044 Uiso 1 1 calc R . .
C23 C -0.1268(6) 0.4851(6) -0.2259(4) 0.045(2) Uani 1 1 d . . .
H23A H -0.1145 0.5456 -0.2150 0.054 Uiso 1 1 calc R . .
C24 C -0.1420(6) 0.4325(7) -0.1784(4) 0.049(3) Uani 1 1 d . . .
H24A H -0.1390 0.4565 -0.1342 0.059 Uiso 1 1 calc R . .
C25 C -0.1621(6) 0.3433(6) -0.1953(4) 0.042(2) Uani 1 1 d . . .
H25A H -0.1738 0.3056 -0.1630 0.050 Uiso 1 1 calc R . .
C26 C -0.1647(5) 0.3105(6) -0.2594(4) 0.030(2) Uani 1 1 d . . .
C27 C -0.1841(5) 0.2191(5) -0.2838(4) 0.0300(19) Uani 1 1 d . . .
C28 C -0.1982(6) 0.1518(6) -0.2387(4) 0.037(2) Uani 1 1 d . . .
H28A H -0.2238 0.0914 -0.2674 0.044 Uiso 1 1 calc R . .
H28B H -0.2448 0.1502 -0.2167 0.044 Uiso 1 1 calc R . .
C29 C -0.1047(6) 0.1744(6) -0.1813(4) 0.039(2) Uani 1 1 d . . .
H29A H -0.0848 0.2313 -0.1489 0.047 Uiso 1 1 calc R . .
C30 C -0.1154(6) 0.1007(6) -0.1392(4) 0.043(2) Uani 1 1 d . . .
C31 C -0.1546(10) 0.0130(8) -0.1699(6) 0.104(5) Uani 1 1 d . . .
H31A H -0.1824 -0.0050 -0.2186 0.125 Uiso 1 1 calc R . .
C32 C -0.1547(13) -0.0509(9) -0.1311(7) 0.130(6) Uani 1 1 d . . .
H32A H -0.1780 -0.1115 -0.1530 0.156 Uiso 1 1 calc R . .
C33 C -0.1207(10) -0.0251(10) -0.0604(7) 0.095(4) Uani 1 1 d . . .
H33A H -0.1252 -0.0693 -0.0335 0.114 Uiso 1 1 calc R . .
C34 C -0.0814(7) 0.0610(9) -0.0289(5) 0.072(3) Uani 1 1 d . . .
H34A H -0.0553 0.0783 0.0200 0.086 Uiso 1 1 calc R . .
C35 C -0.0791(7) 0.1251(7) -0.0684(4) 0.055(3) Uani 1 1 d . . .
H35A H -0.0522 0.1863 -0.0463 0.065 Uiso 1 1 calc R . .
C36 C -0.0268(5) 0.1903(5) -0.2131(4) 0.0294(19) Uani 1 1 d . . .
H36A H -0.0418 0.1329 -0.2413 0.035 Uiso 1 1 calc R . .
H36B H -0.0244 0.2331 -0.2439 0.035 Uiso 1 1 calc R . .
C37 C 0.0666(5) 0.2267(5) -0.1592(4) 0.0271(19) Uani 1 1 d . . .
C38 C 0.1160(6) 0.1763(6) -0.1387(4) 0.032(2) Uani 1 1 d . . .
C39 C 0.0824(7) 0.0864(6) -0.1622(5) 0.050(2) Uani 1 1 d . . .
H39A H 0.0213 0.0516 -0.1948 0.060 Uiso 1 1 calc R . .
C40 C 0.1376(9) 0.0460(7) -0.1386(5) 0.071(3) Uani 1 1 d . . .
H40A H 0.1158 -0.0159 -0.1553 0.085 Uiso 1 1 calc R . .
C41 C 0.2245(8) 0.0985(7) -0.0902(5) 0.058(3) Uani 1 1 d . . .
H41A H 0.2633 0.0726 -0.0724 0.070 Uiso 1 1 calc R . .
C42 C 0.2548(7) 0.1860(7) -0.0679(4) 0.053(3) Uani 1 1 d . . .
H42A H 0.3149 0.2206 -0.0340 0.064 Uiso 1 1 calc R . .
C43 C -0.2931(6) 0.2025(6) -0.7199(4) 0.046(2) Uani 1 1 d . . .
H43A H -0.2559 0.1729 -0.7148 0.055 Uiso 1 1 calc R . .
C44 C -0.3278(7) 0.2168(7) -0.7842(4) 0.058(3) Uani 1 1 d . . .
H44A H -0.3127 0.1989 -0.8221 0.070 Uiso 1 1 calc R . .
C45 C -0.3830(7) 0.2561(7) -0.7930(4) 0.057(3) Uani 1 1 d . . .
H45A H -0.4069 0.2666 -0.8369 0.069 Uiso 1 1 calc R . .
C46 C -0.4047(6) 0.2811(7) -0.7367(4) 0.050(2) Uani 1 1 d . . .
H46A H -0.4449 0.3074 -0.7414 0.060 Uiso 1 1 calc R . .
C47 C -0.3656(6) 0.2663(6) -0.6739(4) 0.041(2) Uani 1 1 d . . .
H47A H -0.3792 0.2840 -0.6350 0.049 Uiso 1 1 calc R . .
C48 C -0.0785(5) 0.2126(5) -0.5852(4) 0.0224(18) Uani 1 1 d . . .
C49 C -0.0146(6) 0.2347(6) -0.6271(4) 0.036(2) Uani 1 1 d . . .
H49A H 0.0273 0.2085 -0.6134 0.055 Uiso 1 1 calc R . .
H49B H 0.0228 0.3001 -0.6197 0.055 Uiso 1 1 calc R . .
H49C H -0.0517 0.2099 -0.6761 0.055 Uiso 1 1 calc R . .
C50 C -0.3002(5) 0.0191(6) -0.5748(4) 0.037(2) Uani 1 1 d . . .
C51 C -0.3637(7) -0.0785(6) -0.6123(5) 0.059(3) Uani 1 1 d . . .
H51A H -0.4067 -0.0814 -0.6562 0.089 Uiso 1 1 calc R . .
H51B H -0.4000 -0.1118 -0.5837 0.089 Uiso 1 1 calc R . .
H51C H -0.3253 -0.1052 -0.6212 0.089 Uiso 1 1 calc R . .
C52 C -0.1346(6) 0.4308(5) -0.4890(4) 0.0294(19) Uani 1 1 d . . .
C53 C -0.0943(7) 0.5280(5) -0.4934(4) 0.043(2) Uani 1 1 d . . .
H53A H -0.1138 0.5326 -0.5417 0.065 Uiso 1 1 calc R . .
H53B H -0.0256 0.5570 -0.4751 0.065 Uiso 1 1 calc R . .
H53C H -0.1173 0.5579 -0.4664 0.065 Uiso 1 1 calc R . .
C54 C -0.3666(6) 0.2308(7) -0.4889(5) 0.046(2) Uani 1 1 d . . .
C55 C -0.4659(7) 0.206(1) -0.4962(5) 0.089(4) Uani 1 1 d . . .
H55A H -0.4697 0.2256 -0.4516 0.133 Uiso 1 1 calc R . .
H55B H -0.5051 0.1407 -0.5113 0.133 Uiso 1 1 calc R . .
H55C H -0.4883 0.2355 -0.5303 0.133 Uiso 1 1 calc R . .
C56 C 0.3732(6) 0.6990(6) 0.1676(4) 0.043(2) Uani 1 1 d . . .
H56A H 0.3739 0.7274 0.1293 0.051 Uiso 1 1 calc R . .
C57 C 0.4007(7) 0.7505(7) 0.2325(5) 0.059(3) Uani 1 1 d . . .
H57A H 0.4193 0.8129 0.2386 0.070 Uiso 1 1 calc R . .
C58 C 0.4005(7) 0.7101(9) 0.2867(5) 0.069(3) Uani 1 1 d . . .
H58A H 0.4184 0.7444 0.3315 0.083 Uiso 1 1 calc R . .
C59 C 0.3752(7) 0.6215(8) 0.2787(5) 0.065(3) Uani 1 1 d . . .
H59A H 0.3776 0.5942 0.3175 0.078 Uiso 1 1 calc R . .
C60 C 0.3448(7) 0.5694(8) 0.2106(5) 0.060(3) Uani 1 1 d . . .
H60A H 0.3244 0.5067 0.2039 0.073 Uiso 1 1 calc R . .
C61 C 0.1286(6) 0.5824(5) -0.0130(4) 0.035(2) Uani 1 1 d . . .
C62 C 0.0644(6) 0.6192(6) -0.0056(4) 0.039(2) Uani 1 1 d . . .
H62A H 0.0818 0.6466 0.0429 0.059 Uiso 1 1 calc R . .
H62B H -0.0005 0.5703 -0.0212 0.059 Uiso 1 1 calc R . .
H62C H 0.0699 0.6647 -0.0336 0.059 Uiso 1 1 calc R . .
C63 C 0.3737(6) 0.6742(6) -0.0183(5) 0.039(2) Uani 1 1 d . . .
C64 C 0.4483(7) 0.7694(6) -0.0085(5) 0.061(3) Uani 1 1 d . . .
H64A H 0.4378 0.7902 -0.0518 0.091 Uiso 1 1 calc R . .
H64B H 0.5101 0.7724 0.0050 0.091 Uiso 1 1 calc R . .
H64C H 0.4455 0.8079 0.0276 0.091 Uiso 1 1 calc R . .
C65 C 0.1716(6) 0.3521(7) 0.0725(4) 0.040(2) Uani 1 1 d . . .
C66 C 0.1168(7) 0.2988(6) 0.1138(5) 0.062(3) Uani 1 1 d . . .
H66A H 0.0939 0.2347 0.0966 0.093 Uiso 1 1 calc R . .
H66B H 0.0633 0.3096 0.1103 0.093 Uiso 1 1 calc R . .
H66C H 0.1567 0.3163 0.1622 0.093 Uiso 1 1 calc R . .
C67 C 0.4164(6) 0.4381(6) 0.0546(5) 0.041(2) Uani 1 1 d . . .
C68 C 0.5055(6) 0.4392(7) 0.0852(5) 0.063(3) Uani 1 1 d . . .
H68A H 0.5109 0.3959 0.0551 0.094 Uiso 1 1 calc R . .
H68B H 0.5083 0.4230 0.1304 0.094 Uiso 1 1 calc R . .
H68C H 0.5572 0.4996 0.0909 0.094 Uiso 1 1 calc R . .
Cl1 Cl 0.1361(3) 0.8142(2) 0.85767(16) 0.0879(10) Uani 1 1 d . . .
O23 O 0.1642(7) 0.8455(7) 0.8026(4) 0.118(3) Uani 1 1 d . A .
O24 O 0.2038(9) 0.7772(8) 0.8957(6) 0.079(4) Uiso 0.681(14) 1 d P A 1
O25 O 0.0443(10) 0.7338(9) 0.8209(7) 0.101(5) Uiso 0.681(14) 1 d P A 1
O26 O 0.1230(9) 0.8628(8) 0.9058(7) 0.085(4) Uiso 0.681(14) 1 d P A 1
O24' O 0.219(2) 0.905(2) 0.9022(15) 0.102(11) Uiso 0.319(14) 1 d P A 2
O25' O 0.128(2) 0.753(2) 0.8930(15) 0.102(10) Uiso 0.319(14) 1 d P A 2
O26' O 0.058(2) 0.8434(19) 0.8544(16) 0.103(10) Uiso 0.319(14) 1 d P A 2
Cl2 Cl 0.7989(5) 0.6276(4) 0.6700(4) 0.120(3) Uiso 0.592(9) 1 d PG B 1
O27 O 0.7378(9) 0.5647(8) 0.7009(7) 0.138(3) Uiso 0.592(9) 1 d PG B 1
O28 O 0.8005(10) 0.5842(9) 0.6092(5) 0.138(3) Uiso 0.592(9) 1 d PG B 1
O29 O 0.7817(10) 0.7022(7) 0.6573(8) 0.138(3) Uiso 0.592(9) 1 d PG B 1
O30 O 0.8951(6) 0.6612(9) 0.7127(6) 0.138(3) Uiso 0.592(9) 1 d PG B 1
Cl2' Cl 0.7579(6) 0.6136(6) 0.6483(5) 0.093(3) Uiso 0.408(9) 1 d PG B 2
O27' O 0.7416(14) 0.5892(13) 0.7114(6) 0.138(3) Uiso 0.408(9) 1 d PG B 2
O28' O 0.7616(14) 0.5409(10) 0.6093(9) 0.138(3) Uiso 0.408(9) 1 d PG B 2
O29' O 0.6625(8) 0.6015(13) 0.6201(10) 0.138(3) Uiso 0.408(9) 1 d PG B 2
O30' O 0.8257(11) 0.7103(6) 0.6629(11) 0.138(3) Uiso 0.408(9) 1 d PG 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
Mn1 O1 1.889(5) . ?
Mn1 O6 1.919(5) . ?
Mn1 N2 2.015(6) . ?
Mn1 N1 2.031(6) . ?
Mn1 O3 2.154(5) . ?
Mn1 O4 2.185(5) . ?
Mn1 Mn2 3.1610(15) . ?
Mn2 O1 1.890(5) . ?
Mn2 O8 1.924(5) . ?
Mn2 N4 2.001(6) . ?
Mn2 N3 2.023(6) . ?
Mn2 O10 2.161(6) . ?
Mn2 O2 2.221(5) . ?
Mn3 O1 1.853(5) . ?
Mn3 O11 1.930(5) . ?
Mn3 O5 1.942(5) . ?
Mn3 N5 2.091(6) . ?
Mn3 O7 2.182(6) . ?
Mn3 O9 2.194(5) . ?
Mn4 O12 1.877(5) . ?
Mn4 O15 1.922(5) . ?
Mn4 N7 2.016(6) . ?
Mn4 N6 2.019(6) . ?
Mn4 O17 2.167(6) . ?
Mn4 O14 2.200(5) . ?
Mn4 Mn5 3.1641(16) . ?
Mn5 O12 1.894(5) . ?
Mn5 O21 1.913(5) . ?
Mn5 N8 2.009(6) . ?
Mn5 N9 2.044(6) . ?
Mn5 O19 2.150(5) . ?
Mn5 O13 2.180(5) . ?
Mn6 O12 1.852(4) . ?
Mn6 O18 1.915(6) . ?
Mn6 O20 1.942(6) . ?
Mn6 N10 2.092(6) . ?
Mn6 O22 2.181(5) . ?
Mn6 O16 2.215(5) . ?
O2 N2 1.329(7) . ?
O3 N4 1.338(8) . ?
O4 C48 1.256(8) . ?
O5 C48 1.280(8) . ?
O6 C50 1.276(9) . ?
O7 C50 1.229(10) . ?
O8 C52 1.272(9) . ?
O9 C52 1.251(9) . ?
O10 C54 1.26(1) . ?
O11 C54 1.305(10) . ?
O13 N6 1.324(7) . ?
O14 N8 1.329(7) . ?
O15 C61 1.279(9) . ?
O16 C61 1.233(9) . ?
O17 C63 1.247(10) . ?
O18 C63 1.292(10) . ?
O19 C65 1.241(9) . ?
O20 C65 1.278(10) . ?
O21 C67 1.279(10) . ?
O22 C67 1.256(9) . ?
N1 C1 1.348(10) . ?
N1 C5 1.369(10) . ?
N2 C6 1.288(9) . ?
N3 C26 1.358(10) . ?
N3 C22 1.36(1) . ?
N4 C27 1.284(9) . ?
N5 C47 1.316(10) . ?
N5 C43 1.337(10) . ?
N6 C16 1.303(9) . ?
N7 C21 1.332(9) . ?
N7 C17 1.387(9) . ?
N8 C37 1.295(9) . ?
N9 C42 1.337(11) . ?
N9 C38 1.373(10) . ?
N10 C60 1.340(11) . ?
N10 C56 1.358(11) . ?
C1 C2 1.398(11) . ?
C1 H1A 0.9500 . ?
C2 C3 1.366(12) . ?
C2 H2A 0.9500 . ?
C3 C4 1.375(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.392(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.465(10) . ?
C6 C7 1.482(10) . ?
C7 C8 1.54(1) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.518(10) . ?
C8 C15 1.554(11) . ?
C8 H8A 1.0000 . ?
C9 C10 1.365(11) . ?
C9 C14 1.371(11) . ?
C10 C11 1.384(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.362(13) . ?
C11 H11A 0.9500 . ?
C12 C13 1.364(13) . ?
C12 H12A 0.9500 . ?
C13 C14 1.398(12) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.517(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.431(10) . ?
C17 C18 1.381(11) . ?
C18 C19 1.366(11) . ?
C18 H18A 0.9500 . ?
C19 C20 1.382(11) . ?
C19 H19A 0.9500 . ?
C20 C21 1.377(11) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.391(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.362(12) . ?
C23 H23A 0.9500 . ?
C24 C25 1.392(13) . ?
C24 H24A 0.9500 . ?
C25 C26 1.375(11) . ?
C25 H25A 0.9500 . ?
C26 C27 1.458(11) . ?
C27 C28 1.495(11) . ?
C28 C29 1.563(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C36 1.536(11) . ?
C29 C30 1.539(11) . ?
C29 H29A 1.0000 . ?
C30 C31 1.354(14) . ?
C30 C35 1.375(12) . ?
C31 C32 1.387(15) . ?
C31 H31A 0.9500 . ?
C32 C33 1.373(18) . ?
C32 H32A 0.9500 . ?
C33 C34 1.336(16) . ?
C33 H33A 0.9500 . ?
C34 C35 1.394(14) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.487(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.446(11) . ?
C38 C39 1.369(12) . ?
C39 C40 1.391(13) . ?
C39 H39A 0.9500 . ?
C40 C41 1.374(15) . ?
C40 H40A 0.9500 . ?
C41 C42 1.338(13) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.381(12) . ?
C43 H43A 0.9500 . ?
C44 C45 1.346(13) . ?
C44 H44A 0.9500 . ?
C45 C46 1.390(12) . ?
C45 H45A 0.9500 . ?
C46 C47 1.382(11) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C49 1.482(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.520(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.500(11) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.489(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.386(12) . ?
C56 H56A 0.9500 . ?
C57 C58 1.346(15) . ?
C57 H57A 0.9500 . ?
C58 C59 1.353(15) . ?
C58 H58A 0.9500 . ?
C59 C60 1.434(13) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.496(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.500(12) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.469(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.454(12) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
Cl1 O25' 1.28(3) . ?
Cl1 O26 1.367(12) . ?
Cl1 O23 1.385(8) . ?
Cl1 O25 1.483(14) . ?
Cl1 O24' 1.55(3) . ?
Cl1 O26' 1.58(3) . ?
Cl1 O24 1.591(12) . ?
Cl2 O28 1.4187 . ?
Cl2 O27 1.4338 . ?
Cl2 O29 1.4423 . ?
Cl2 O30 1.4436 . ?
Cl2' O27' 1.4428 . ?
Cl2' O28' 1.4595 . ?
Cl2' O29' 1.4673 . ?
Cl2' O30' 1.4769 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O6 100.8(2) . . ?
O1 Mn1 N2 89.6(2) . . ?
O6 Mn1 N2 169.4(2) . . ?
O1 Mn1 N1 167.0(2) . . ?
O6 Mn1 N1 91.7(2) . . ?
N2 Mn1 N1 78.1(2) . . ?
O1 Mn1 O3 86.65(19) . . ?
O6 Mn1 O3 94.4(2) . . ?
N2 Mn1 O3 83.8(2) . . ?
N1 Mn1 O3 95.9(2) . . ?
O1 Mn1 O4 89.19(19) . . ?
O6 Mn1 O4 91.5(2) . . ?
N2 Mn1 O4 90.9(2) . . ?
N1 Mn1 O4 87.0(2) . . ?
O3 Mn1 O4 173.30(19) . . ?
O1 Mn1 Mn2 33.23(14) . . ?
O6 Mn1 Mn2 123.20(17) . . ?
N2 Mn1 Mn2 65.24(17) . . ?
N1 Mn1 Mn2 138.78(17) . . ?
O3 Mn1 Mn2 63.23(14) . . ?
O4 Mn1 Mn2 110.77(13) . . ?
O1 Mn2 O8 100.8(2) . . ?
O1 Mn2 N4 89.7(2) . . ?
O8 Mn2 N4 167.9(2) . . ?
O1 Mn2 N3 166.9(3) . . ?
O8 Mn2 N3 92.1(2) . . ?
N4 Mn2 N3 77.8(3) . . ?
O1 Mn2 O10 89.3(2) . . ?
O8 Mn2 O10 94.3(2) . . ?
N4 Mn2 O10 91.8(2) . . ?
N3 Mn2 O10 87.1(2) . . ?
O1 Mn2 O2 84.91(19) . . ?
O8 Mn2 O2 91.8(2) . . ?
N4 Mn2 O2 83.0(2) . . ?
N3 Mn2 O2 97.4(2) . . ?
O10 Mn2 O2 172.2(2) . . ?
O1 Mn2 Mn1 33.20(14) . . ?
O8 Mn2 Mn1 123.04(15) . . ?
N4 Mn2 Mn1 64.02(17) . . ?
N3 Mn2 Mn1 138.13(19) . . ?
O10 Mn2 Mn1 109.69(16) . . ?
O2 Mn2 Mn1 62.82(12) . . ?
O1 Mn3 O11 94.0(2) . . ?
O1 Mn3 O5 93.6(2) . . ?
O11 Mn3 O5 172.4(2) . . ?
O1 Mn3 N5 179.2(2) . . ?
O11 Mn3 N5 85.8(2) . . ?
O5 Mn3 N5 86.6(2) . . ?
O1 Mn3 O7 93.8(2) . . ?
O11 Mn3 O7 89.5(2) . . ?
O5 Mn3 O7 89.7(2) . . ?
N5 Mn3 O7 87.0(2) . . ?
O1 Mn3 O9 93.7(2) . . ?
O11 Mn3 O9 91.1(2) . . ?
O5 Mn3 O9 88.6(2) . . ?
N5 Mn3 O9 85.6(2) . . ?
O7 Mn3 O9 172.5(2) . . ?
O12 Mn4 O15 101.6(2) . . ?
O12 Mn4 N7 167.4(2) . . ?
O15 Mn4 N7 90.7(2) . . ?
O12 Mn4 N6 89.4(2) . . ?
O15 Mn4 N6 167.7(2) . . ?
N7 Mn4 N6 78.7(3) . . ?
O12 Mn4 O17 89.6(2) . . ?
O15 Mn4 O17 93.2(2) . . ?
N7 Mn4 O17 87.1(2) . . ?
N6 Mn4 O17 92.4(2) . . ?
O12 Mn4 O14 85.5(2) . . ?
O15 Mn4 O14 92.0(2) . . ?
N7 Mn4 O14 96.9(2) . . ?
N6 Mn4 O14 83.2(2) . . ?
O17 Mn4 O14 173.42(19) . . ?
O12 Mn4 Mn5 33.14(14) . . ?
O15 Mn4 Mn5 123.19(16) . . ?
N7 Mn4 Mn5 138.83(18) . . ?
N6 Mn4 Mn5 64.37(18) . . ?
O17 Mn4 Mn5 110.93(15) . . ?
O14 Mn4 Mn5 62.74(12) . . ?
O12 Mn5 O21 101.0(2) . . ?
O12 Mn5 N8 89.7(2) . . ?
O21 Mn5 N8 167.8(2) . . ?
O12 Mn5 N9 167.2(2) . . ?
O21 Mn5 N9 91.5(2) . . ?
N8 Mn5 N9 78.0(3) . . ?
O12 Mn5 O19 89.5(2) . . ?
O21 Mn5 O19 92.2(2) . . ?
N8 Mn5 O19 93.8(2) . . ?
N9 Mn5 O19 87.6(2) . . ?
O12 Mn5 O13 85.93(19) . . ?
O21 Mn5 O13 92.8(2) . . ?
N8 Mn5 O13 82.0(2) . . ?
N9 Mn5 O13 95.9(2) . . ?
O19 Mn5 O13 173.8(2) . . ?
O12 Mn5 Mn4 32.78(14) . . ?
O21 Mn5 Mn4 122.65(17) . . ?
N8 Mn5 Mn4 64.73(19) . . ?
N9 Mn5 Mn4 138.76(19) . . ?
O19 Mn5 Mn4 110.98(15) . . ?
O13 Mn5 Mn4 63.12(13) . . ?
O12 Mn6 O18 94.6(2) . . ?
O12 Mn6 O20 93.5(2) . . ?
O18 Mn6 O20 171.6(2) . . ?
O12 Mn6 N10 178.6(2) . . ?
O18 Mn6 N10 85.2(3) . . ?
O20 Mn6 N10 86.6(3) . . ?
O12 Mn6 O22 93.5(2) . . ?
O18 Mn6 O22 90.7(2) . . ?
O20 Mn6 O22 90.7(2) . . ?
N10 Mn6 O22 88.0(2) . . ?
O12 Mn6 O16 93.2(2) . . ?
O18 Mn6 O16 88.0(2) . . ?
O20 Mn6 O16 89.6(2) . . ?
N10 Mn6 O16 85.4(2) . . ?
O22 Mn6 O16 173.3(2) . . ?
Mn3 O1 Mn1 123.2(2) . . ?
Mn3 O1 Mn2 123.2(3) . . ?
Mn1 O1 Mn2 113.6(2) . . ?
N2 O2 Mn2 110.0(4) . . ?
N4 O3 Mn1 110.5(4) . . ?
C48 O4 Mn1 132.9(4) . . ?
C48 O5 Mn3 132.6(5) . . ?
C50 O6 Mn1 129.9(5) . . ?
C50 O7 Mn3 133.3(5) . . ?
C52 O8 Mn2 130.6(5) . . ?
C52 O9 Mn3 133.2(5) . . ?
C54 O10 Mn2 131.6(5) . . ?
C54 O11 Mn3 131.4(5) . . ?
Mn6 O12 Mn4 123.3(3) . . ?
Mn6 O12 Mn5 122.6(3) . . ?
Mn4 O12 Mn5 114.1(2) . . ?
N6 O13 Mn5 110.9(4) . . ?
N8 O14 Mn4 110.1(4) . . ?
C61 O15 Mn4 128.6(5) . . ?
C61 O16 Mn6 133.7(5) . . ?
C63 O17 Mn4 131.4(5) . . ?
C63 O18 Mn6 131.1(5) . . ?
C65 O19 Mn5 132.9(6) . . ?
C65 O20 Mn6 131.0(5) . . ?
C67 O21 Mn5 130.3(5) . . ?
C67 O22 Mn6 134.4(5) . . ?
C1 N1 C5 118.2(7) . . ?
C1 N1 Mn1 126.7(6) . . ?
C5 N1 Mn1 114.8(5) . . ?
C6 N2 O2 121.0(6) . . ?
C6 N2 Mn1 118.7(5) . . ?
O2 N2 Mn1 120.1(4) . . ?
C26 N3 C22 120.6(6) . . ?
C26 N3 Mn2 115.1(5) . . ?
C22 N3 Mn2 124.2(5) . . ?
C27 N4 O3 120.2(6) . . ?
C27 N4 Mn2 119.3(5) . . ?
O3 N4 Mn2 120.4(4) . . ?
C47 N5 C43 118.0(7) . . ?
C47 N5 Mn3 120.2(5) . . ?
C43 N5 Mn3 121.5(5) . . ?
C16 N6 O13 122.6(6) . . ?
C16 N6 Mn4 116.9(5) . . ?
O13 N6 Mn4 120.3(4) . . ?
C21 N7 C17 118.7(6) . . ?
C21 N7 Mn4 126.3(5) . . ?
C17 N7 Mn4 114.8(5) . . ?
C37 N8 O14 121.2(6) . . ?
C37 N8 Mn5 118.4(5) . . ?
O14 N8 Mn5 120.0(5) . . ?
C42 N9 C38 118.6(7) . . ?
C42 N9 Mn5 126.6(6) . . ?
C38 N9 Mn5 114.5(5) . . ?
C60 N10 C56 118.8(8) . . ?
C60 N10 Mn6 120.8(7) . . ?
C56 N10 Mn6 120.1(5) . . ?
N1 C1 C2 122.5(8) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 118.1(8) . . ?
C3 C2 H2A 120.9 . . ?
C1 C2 H2A 120.9 . . ?
C2 C3 C4 121.0(8) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C5 118.7(8) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
N1 C5 C4 121.5(7) . . ?
N1 C5 C6 113.8(6) . . ?
C4 C5 C6 124.7(7) . . ?
N2 C6 C5 114.1(7) . . ?
N2 C6 C7 121.0(6) . . ?
C5 C6 C7 124.8(6) . . ?
C6 C7 C8 112.4(6) . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 112.6(6) . . ?
C9 C8 C15 111.8(6) . . ?
C7 C8 C15 109.7(6) . . ?
C9 C8 H8A 107.5 . . ?
C7 C8 H8A 107.5 . . ?
C15 C8 H8A 107.5 . . ?
C10 C9 C14 118.3(7) . . ?
C10 C9 C8 120.3(7) . . ?
C14 C9 C8 121.5(7) . . ?
C9 C10 C11 120.9(8) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 121.0(8) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 118.7(8) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
C12 C13 C14 120.3(9) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C9 C14 C13 120.7(8) . . ?
C9 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C16 C15 C8 113.4(6) . . ?
C16 C15 H15A 108.9 . . ?
C8 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C8 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N6 C16 C17 115.8(6) . . ?
N6 C16 C15 121.1(7) . . ?
C17 C16 C15 122.9(6) . . ?
C18 C17 N7 120.6(7) . . ?
C18 C17 C16 125.8(7) . . ?
N7 C17 C16 113.7(6) . . ?
C19 C18 C17 118.9(7) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C18 C19 C20 121.2(7) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C21 C20 C19 117.6(8) . . ?
C21 C20 H20A 121.2 . . ?
C19 C20 H20A 121.2 . . ?
N7 C21 C20 123.0(8) . . ?
N7 C21 H21A 118.5 . . ?
C20 C21 H21A 118.5 . . ?
N3 C22 C23 119.4(8) . . ?
N3 C22 H22A 120.3 . . ?
C23 C22 H22A 120.3 . . ?
C24 C23 C22 120.5(8) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 119.5(8) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
C26 C25 C24 119.2(8) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
N3 C26 C25 120.8(8) . . ?
N3 C26 C27 114.1(6) . . ?
C25 C26 C27 125.1(7) . . ?
N4 C27 C26 113.6(7) . . ?
N4 C27 C28 124.1(7) . . ?
C26 C27 C28 122.2(6) . . ?
C27 C28 C29 112.1(7) . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C36 C29 C30 109.4(7) . . ?
C36 C29 C28 110.4(6) . . ?
C30 C29 C28 112.9(7) . . ?
C36 C29 H29A 108.0 . . ?
C30 C29 H29A 108.0 . . ?
C28 C29 H29A 108.0 . . ?
C31 C30 C35 118.9(9) . . ?
C31 C30 C29 121.9(8) . . ?
C35 C30 C29 119.1(8) . . ?
C30 C31 C32 120.9(11) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C33 C32 C31 118.9(13) . . ?
C33 C32 H32A 120.6 . . ?
C31 C32 H32A 120.6 . . ?
C34 C33 C32 121.3(11) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
C33 C34 C35 119.2(10) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C30 C35 C34 120.6(10) . . ?
C30 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C37 C36 C29 111.7(6) . . ?
C37 C36 H36A 109.3 . . ?
C29 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C29 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
N8 C37 C38 114.8(7) . . ?
N8 C37 C36 119.9(7) . . ?
C38 C37 C36 125.3(7) . . ?
C39 C38 N9 120.2(7) . . ?
C39 C38 C37 125.8(8) . . ?
N9 C38 C37 114.0(7) . . ?
C38 C39 C40 120.1(9) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C41 C40 C39 117.9(9) . . ?
C41 C40 H40A 121.1 . . ?
C39 C40 H40A 121.1 . . ?
C42 C41 C40 120.4(9) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
N9 C42 C41 122.8(9) . . ?
N9 C42 H42A 118.6 . . ?
C41 C42 H42A 118.6 . . ?
N5 C43 C44 121.8(8) . . ?
N5 C43 H43A 119.1 . . ?
C44 C43 H43A 119.1 . . ?
C45 C44 C43 120.0(9) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 118.9(8) . . ?
C44 C45 H45A 120.5 . . ?
C46 C45 H45A 120.5 . . ?
C47 C46 C45 117.7(8) . . ?
C47 C46 H46A 121.2 . . ?
C45 C46 H46A 121.2 . . ?
N5 C47 C46 123.6(8) . . ?
N5 C47 H47A 118.2 . . ?
C46 C47 H47A 118.2 . . ?
O4 C48 O5 122.9(6) . . ?
O4 C48 C49 121.1(7) . . ?
O5 C48 C49 116.0(6) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O7 C50 O6 125.0(8) . . ?
O7 C50 C51 120.3(7) . . ?
O6 C50 C51 114.5(8) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O9 C52 O8 124.3(7) . . ?
O9 C52 C53 119.7(7) . . ?
O8 C52 C53 116.0(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O10 C54 O11 124.9(7) . . ?
O10 C54 C55 120.8(8) . . ?
O11 C54 C55 114.3(8) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N10 C56 C57 122.6(9) . . ?
N10 C56 H56A 118.7 . . ?
C57 C56 H56A 118.7 . . ?
C58 C57 C56 118.5(10) . . ?
C58 C57 H57A 120.8 . . ?
C56 C57 H57A 120.8 . . ?
C57 C58 C59 121.2(9) . . ?
C57 C58 H58A 119.4 . . ?
C59 C58 H58A 119.4 . . ?
C58 C59 C60 119.1(10) . . ?
C58 C59 H59A 120.4 . . ?
C60 C59 H59A 120.4 . . ?
N10 C60 C59 119.8(10) . . ?
N10 C60 H60A 120.1 . . ?
C59 C60 H60A 120.1 . . ?
O16 C61 O15 124.7(7) . . ?
O16 C61 C62 120.4(7) . . ?
O15 C61 C62 114.9(7) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O17 C63 O18 125.6(8) . . ?
O17 C63 C64 119.1(8) . . ?
O18 C63 C64 115.0(8) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O19 C65 O20 124.2(8) . . ?
O19 C65 C66 119.4(9) . . ?
O20 C65 C66 116.4(8) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O22 C67 O21 122.9(8) . . ?
O22 C67 C68 119.5(8) . . ?
O21 C67 C68 117.6(8) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O25' Cl1 O26 91.8(14) . . ?
O25' Cl1 O23 143.0(14) . . ?
O26 Cl1 O23 124.0(7) . . ?
O25' Cl1 O25 72.8(15) . . ?
O26 Cl1 O25 107.8(8) . . ?
O23 Cl1 O25 100.8(7) . . ?
O25' Cl1 O24' 108.8(18) . . ?
O26 Cl1 O24' 59.9(11) . . ?
O23 Cl1 O24' 85.4(12) . . ?
O25 Cl1 O24' 167.3(12) . . ?
O25' Cl1 O26' 111.4(18) . . ?
O26 Cl1 O26' 47.5(11) . . ?
O23 Cl1 O26' 100.8(12) . . ?
O25 Cl1 O26' 73.2(12) . . ?
O24' Cl1 O26' 94.8(15) . . ?
O25' Cl1 O24 44.9(13) . . ?
O26 Cl1 O24 109.4(7) . . ?
O23 Cl1 O24 107.3(6) . . ?
O25 Cl1 O24 106.0(7) . . ?
O24' Cl1 O24 82.3(11) . . ?
O26' Cl1 O24 151.4(12) . . ?
O28 Cl2 O27 111.7 . . ?
O28 Cl2 O29 110.7 . . ?
O27 Cl2 O29 115.1 . . ?
O28 Cl2 O30 99.6 . . ?
O27 Cl2 O30 109.2 . . ?
O29 Cl2 O30 109.4 . . ?
O27' Cl2' O28' 108.7 . . ?
O27' Cl2' O29' 91.3 . . ?
O28' Cl2' O29' 107.2 . . ?
O27' Cl2' O30' 109.0 . . ?
O28' Cl2' O30' 126.2 . . ?
O29' Cl2' O30' 108.9 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        21.24
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.109


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.142 0.318 1386 470 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_80
_database_code_depnum_ccdc_archive 'CCDC 1413395'

_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C206 H252 Cl44 Mn12 N24 O48'
_chemical_formula_weight         6051.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.112(3)
_cell_length_b                   26.4980(16)
_cell_length_c                   30.5334(18)
_cell_angle_alpha                90
_cell_angle_beta                 127.707(1)
_cell_angle_gamma                90
_cell_volume                     26956(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       plates
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             12352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    1.048
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7650
_exptl_absorpt_correction_T_max  0.8970
_exptl_absorpt_process_details   'Bruker SADABS'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            518676
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         0.982
_diffrn_reflns_theta_max         27.930
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             32304
_reflns_number_gt                20689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXTL-2014 (Bruker, 2014)'
_computing_structure_refinement  'SHELXTL-2014 (Bruker, 2014)'
_computing_molecular_graphics    'SHELXTL-2014 (Bruker, 2014)'
_computing_publication_material  'SHELXTL-2014 (Bruker, 2014)'
_refine_special_details          
; 
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

The asymmetric unit consists of a half Mn12 Cluster tetra-cation, two
 perchlorate anions and ten dichloromethane solvent molecules.  The solvent
 molecules, except the one at the center of the cluster core,  were disordered
 and could not be modeled properly, thus program SQUEEZE, a part of the PLATON
 package of crystallographic software, was used to calculate the solvent
 disorder area and remove its contribution to the overall intensity data.  The
 retained DCM molecule that is located in the core of the cluster is not
 disordered and was refined with anisotropic displacement parameters.  The
 methyl groups on C102 and C122 are disordered and each set was refined in two
 parts with their site occupation factors fixed at values of 0.6 and o.4.  They
 were also constrained to maintain equivalent geometries using SADI and EADP in
 the final refinement model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32304
_refine_ls_number_parameters     1302
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.06571(2) 0.20392(2) -0.02406(2) 0.02553(10) Uani 1 1 d . . . . .
Mn2 Mn 0.11770(2) 0.29398(2) 0.06039(2) 0.02335(9) Uani 1 1 d . . . . .
Mn3 Mn 0.09010(2) 0.29810(2) -0.06329(2) 0.02476(10) Uani 1 1 d . . . . .
Mn4 Mn 0.12026(2) 0.67692(2) -0.01877(2) 0.02357(9) Uani 1 1 d . . . . .
Mn5 Mn 0.11507(2) 0.76957(2) 0.04376(2) 0.02491(10) Uani 1 1 d . . . . .
Mn6 Mn 0.14523(2) 0.66131(2) 0.10247(2) 0.02163(9) Uani 1 1 d . . . . .
O1 O 0.09909(5) 0.25983(6) -0.00519(7) 0.0230(4) Uani 1 1 d . . . . .
O2 O 0.13547(5) 0.70560(6) 0.04767(7) 0.0230(4) Uani 1 1 d . . . . .
O3 O 0.02618(5) 0.27913(7) -0.11246(7) 0.0283(4) Uani 1 1 d . . . . .
O4 O 0.04364(5) 0.23958(7) 0.01653(7) 0.0272(4) Uani 1 1 d . . . . .
O5 O 0.08221(5) 0.35935(7) 0.00890(7) 0.0256(4) Uani 1 1 d . . . . .
O6 O 0.09993(5) 0.61120(6) 0.03696(7) 0.0249(4) Uani 1 1 d . . . . .
O7 O 0.06178(6) 0.71488(7) -0.05998(8) 0.0284(4) Uani 1 1 d . . . . .
O8 O 0.08459(5) 0.73651(7) 0.07405(7) 0.0259(4) Uani 1 1 d . . . . .
O9 O 0.10585(6) 0.16435(7) 0.03894(8) 0.0322(4) Uani 1 1 d . . . . .
O10 O 0.14548(6) 0.22201(7) 0.10427(8) 0.0322(4) Uani 1 1 d . . . . .
O11 O 0.08670(6) 0.17480(7) -0.06997(8) 0.0347(5) Uani 1 1 d . . . . .
O12 O 0.10308(6) 0.24500(7) -0.09324(8) 0.0331(5) Uani 1 1 d . . . . .
O13 O 0.15222(6) 0.32311(8) -0.00835(8) 0.0334(5) Uani 1 1 d . . . . .
O14 O 0.16707(5) 0.31737(7) 0.07563(8) 0.0311(4) Uani 1 1 d . . . . .
O15 O 0.14210(6) 0.72932(7) -0.03701(8) 0.0324(4) Uani 1 1 d . . . . .
O16 O 0.14309(6) 0.79767(7) 0.00729(9) 0.0341(5) Uani 1 1 d . . . . .
O17 O 0.17646(5) 0.63433(7) 0.02971(8) 0.0294(4) Uani 1 1 d . . . . .
O18 O 0.18927(5) 0.62634(7) 0.11224(7) 0.0261(4) Uani 1 1 d . . . . .
O19 O 0.16092(6) 0.79153(7) 0.11633(8) 0.0315(4) Uani 1 1 d . . . . .
O20 O 0.18809(5) 0.71913(7) 0.16259(7) 0.0274(4) Uani 1 1 d . . . . .
N1 N 0.02266(7) 0.15029(8) -0.05534(10) 0.0333(6) Uani 1 1 d . . . . .
N2 N 0.02099(7) 0.23571(8) -0.09628(9) 0.0260(5) Uani 1 1 d . . . . .
N3 N 0.12764(6) 0.33005(8) 0.12619(9) 0.0242(5) Uani 1 1 d . . . . .
N4 N 0.06929(6) 0.27237(8) 0.05428(9) 0.0232(5) Uani 1 1 d . . . . .
N5 N 0.07513(7) 0.34792(9) -0.12325(9) 0.0297(5) Uani 1 1 d . . . . .
N6 N 0.07727(6) 0.35986(8) -0.03784(9) 0.0229(5) Uani 1 1 d . . . . .
N7 N 0.09674(7) 0.63925(8) -0.09036(9) 0.0274(5) Uani 1 1 d . . . . .
N8 N 0.09520(6) 0.61755(8) -0.00934(9) 0.0228(5) Uani 1 1 d . . . . .
N9 N 0.08594(7) 0.83619(9) 0.02567(10) 0.0338(6) Uani 1 1 d . . . . .
N10 N 0.06609(6) 0.75695(8) -0.03424(9) 0.0245(5) Uani 1 1 d . . . . .
N11 N 0.14870(7) 0.62088(8) 0.16179(9) 0.0256(5) Uani 1 1 d . . . . .
N12 N 0.10277(6) 0.69509(8) 0.10302(9) 0.0226(5) Uani 1 1 d . . . . .
C1 C 0.02655(10) 0.10562(12) -0.03228(15) 0.0474(8) Uani 1 1 d . . . . .
H1A H 0.0513 0.0973 0.0022 0.057 Uiso 1 1 calc R U . . .
C2 C -0.00431(12) 0.07157(13) -0.05726(18) 0.0702(13) Uani 1 1 d . . . . .
H2A H -0.0010 0.0397 -0.0407 0.084 Uiso 1 1 calc R U . . .
C3 C -0.04068(12) 0.08438(14) -0.10738(18) 0.0754(14) Uani 1 1 d . . . . .
H3A H -0.0625 0.0613 -0.1252 0.091 Uiso 1 1 calc R U . . .
C4 C -0.04497(11) 0.13031(12) -0.13089(16) 0.0545(10) Uani 1 1 d . . . . .
H4A H -0.0698 0.1396 -0.1649 0.065 Uiso 1 1 calc R U . . .
C5 C -0.01278(9) 0.16295(11) -0.10452(12) 0.0349(7) Uani 1 1 d . . . . .
C6 C -0.01334(8) 0.21196(10) -0.12703(11) 0.0276(6) Uani 1 1 d . . . . .
C7 C -0.04933(8) 0.23191(11) -0.18053(11) 0.0299(6) Uani 1 1 d . . . . .
H7A H -0.0618 0.2042 -0.2080 0.036 Uiso 1 1 calc R U . . .
H7B H -0.0407 0.2581 -0.1943 0.036 Uiso 1 1 calc R U . . .
C11 C 0.15939(8) 0.3589(1) 0.16280(11) 0.0296(6) Uani 1 1 d . . . . .
H11A H 0.1806 0.3612 0.1600 0.036 Uiso 1 1 calc R U . . .
C12 C 0.16278(9) 0.38545(11) 0.20427(12) 0.0339(7) Uani 1 1 d . . . . .
C13 C 0.13127(9) 0.38243(11) 0.20743(12) 0.0372(7) Uani 1 1 d . . . . .
H13A H 0.1324 0.4008 0.2350 0.045 Uiso 1 1 calc R U . . .
C14 C 0.09802(9) 0.35233(10) 0.17000(12) 0.0319(6) Uani 1 1 d . . . . .
H14A H 0.0764 0.3500 0.1720 0.038 Uiso 1 1 calc R U . . .
C15 C 0.09680(8) 0.32574(10) 0.12980(11) 0.0254(6) Uani 1 1 d . . . . .
C16 C 0.06434(8) 0.29218(9) 0.08885(11) 0.0246(6) Uani 1 1 d . . . . .
C17 C 0.02924(8) 0.27831(10) 0.08739(11) 0.0251(6) Uani 1 1 d . . . . .
H17A H 0.0049 0.2754 0.0484 0.030 Uiso 1 1 calc R U . . .
H17B H 0.0245 0.3053 0.1052 0.030 Uiso 1 1 calc R U . . .
C21 C 0.07578(10) 0.34001(13) -0.16605(14) 0.0447(8) Uani 1 1 d . . . . .
H21A H 0.0852 0.3084 -0.1686 0.054 Uiso 1 1 calc R U . . .
C22 C 0.06346(13) 0.37545(15) -0.20660(16) 0.0602(11) Uani 1 1 d . . . . .
C23 C 0.04921(12) 0.42118(14) -0.20276(14) 0.0551(10) Uani 1 1 d . . . . .
H23A H 0.0407 0.4467 -0.2297 0.066 Uiso 1 1 calc R U . . .
C24 C 0.0475(1) 0.42940(12) -0.15963(12) 0.0395(7) Uani 1 1 d . . . . .
H24A H 0.0368 0.4601 -0.1576 0.047 Uiso 1 1 calc R U . . .
C25 C 0.06131(8) 0.39295(11) -0.11939(11) 0.0291(6) Uani 1 1 d . . . . .
C26 C 0.06279(8) 0.39918(10) -0.07059(11) 0.0243(6) Uani 1 1 d . . . . .
C27 C 0.04829(8) 0.44599(10) -0.06075(11) 0.0259(6) Uani 1 1 d . . . . .
H27A H 0.0449 0.4390 -0.0320 0.031 Uiso 1 1 calc R U . . .
H27B H 0.0216 0.4550 -0.0953 0.031 Uiso 1 1 calc R U . . .
C28 C 0.07673(8) 0.4914(1) -0.04232(11) 0.0271(6) Uani 1 1 d . . . . .
H28A H 0.0852 0.4931 -0.0665 0.032 Uiso 1 1 calc R U . . .
C29 C 0.11433(9) 0.4860(1) 0.01770(13) 0.0396(8) Uani 1 1 d . . . . .
C30 C 0.11042(12) 0.48492(12) 0.06053(13) 0.054(1) Uani 1 1 d . . . . .
H30A H 0.0844 0.4881 0.0512 0.065 Uiso 1 1 calc R U . . .
C31 C 0.14283(15) 0.47940(14) 0.11507(16) 0.0702(13) Uani 1 1 d . . . . .
H31A H 0.1395 0.4794 0.1432 0.084 Uiso 1 1 calc R U . . .
C32 C 0.17867(16) 0.47409(15) 0.1276(2) 0.0791(15) Uani 1 1 d . . . . .
H32A H 0.2009 0.4696 0.1655 0.095 Uiso 1 1 calc R U . . .
C33 C 0.18602(12) 0.47468(14) 0.0890(2) 0.0762(14) Uani 1 1 d . . . . .
H33A H 0.2124 0.4714 0.0998 0.091 Uiso 1 1 calc R U . . .
C34 C 0.15124(11) 0.48054(13) 0.03107(18) 0.0613(11) Uani 1 1 d . . . . .
H34A H 0.1545 0.4805 0.0029 0.074 Uiso 1 1 calc R U . . .
C35 C 0.05363(8) 0.54035(10) -0.05072(11) 0.0261(6) Uani 1 1 d . . . . .
H35A H 0.0262 0.5382 -0.0862 0.031 Uiso 1 1 calc R U . . .
H35B H 0.0512 0.5435 -0.0206 0.031 Uiso 1 1 calc R U . . .
C36 C 0.07421(8) 0.58643(10) -0.05116(11) 0.0248(6) Uani 1 1 d . . . . .
C37 C 0.07324(8) 0.59926(10) -0.09809(11) 0.0274(6) Uani 1 1 d . . . . .
C38 C 0.05108(9) 0.57345(11) -0.14827(12) 0.0347(7) Uani 1 1 d . . . . .
H38A H 0.0340 0.5464 -0.1543 0.042 Uiso 1 1 calc R U . . .
C39 C 0.05405(10) 0.58734(12) -0.18930(13) 0.0423(8) Uani 1 1 d . . . . .
H39A H 0.0394 0.5695 -0.2234 0.051 Uiso 1 1 calc R U . . .
C40 C 0.07822(10) 0.62688(13) -0.18062(13) 0.0447(8) Uani 1 1 d . . . . .
H40A H 0.0809 0.6364 -0.2082 0.054 Uiso 1 1 calc R U . . .
C41 C 0.09861(10) 0.65279(12) -0.13101(13) 0.0397(7) Uani 1 1 d . . . . .
H41A H 0.1145 0.6811 -0.1256 0.048 Uiso 1 1 calc R U . . .
C51 C 0.10061(10) 0.87732(12) 0.05751(16) 0.0507(9) Uani 1 1 d . . . . .
H51A H 0.1260 0.8756 0.0930 0.061 Uiso 1 1 calc R U . . .
C52 C 0.07977(12) 0.92219(13) 0.04006(19) 0.0772(14) Uani 1 1 d . . . . .
H52A H 0.0908 0.9514 0.0628 0.093 Uiso 1 1 calc R U . . .
C53 C 0.04283(12) 0.92384(14) -0.0108(2) 0.0830(16) Uani 1 1 d . . . . .
H53A H 0.0280 0.9545 -0.0235 0.100 Uiso 1 1 calc R U . . .
C54 C 0.02718(11) 0.88178(12) -0.04349(17) 0.0579(10) Uani 1 1 d . . . . .
H54A H 0.0012 0.8827 -0.0782 0.070 Uiso 1 1 calc R U . . .
C55 C 0.04969(9) 0.83788(11) -0.02525(13) 0.0353(7) Uani 1 1 d . . . . .
C56 C 0.03833(8) 0.79179(10) -0.05829(12) 0.0280(6) Uani 1 1 d . . . . .
C57 C -0.00007(8) 0.78651(11) -0.11586(11) 0.0295(6) Uani 1 1 d . . . . .
H57A H 0.0035 0.7602 -0.1355 0.035 Uiso 1 1 calc R U . . .
H57B H -0.0057 0.8187 -0.1358 0.035 Uiso 1 1 calc R U . . .
C58 C -0.03667(8) 0.77252(10) -0.11789(11) 0.0259(6) Uani 1 1 d . . . . .
H58A H -0.0402 0.7996 -0.0983 0.031 Uiso 1 1 calc R U . . .
C59 C -0.07495(8) 0.76957(10) -0.17719(11) 0.0263(6) Uani 1 1 d . . . . .
C60 C -0.11028(8) 0.78800(11) -0.18993(12) 0.0314(6) Uani 1 1 d . . . . .
H60A H -0.1099 0.8049 -0.1622 0.038 Uiso 1 1 calc R U . . .
C61 C -0.14653(9) 0.78233(13) -0.24269(13) 0.0409(8) Uani 1 1 d . . . . .
H61A H -0.1708 0.7943 -0.2506 0.049 Uiso 1 1 calc R U . . .
C62 C -0.14671(10) 0.75888(12) -0.28351(13) 0.0434(8) Uani 1 1 d . . . . .
H62A H -0.1711 0.7556 -0.3199 0.052 Uiso 1 1 calc R U . . .
C63 C -0.11175(10) 0.74043(12) -0.27142(12) 0.0421(8) Uani 1 1 d . . . . .
H63A H -0.1121 0.7237 -0.2992 0.051 Uiso 1 1 calc R U . . .
C64 C -0.07586(9) 0.74616(11) -0.21862(12) 0.0358(7) Uani 1 1 d . . . . .
H64A H -0.0517 0.7339 -0.2107 0.043 Uiso 1 1 calc R U . . .
C71 C 0.17543(9) 0.58455(11) 0.19277(12) 0.0338(7) Uani 1 1 d . . . . .
H71A H 0.1958 0.5775 0.1892 0.041 Uiso 1 1 calc R U . . .
C72 C 0.17395(10) 0.55700(12) 0.23008(13) 0.0420(8) Uani 1 1 d . . . . .
H72A H 0.1934 0.5317 0.2524 0.050 Uiso 1 1 calc R U . . .
C73 C 0.14384(10) 0.56688(12) 0.23421(13) 0.0409(8) Uani 1 1 d . . . . .
H73A H 0.1421 0.5480 0.2591 0.049 Uiso 1 1 calc R U . . .
C74 C 0.11621(9) 0.60433(11) 0.20222(12) 0.0344(7) Uani 1 1 d . . . . .
H74A H 0.0951 0.6110 0.2045 0.041 Uiso 1 1 calc R U . . .
C75 C 0.11942(8) 0.63222(10) 0.16664(11) 0.0258(6) Uani 1 1 d . . . . .
C76 C 0.09406(8) 0.67527(10) 0.13335(11) 0.0240(6) Uani 1 1 d . . . . .
C77 C 0.06323(8) 0.69858(10) 0.13703(11) 0.0265(6) Uani 1 1 d . . . . .
H77A H 0.0542 0.6733 0.1511 0.032 Uiso 1 1 calc R U . . .
H77B H 0.0396 0.7091 0.0997 0.032 Uiso 1 1 calc R U . . .
C78 C 0.08101(8) 0.74527(10) 0.17629(11) 0.0273(6) Uani 1 1 d . . . . .
H78A H 0.0880 0.7713 0.1598 0.033 Uiso 1 1 calc R U . . .
C79 C 0.11926(8) 0.73054(10) 0.23249(11) 0.0277(6) Uani 1 1 d . . . . .
C80 C 0.11897(9) 0.70872(13) 0.27298(12) 0.0399(7) Uani 1 1 d . . . . .
H80A H 0.0943 0.7063 0.2677 0.048 Uiso 1 1 calc R U . . .
C81 C 0.15362(10) 0.69009(14) 0.32128(13) 0.0482(9) Uani 1 1 d . . . . .
H81A H 0.1525 0.6748 0.3484 0.058 Uiso 1 1 calc R U . . .
C82 C 0.18950(9) 0.69363(15) 0.33001(14) 0.0514(9) Uani 1 1 d . . . . .
H82A H 0.2134 0.6807 0.3630 0.062 Uiso 1 1 calc R U . . .
C83 C 0.19042(10) 0.71627(16) 0.29018(16) 0.0612(11) Uani 1 1 d . . . . .
H83A H 0.2151 0.7186 0.2956 0.073 Uiso 1 1 calc R U . . .
C84 C 0.15602(9) 0.73567(13) 0.24250(14) 0.0435(8) Uani 1 1 d . . . . .
H84A H 0.1575 0.7526 0.2164 0.052 Uiso 1 1 calc R U . . .
C91 C 0.13836(9) 0.17837(11) 0.08503(12) 0.0299(6) Uani 1 1 d . . . . .
C92 C 0.17102(9) 0.13820(11) 0.11801(13) 0.0363(7) Uani 1 1 d . . . . .
C93 C 0.20738(10) 0.15694(15) 0.12308(16) 0.0563(10) Uani 1 1 d . . . . .
H93A H 0.2154 0.1902 0.1409 0.084 Uiso 1 1 calc R U . . .
H93B H 0.2005 0.1596 0.0861 0.084 Uiso 1 1 calc R U . . .
H93C H 0.2296 0.1331 0.1455 0.084 Uiso 1 1 calc R U . . .
C94 C 0.18176(10) 0.13391(12) 0.17570(13) 0.0446(8) Uani 1 1 d . . . . .
H94A H 0.1893 0.1672 0.1933 0.067 Uiso 1 1 calc R U . . .
H94B H 0.2043 0.1105 0.1983 0.067 Uiso 1 1 calc R U . . .
H94C H 0.1585 0.1213 0.1724 0.067 Uiso 1 1 calc R U . . .
C95 C 0.15686(11) 0.08693(12) 0.08863(15) 0.0545(10) Uani 1 1 d . . . . .
H95A H 0.1332 0.0759 0.0851 0.082 Uiso 1 1 calc R U . . .
H95B H 0.1784 0.0620 0.1103 0.082 Uiso 1 1 calc R U . . .
H95C H 0.1500 0.0901 0.0518 0.082 Uiso 1 1 calc R U . . .
C101 C 0.10357(9) 0.19695(12) -0.08644(12) 0.0346(7) Uani 1 1 d . . . . .
C102 C 0.12898(10) 0.16567(11) -0.09739(13) 0.0496(9) Uani 1 1 d D . . . .
C103 C 0.16846(16) 0.1556(3) -0.0396(2) 0.0609(9) Uiso 0.6 1 d D . P A 1
H10A H 0.1627 0.1389 -0.0166 0.091 Uiso 0.6 1 calc R U P A 1
H10B H 0.1857 0.1339 -0.0430 0.091 Uiso 0.6 1 calc R U P A 1
H10C H 0.1822 0.1877 -0.0225 0.091 Uiso 0.6 1 calc R U P A 1
C104 C 0.1364(2) 0.1918(2) -0.1348(3) 0.0609(9) Uiso 0.6 1 d D . P A 1
H10D H 0.1494 0.2244 -0.1187 0.091 Uiso 0.6 1 calc R U P A 1
H10E H 0.1539 0.1706 -0.1383 0.091 Uiso 0.6 1 calc R U P A 1
H10F H 0.1108 0.1971 -0.1714 0.091 Uiso 0.6 1 calc R U P A 1
C105 C 0.1086(2) 0.11435(19) -0.1214(3) 0.0609(9) Uiso 0.6 1 d D . P A 1
H10G H 0.1041 0.0982 -0.0968 0.091 Uiso 0.6 1 calc R U P A 1
H10H H 0.0829 0.1193 -0.1580 0.091 Uiso 0.6 1 calc R U P A 1
H10I H 0.1259 0.0928 -0.1249 0.091 Uiso 0.6 1 calc R U P A 1
C203 C 0.17257(18) 0.1807(4) -0.0506(3) 0.0609(9) Uiso 0.4 1 d D . P A 2
H20A H 0.1757 0.2173 -0.0517 0.091 Uiso 0.4 1 calc R U P A 2
H20B H 0.1792 0.1714 -0.0149 0.091 Uiso 0.4 1 calc R U P A 2
H20C H 0.1907 0.1632 -0.0556 0.091 Uiso 0.4 1 calc R U P A 2
C204 C 0.1166(3) 0.1817(4) -0.1544(3) 0.0609(9) Uiso 0.4 1 d D . P A 2
H20D H 0.1203 0.2182 -0.1546 0.091 Uiso 0.4 1 calc R U P A 2
H20E H 0.1333 0.1640 -0.1618 0.091 Uiso 0.4 1 calc R U P A 2
H20F H 0.0883 0.1731 -0.1831 0.091 Uiso 0.4 1 calc R U P A 2
C205 C 0.1234(3) 0.10897(19) -0.0967(4) 0.0609(9) Uiso 0.4 1 d D . P A 2
H20G H 0.0955 0.1000 -0.1267 0.091 Uiso 0.4 1 calc R U P A 2
H20H H 0.1413 0.0911 -0.1018 0.091 Uiso 0.4 1 calc R U P A 2
H20I H 0.1298 0.0993 -0.0611 0.091 Uiso 0.4 1 calc R U P A 2
C111 C 0.17621(9) 0.32407(11) 0.04275(13) 0.0332(7) Uani 1 1 d . . . . .
C112 C 0.22096(9) 0.33067(13) 0.07060(14) 0.0421(8) Uani 1 1 d . . . . .
C113 C 0.23465(10) 0.28034(16) 0.06288(16) 0.0610(11) Uani 1 1 d . . . . .
H11B H 0.2286 0.2531 0.0785 0.092 Uiso 1 1 calc R U . . .
H11C H 0.2636 0.2815 0.0819 0.092 Uiso 1 1 calc R U . . .
H11D H 0.2205 0.2742 0.0233 0.092 Uiso 1 1 calc R U . . .
C114 C 0.24512(10) 0.34312(16) 0.13149(15) 0.0578(10) Uani 1 1 d . . . . .
H11E H 0.2359 0.3753 0.1359 0.087 Uiso 1 1 calc R U . . .
H11F H 0.2736 0.3457 0.1478 0.087 Uiso 1 1 calc R U . . .
H11G H 0.2415 0.3164 0.1503 0.087 Uiso 1 1 calc R U . . .
C115 C 0.22601(10) 0.37220(16) 0.04037(16) 0.0616(11) Uani 1 1 d . . . . .
H11H H 0.2182 0.4048 0.0464 0.092 Uiso 1 1 calc R U . . .
H11I H 0.2089 0.3648 0.0006 0.092 Uiso 1 1 calc R U . . .
H11J H 0.2541 0.3736 0.0547 0.092 Uiso 1 1 calc R U . . .
C121 C 0.15117(9) 0.77565(12) -0.02031(12) 0.0356(7) Uani 1 1 d . . . . .
C122 C 0.17511(12) 0.80306(12) -0.03573(15) 0.0612(11) Uani 1 1 d D . . . .
C123 C 0.1922(4) 0.7628(4) -0.0541(5) 0.0772(13) Uiso 0.4 1 d D . P B 1
H12A H 0.2076 0.7799 -0.0641 0.116 Uiso 0.4 1 calc R U P B 1
H12B H 0.2097 0.7394 -0.0236 0.116 Uiso 0.4 1 calc R U P B 1
H12C H 0.1699 0.7441 -0.0862 0.116 Uiso 0.4 1 calc R U P B 1
C124 C 0.1415(3) 0.8274(5) -0.0927(3) 0.0772(13) Uiso 0.4 1 d D . P B 1
H12D H 0.1538 0.8462 -0.1065 0.116 Uiso 0.4 1 calc R U P B 1
H12E H 0.1241 0.8008 -0.1192 0.116 Uiso 0.4 1 calc R U P B 1
H12F H 0.1255 0.8505 -0.0881 0.116 Uiso 0.4 1 calc R U P B 1
C125 C 0.2005(4) 0.8469(4) 0.0048(5) 0.0772(13) Uiso 0.4 1 d D . P B 1
H12G H 0.2153 0.8635 -0.0063 0.116 Uiso 0.4 1 calc R U P B 1
H12H H 0.1827 0.8715 0.0040 0.116 Uiso 0.4 1 calc R U P B 1
H12I H 0.2195 0.8335 0.0424 0.116 Uiso 0.4 1 calc R U P B 1
C223 C 0.1526(4) 0.8037(5) -0.0989(3) 0.0772(13) Uiso 0.4 1 d D . P B 2
H22A H 0.1689 0.8215 -0.1071 0.116 Uiso 0.4 1 calc R U P B 2
H22B H 0.1479 0.7689 -0.1126 0.116 Uiso 0.4 1 calc R U P B 2
H22C H 0.1269 0.8210 -0.1171 0.116 Uiso 0.4 1 calc R U P B 2
C224 C 0.1814(4) 0.8591(3) -0.0157(6) 0.0772(13) Uiso 0.4 1 d D . P B 2
H22D H 0.1967 0.8773 -0.0252 0.116 Uiso 0.4 1 calc R U P B 2
H22E H 0.1552 0.8754 -0.0338 0.116 Uiso 0.4 1 calc R U P B 2
H22F H 0.1962 0.8598 0.0245 0.116 Uiso 0.4 1 calc R U P B 2
C225 C 0.2181(2) 0.7797(5) 0.0014(5) 0.0772(13) Uiso 0.4 1 d D . P B 2
H22G H 0.2348 0.7960 -0.0068 0.116 Uiso 0.4 1 calc R U P B 2
H22H H 0.2301 0.7849 0.0405 0.116 Uiso 0.4 1 calc R U P B 2
H22I H 0.2164 0.7434 -0.0060 0.116 Uiso 0.4 1 calc R U P B 2
C323 C 0.1735(6) 0.7808(6) -0.0818(6) 0.0772(13) Uiso 0.3 1 d D . P B 3
H32B H 0.1455 0.7747 -0.1137 0.116 Uiso 0.3 1 calc R U P B 3
H32C H 0.1857 0.8042 -0.0925 0.116 Uiso 0.3 1 calc R U P B 3
H32D H 0.1883 0.7488 -0.0697 0.116 Uiso 0.3 1 calc R U P B 3
C324 C 0.1601(5) 0.8565(4) -0.0499(8) 0.0772(13) Uiso 0.3 1 d D . P B 3
H32E H 0.1612 0.8712 -0.0196 0.116 Uiso 0.3 1 calc R U P B 3
H32F H 0.1771 0.8764 -0.0554 0.116 Uiso 0.3 1 calc R U P B 3
H32G H 0.1324 0.8569 -0.0839 0.116 Uiso 0.3 1 calc R U P B 3
C325 C 0.2162(3) 0.8145(7) 0.0160(5) 0.0772(13) Uiso 0.3 1 d D . P B 3
H32H H 0.2141 0.8289 0.0436 0.116 Uiso 0.3 1 calc R U P B 3
H32I H 0.2320 0.7833 0.0305 0.116 Uiso 0.3 1 calc R U P B 3
H32J H 0.2294 0.8387 0.0077 0.116 Uiso 0.3 1 calc R U P B 3
C131 C 0.19899(8) 0.62436(10) 0.07975(12) 0.0277(6) Uani 1 1 d . . . . .
C132 C 0.24277(8) 0.61072(11) 0.10762(12) 0.0333(7) Uani 1 1 d . . . . .
C133 C 0.26373(10) 0.66223(14) 0.12001(16) 0.0536(9) Uani 1 1 d . . . . .
H13B H 0.2611 0.6816 0.1450 0.080 Uiso 1 1 calc R U . . .
H13C H 0.2512 0.6809 0.0854 0.080 Uiso 1 1 calc R U . . .
H13D H 0.2922 0.6569 0.1376 0.080 Uiso 1 1 calc R U . . .
C134 C 0.24622(11) 0.58059(16) 0.06826(14) 0.0577(10) Uani 1 1 d . . . . .
H13E H 0.2331 0.5478 0.0609 0.087 Uiso 1 1 calc R U . . .
H13F H 0.2746 0.5754 0.0851 0.087 Uiso 1 1 calc R U . . .
H13G H 0.2332 0.5991 0.0334 0.087 Uiso 1 1 calc R U . . .
C135 C 0.26209(9) 0.58242(13) 0.16206(13) 0.0426(8) Uani 1 1 d . . . . .
H13H H 0.2601 0.6028 0.1870 0.064 Uiso 1 1 calc R U . . .
H13I H 0.2904 0.5760 0.1793 0.064 Uiso 1 1 calc R U . . .
H13J H 0.2482 0.5502 0.1548 0.064 Uiso 1 1 calc R U . . .
C141 C 0.18994(8) 0.76475(10) 0.15615(12) 0.0278(6) Uani 1 1 d . . . . .
C142 C 0.22905(8) 0.79404(11) 0.19711(12) 0.0320(6) Uani 1 1 d . . . . .
C143 C 0.24409(10) 0.81121(14) 0.16449(15) 0.0505(9) Uani 1 1 d . . . . .
H14B H 0.2248 0.8350 0.1355 0.076 Uiso 1 1 calc R U . . .
H14C H 0.2468 0.7818 0.1475 0.076 Uiso 1 1 calc R U . . .
H14D H 0.2702 0.8278 0.1897 0.076 Uiso 1 1 calc R U . . .
C144 C 0.25995(9) 0.75990(12) 0.24467(14) 0.0446(8) Uani 1 1 d . . . . .
H14E H 0.2503 0.7495 0.2655 0.067 Uiso 1 1 calc R U . . .
H14F H 0.2854 0.7782 0.2693 0.067 Uiso 1 1 calc R U . . .
H14G H 0.2642 0.7299 0.2300 0.067 Uiso 1 1 calc R U . . .
C145 C 0.21999(10) 0.83926(12) 0.21822(14) 0.0449(8) Uani 1 1 d . . . . .
H14H H 0.2097 0.8277 0.2379 0.067 Uiso 1 1 calc R U . . .
H14I H 0.1998 0.8605 0.1869 0.067 Uiso 1 1 calc R U . . .
H14J H 0.2446 0.8588 0.2436 0.067 Uiso 1 1 calc R U . . .
Cl1 Cl -0.07441(3) -0.04938(3) -0.12121(4) 0.0474(2) Uani 1 1 d . . . . .
O21 O -0.07879(8) -0.10258(8) -0.12011(12) 0.0694(8) Uani 1 1 d . . . . .
O22 O -0.05739(11) -0.02906(10) -0.06732(13) 0.0814(9) Uani 1 1 d . . . . .
O23 O -0.11012(10) -0.02566(13) -0.16145(17) 0.1249(16) Uani 1 1 d . . . . .
O24 O -0.0466(1) -0.03876(10) -0.13154(13) 0.0775(9) Uani 1 1 d . . . . .
Cl2 Cl 0.06036(2) 0.47360(3) 0.20394(3) 0.04172(18) Uani 1 1 d . . . . .
O25 O 0.09641(7) 0.47956(11) 0.25864(9) 0.0602(7) Uani 1 1 d . . . . .
O26 O 0.04812(8) 0.42095(9) 0.19608(11) 0.0587(7) Uani 1 1 d . . . . .
O27 O 0.06653(8) 0.48582(10) 0.16391(10) 0.0636(7) Uani 1 1 d . . . . .
O28 O 0.02942(8) 0.50269(10) 0.19657(11) 0.0693(8) Uani 1 1 d . . . . .
Cl3 Cl 0.03593(2) 0.57012(3) 0.06670(3) 0.0477(2) Uani 1 1 d . . . . .
Cl4 Cl -0.02445(2) 0.58605(3) -0.05198(3) 0.0472(2) Uani 1 1 d . . . . .
C151 C 0.00987(10) 0.61486(12) 0.01313(13) 0.0423(8) Uani 1 1 d . . . . .
H15A H 0.0294 0.6351 0.0125 0.051 Uiso 1 1 calc R U . . .
H15B H -0.0048 0.6381 0.0205 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.8739(17) . ?
Mn1 O9 1.9183(19) . ?
Mn1 N2 2.010(2) . ?
Mn1 N1 2.025(2) . ?
Mn1 O4 2.1680(18) . ?
Mn1 O11 2.2043(19) . ?
Mn1 Mn3 3.1973(6) . ?
Mn1 Mn2 3.1987(6) . ?
Mn2 O1 1.8769(17) . ?
Mn2 O14 1.9335(18) . ?
Mn2 N4 2.013(2) . ?
Mn2 N3 2.024(2) . ?
Mn2 O5 2.1980(18) . ?
Mn2 O10 2.2099(19) . ?
Mn2 Mn3 3.2022(6) . ?
Mn3 O1 1.8702(17) . ?
Mn3 O12 1.9302(19) . ?
Mn3 N5 2.020(2) . ?
Mn3 N6 2.022(2) . ?
Mn3 O13 2.1743(19) . ?
Mn3 O3 2.1929(18) . ?
Mn4 O2 1.8744(18) . ?
Mn4 O15 1.9263(18) . ?
Mn4 N8 2.011(2) . ?
Mn4 N7 2.026(2) . ?
Mn4 O17 2.1864(19) . ?
Mn4 O7 2.2066(19) . ?
Mn4 Mn6 3.1969(6) . ?
Mn4 Mn5 3.1987(6) . ?
Mn5 O2 1.8711(17) . ?
Mn5 O19 1.9346(19) . ?
Mn5 N10 2.007(2) . ?
Mn5 N9 2.024(2) . ?
Mn5 O8 2.1733(18) . ?
Mn5 O16 2.190(2) . ?
Mn5 Mn6 3.2048(6) . ?
Mn6 O2 1.8722(17) . ?
Mn6 O18 1.9266(18) . ?
Mn6 N12 2.009(2) . ?
Mn6 N11 2.031(2) . ?
Mn6 O6 2.1762(18) . ?
Mn6 O20 2.2185(18) . ?
O3 N2 1.322(3) . ?
O4 N4 1.314(3) . ?
O5 N6 1.310(3) . ?
O6 N8 1.312(3) . ?
O7 N10 1.311(3) . ?
O8 N12 1.321(3) . ?
O9 C91 1.279(3) . ?
O10 C91 1.248(3) . ?
O11 C101 1.240(3) . ?
O12 C101 1.288(3) . ?
O13 C111 1.236(3) . ?
O14 C111 1.288(3) . ?
O15 C121 1.294(4) . ?
O16 C121 1.231(4) . ?
O17 C131 1.237(3) . ?
O18 C131 1.285(3) . ?
O19 C141 1.287(3) . ?
O20 C141 1.235(3) . ?
N1 C1 1.335(4) . ?
N1 C5 1.362(4) . ?
N2 C6 1.307(3) . ?
N3 C11 1.339(3) . ?
N3 C15 1.374(3) . ?
N4 C16 1.305(3) . ?
N5 C21 1.340(4) . ?
N5 C25 1.364(4) . ?
N6 C26 1.308(3) . ?
N7 C41 1.340(4) . ?
N7 C37 1.368(3) . ?
N8 C36 1.308(3) . ?
N9 C51 1.334(4) . ?
N9 C55 1.359(4) . ?
N10 C56 1.307(3) . ?
N11 C71 1.337(4) . ?
N11 C75 1.362(3) . ?
N12 C76 1.298(3) . ?
C1 C2 1.368(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.391(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.368(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.463(4) . ?
C6 C7 1.489(4) . ?
C7 C78 1.541(4) 5_565 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C11 C12 1.378(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.390(4) . ?
C13 C14 1.395(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.389(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.460(4) . ?
C16 C17 1.497(4) . ?
C17 C58 1.557(4) 5_565 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.378(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(5) . ?
C23 C24 1.379(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.381(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.462(4) . ?
C26 C27 1.492(4) . ?
C27 C28 1.541(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.529(4) . ?
C28 C35 1.546(4) . ?
C28 H28A 1.0000 . ?
C29 C34 1.352(5) . ?
C29 C30 1.415(5) . ?
C30 C31 1.370(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.318(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.390(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.459(6) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.502(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.449(4) . ?
C37 C38 1.392(4) . ?
C38 C39 1.383(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.369(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.383(4) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C51 C52 1.377(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.371(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.367(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.384(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.465(4) . ?
C56 C57 1.499(4) . ?
C57 C58 1.549(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.521(4) . ?
C58 C17 1.557(4) 5_565 ?
C58 H58A 1.0000 . ?
C59 C60 1.377(4) . ?
C59 C64 1.388(4) . ?
C60 C61 1.393(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.388(4) . ?
C61 H61A 0.9500 . ?
C62 C63 1.371(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.388(4) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C71 C72 1.386(4) . ?
C71 H71A 0.9500 . ?
C72 C73 1.374(5) . ?
C72 H72A 0.9500 . ?
C73 C74 1.379(4) . ?
C73 H73A 0.9500 . ?
C74 C75 1.387(4) . ?
C74 H74A 0.9500 . ?
C75 C76 1.465(4) . ?
C76 C77 1.502(4) . ?
C77 C78 1.559(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.520(4) . ?
C78 C7 1.541(4) 5_565 ?
C78 H78A 1.0000 . ?
C79 C80 1.371(4) . ?
C79 C84 1.389(4) . ?
C80 C81 1.384(4) . ?
C80 H80A 0.9500 . ?
C81 C82 1.368(5) . ?
C81 H81A 0.9500 . ?
C82 C83 1.378(5) . ?
C82 H82A 0.9500 . ?
C83 C84 1.379(5) . ?
C83 H83A 0.9500 . ?
C84 H84A 0.9500 . ?
C91 C92 1.531(4) . ?
C92 C93 1.525(5) . ?
C92 C94 1.531(4) . ?
C92 C95 1.534(4) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C101 C102 1.543(4) . ?
C102 C104 1.522(4) . ?
C102 C205 1.523(4) . ?
C102 C105 1.534(4) . ?
C102 C103 1.536(4) . ?
C102 C203 1.537(4) . ?
C102 C204 1.540(4) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C203 H20A 0.9800 . ?
C203 H20B 0.9800 . ?
C203 H20C 0.9800 . ?
C204 H20D 0.9800 . ?
C204 H20E 0.9800 . ?
C204 H20F 0.9800 . ?
C205 H20G 0.9800 . ?
C205 H20H 0.9800 . ?
C205 H20I 0.9800 . ?
C111 C112 1.531(4) . ?
C112 C114 1.512(5) . ?
C112 C113 1.527(5) . ?
C112 C115 1.532(5) . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C121 C122 1.532(4) . ?
C122 C323 1.490(9) . ?
C122 C325 1.495(9) . ?
C122 C324 1.503(9) . ?
C122 C223 1.544(5) . ?
C122 C125 1.552(5) . ?
C122 C124 1.559(5) . ?
C122 C225 1.561(5) . ?
C122 C224 1.567(5) . ?
C122 C123 1.569(5) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C224 H22D 0.9800 . ?
C224 H22E 0.9800 . ?
C224 H22F 0.9800 . ?
C225 H22G 0.9800 . ?
C225 H22H 0.9800 . ?
C225 H22I 0.9800 . ?
C323 H32B 0.9800 . ?
C323 H32C 0.9800 . ?
C323 H32D 0.9800 . ?
C324 H32E 0.9800 . ?
C324 H32F 0.9800 . ?
C324 H32G 0.9800 . ?
C325 H32H 0.9800 . ?
C325 H32I 0.9800 . ?
C325 H32J 0.9800 . ?
C131 C132 1.528(4) . ?
C132 C134 1.522(4) . ?
C132 C135 1.527(4) . ?
C132 C133 1.542(4) . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C134 H13E 0.9800 . ?
C134 H13F 0.9800 . ?
C134 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C135 H13J 0.9800 . ?
C141 C142 1.536(4) . ?
C142 C145 1.516(4) . ?
C142 C144 1.520(4) . ?
C142 C143 1.540(4) . ?
C143 H14B 0.9800 . ?
C143 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C144 H14E 0.9800 . ?
C144 H14F 0.9800 . ?
C144 H14G 0.9800 . ?
C145 H14H 0.9800 . ?
C145 H14I 0.9800 . ?
C145 H14J 0.9800 . ?
Cl1 O23 1.381(3) . ?
Cl1 O24 1.415(3) . ?
Cl1 O21 1.425(2) . ?
Cl1 O22 1.438(3) . ?
Cl2 O28 1.409(3) . ?
Cl2 O25 1.420(2) . ?
Cl2 O27 1.434(2) . ?
Cl2 O26 1.456(3) . ?
Cl3 C151 1.758(3) . ?
Cl4 C151 1.763(3) . ?
C151 H15A 0.9900 . ?
C151 H15B 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
O1 Mn1 O9 95.07(8) . . ?
O1 Mn1 N2 91.68(8) . . ?
O9 Mn1 N2 171.53(9) . . ?
O1 Mn1 N1 170.62(9) . . ?
O9 Mn1 N1 94.30(9) . . ?
N2 Mn1 N1 78.98(9) . . ?
O1 Mn1 O4 89.02(7) . . ?
O9 Mn1 O4 95.05(8) . . ?
N2 Mn1 O4 90.17(8) . . ?
N1 Mn1 O4 90.14(8) . . ?
O1 Mn1 O11 87.43(7) . . ?
O9 Mn1 O11 89.78(8) . . ?
N2 Mn1 O11 85.42(8) . . ?
N1 Mn1 O11 92.63(9) . . ?
O4 Mn1 O11 174.25(7) . . ?
O1 Mn1 Mn3 31.32(5) . . ?
O9 Mn1 Mn3 120.95(6) . . ?
N2 Mn1 Mn3 64.02(6) . . ?
N1 Mn1 Mn3 140.46(7) . . ?
O4 Mn1 Mn3 102.85(5) . . ?
O11 Mn1 Mn3 71.89(5) . . ?
O1 Mn1 Mn2 31.51(5) . . ?
O9 Mn1 Mn2 81.40(6) . . ?
N2 Mn1 Mn2 106.97(6) . . ?
N1 Mn1 Mn2 151.38(7) . . ?
O4 Mn1 Mn2 62.32(5) . . ?
O11 Mn1 Mn2 115.52(5) . . ?
Mn3 Mn1 Mn2 60.088(13) . . ?
O1 Mn2 O14 95.59(8) . . ?
O1 Mn2 N4 91.45(8) . . ?
O14 Mn2 N4 172.79(9) . . ?
O1 Mn2 N3 169.90(8) . . ?
O14 Mn2 N3 94.05(8) . . ?
N4 Mn2 N3 79.00(9) . . ?
O1 Mn2 O5 87.67(7) . . ?
O14 Mn2 O5 94.60(7) . . ?
N4 Mn2 O5 87.19(8) . . ?
N3 Mn2 O5 88.58(8) . . ?
O1 Mn2 O10 87.22(7) . . ?
O14 Mn2 O10 92.20(8) . . ?
N4 Mn2 O10 86.62(8) . . ?
N3 Mn2 O10 95.41(8) . . ?
O5 Mn2 O10 171.86(7) . . ?
O1 Mn2 Mn1 31.45(5) . . ?
O14 Mn2 Mn1 122.56(6) . . ?
N4 Mn2 Mn1 63.77(6) . . ?
N3 Mn2 Mn1 140.94(6) . . ?
O5 Mn2 Mn1 100.40(5) . . ?
O10 Mn2 Mn1 72.08(5) . . ?
O1 Mn2 Mn3 31.22(5) . . ?
O14 Mn2 Mn3 80.46(6) . . ?
N4 Mn2 Mn3 106.49(6) . . ?
N3 Mn2 Mn3 149.33(6) . . ?
O5 Mn2 Mn3 62.10(5) . . ?
O10 Mn2 Mn3 114.84(5) . . ?
Mn1 Mn2 Mn3 59.933(12) . . ?
O1 Mn3 O12 95.89(8) . . ?
O1 Mn3 N5 169.75(8) . . ?
O12 Mn3 N5 93.94(9) . . ?
O1 Mn3 N6 91.20(8) . . ?
O12 Mn3 N6 172.64(9) . . ?
N5 Mn3 N6 79.09(9) . . ?
O1 Mn3 O13 89.06(7) . . ?
O12 Mn3 O13 91.84(8) . . ?
N5 Mn3 O13 93.52(8) . . ?
N6 Mn3 O13 86.27(8) . . ?
O1 Mn3 O3 88.66(7) . . ?
O12 Mn3 O3 95.35(8) . . ?
N5 Mn3 O3 87.56(8) . . ?
N6 Mn3 O3 86.79(8) . . ?
O13 Mn3 O3 172.64(7) . . ?
O1 Mn3 Mn1 31.39(5) . . ?
O12 Mn3 Mn1 81.81(6) . . ?
N5 Mn3 Mn1 148.87(7) . . ?
N6 Mn3 Mn1 105.38(6) . . ?
O13 Mn3 Mn1 117.35(5) . . ?
O3 Mn3 Mn1 62.38(5) . . ?
O1 Mn3 Mn2 31.35(5) . . ?
O12 Mn3 Mn2 122.02(6) . . ?
N5 Mn3 Mn2 141.09(7) . . ?
N6 Mn3 Mn2 64.14(6) . . ?
O13 Mn3 Mn2 72.72(5) . . ?
O3 Mn3 Mn2 101.99(5) . . ?
Mn1 Mn3 Mn2 59.979(12) . . ?
O2 Mn4 O15 96.49(8) . . ?
O2 Mn4 N8 91.38(8) . . ?
O15 Mn4 N8 172.13(9) . . ?
O2 Mn4 N7 170.09(8) . . ?
O15 Mn4 N7 92.75(9) . . ?
N8 Mn4 N7 79.40(9) . . ?
O2 Mn4 O17 87.97(7) . . ?
O15 Mn4 O17 93.29(8) . . ?
N8 Mn4 O17 86.84(8) . . ?
N7 Mn4 O17 95.09(8) . . ?
O2 Mn4 O7 87.47(7) . . ?
O15 Mn4 O7 94.02(8) . . ?
N8 Mn4 O7 86.44(8) . . ?
N7 Mn4 O7 88.32(8) . . ?
O17 Mn4 O7 171.78(7) . . ?
O2 Mn4 Mn6 31.41(5) . . ?
O15 Mn4 Mn6 123.44(6) . . ?
N8 Mn4 Mn6 64.06(6) . . ?
N7 Mn4 Mn6 141.53(6) . . ?
O17 Mn4 Mn6 72.30(5) . . ?
O7 Mn4 Mn6 100.44(5) . . ?
O2 Mn4 Mn5 31.32(5) . . ?
O15 Mn4 Mn5 80.69(6) . . ?
N8 Mn4 Mn5 106.35(6) . . ?
N7 Mn4 Mn5 148.77(7) . . ?
O17 Mn4 Mn5 115.65(5) . . ?
O7 Mn4 Mn5 62.01(5) . . ?
Mn6 Mn4 Mn5 60.144(13) . . ?
O2 Mn5 O19 95.84(8) . . ?
O2 Mn5 N10 91.33(8) . . ?
O19 Mn5 N10 172.08(8) . . ?
O2 Mn5 N9 170.24(9) . . ?
O19 Mn5 N9 93.68(9) . . ?
N10 Mn5 N9 79.05(9) . . ?
O2 Mn5 O8 88.59(7) . . ?
O19 Mn5 O8 93.98(8) . . ?
N10 Mn5 O8 89.54(8) . . ?
N9 Mn5 O8 92.90(8) . . ?
O2 Mn5 O16 88.35(7) . . ?
O19 Mn5 O16 90.54(8) . . ?
N10 Mn5 O16 86.31(8) . . ?
N9 Mn5 O16 89.42(9) . . ?
O8 Mn5 O16 174.78(7) . . ?
O2 Mn5 Mn4 31.38(5) . . ?
O19 Mn5 Mn4 121.99(6) . . ?
N10 Mn5 Mn4 63.88(6) . . ?
N9 Mn5 Mn4 139.26(7) . . ?
O8 Mn5 Mn4 102.61(5) . . ?
O16 Mn5 Mn4 72.70(5) . . ?
O2 Mn5 Mn6 31.13(5) . . ?
O19 Mn5 Mn6 81.49(6) . . ?
N10 Mn5 Mn6 106.42(6) . . ?
N9 Mn5 Mn6 154.15(7) . . ?
O8 Mn5 Mn6 62.37(5) . . ?
O16 Mn5 Mn6 115.88(5) . . ?
Mn4 Mn5 Mn6 59.901(13) . . ?
O2 Mn6 O18 95.96(8) . . ?
O2 Mn6 N12 91.05(8) . . ?
O18 Mn6 N12 172.17(8) . . ?
O2 Mn6 N11 169.87(8) . . ?
O18 Mn6 N11 94.06(8) . . ?
N12 Mn6 N11 78.85(9) . . ?
O2 Mn6 O6 88.35(7) . . ?
O18 Mn6 O6 93.92(7) . . ?
N12 Mn6 O6 89.73(8) . . ?
N11 Mn6 O6 92.43(8) . . ?
O2 Mn6 O20 85.95(7) . . ?
O18 Mn6 O20 89.14(7) . . ?
N12 Mn6 O20 87.90(8) . . ?
N11 Mn6 O20 92.75(8) . . ?
O6 Mn6 O20 173.78(7) . . ?
O2 Mn6 Mn4 31.45(5) . . ?
O18 Mn6 Mn4 81.09(5) . . ?
N12 Mn6 Mn4 106.74(6) . . ?
N11 Mn6 Mn4 153.40(6) . . ?
O6 Mn6 Mn4 62.09(5) . . ?
O20 Mn6 Mn4 113.18(5) . . ?
O2 Mn6 Mn5 31.10(5) . . ?
O18 Mn6 Mn5 122.12(5) . . ?
N12 Mn6 Mn5 63.61(6) . . ?
N11 Mn6 Mn5 139.35(6) . . ?
O6 Mn6 Mn5 101.97(5) . . ?
O20 Mn6 Mn5 71.83(5) . . ?
Mn4 Mn6 Mn5 59.955(12) . . ?
Mn3 O1 Mn1 117.29(9) . . ?
Mn3 O1 Mn2 117.43(9) . . ?
Mn1 O1 Mn2 117.04(9) . . ?
Mn5 O2 Mn6 117.77(9) . . ?
Mn5 O2 Mn4 117.30(9) . . ?
Mn6 O2 Mn4 117.14(9) . . ?
N2 O3 Mn3 110.99(14) . . ?
N4 O4 Mn1 112.31(14) . . ?
N6 O5 Mn2 111.89(14) . . ?
N8 O6 Mn6 112.46(14) . . ?
N10 O7 Mn4 110.42(14) . . ?
N12 O8 Mn5 111.62(14) . . ?
C91 O9 Mn1 129.67(18) . . ?
C91 O10 Mn2 128.96(18) . . ?
C101 O11 Mn1 130.08(19) . . ?
C101 O12 Mn3 128.71(18) . . ?
C111 O13 Mn3 130.47(18) . . ?
C111 O14 Mn2 130.26(19) . . ?
C121 O15 Mn4 130.38(19) . . ?
C121 O16 Mn5 130.34(18) . . ?
C131 O17 Mn4 129.90(17) . . ?
C131 O18 Mn6 129.15(17) . . ?
C141 O19 Mn5 128.45(17) . . ?
C141 O20 Mn6 130.01(18) . . ?
C1 N1 C5 119.9(3) . . ?
C1 N1 Mn1 126.0(2) . . ?
C5 N1 Mn1 114.13(19) . . ?
C6 N2 O3 120.9(2) . . ?
C6 N2 Mn1 117.97(19) . . ?
O3 N2 Mn1 121.10(16) . . ?
C11 N3 C15 119.4(2) . . ?
C11 N3 Mn2 126.35(19) . . ?
C15 N3 Mn2 114.13(17) . . ?
C16 N4 O4 121.5(2) . . ?
C16 N4 Mn2 117.67(18) . . ?
O4 N4 Mn2 120.78(15) . . ?
C21 N5 C25 119.0(2) . . ?
C21 N5 Mn3 126.9(2) . . ?
C25 N5 Mn3 113.98(18) . . ?
C26 N6 O5 122.0(2) . . ?
C26 N6 Mn3 117.40(18) . . ?
O5 N6 Mn3 120.56(15) . . ?
C41 N7 C37 119.6(2) . . ?
C41 N7 Mn4 126.9(2) . . ?
C37 N7 Mn4 113.11(17) . . ?
C36 N8 O6 122.5(2) . . ?
C36 N8 Mn4 116.99(17) . . ?
O6 N8 Mn4 120.50(15) . . ?
C51 N9 C55 120.2(3) . . ?
C51 N9 Mn5 125.5(2) . . ?
C55 N9 Mn5 114.21(19) . . ?
C56 N10 O7 121.0(2) . . ?
C56 N10 Mn5 117.77(19) . . ?
O7 N10 Mn5 121.19(16) . . ?
C71 N11 C75 120.6(2) . . ?
C71 N11 Mn6 125.53(19) . . ?
C75 N11 Mn6 113.84(17) . . ?
C76 N12 O8 120.9(2) . . ?
C76 N12 Mn6 117.85(18) . . ?
O8 N12 Mn6 121.28(15) . . ?
N1 C1 C2 121.5(3) . . ?
N1 C1 H1A 119.3 . . ?
C2 C1 H1A 119.3 . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 120.9(3) . . ?
N1 C5 C6 115.4(3) . . ?
C4 C5 C6 123.7(3) . . ?
N2 C6 C5 113.4(3) . . ?
N2 C6 C7 123.6(3) . . ?
C5 C6 C7 122.9(2) . . ?
C6 C7 C78 113.6(2) . 5_565 ?
C6 C7 H7A 108.9 . . ?
C78 C7 H7A 108.9 5_565 . ?
C6 C7 H7B 108.9 . . ?
C78 C7 H7B 108.9 5_565 . ?
H7A C7 H7B 107.7 . . ?
N3 C11 C12 123.2(3) . . ?
N3 C11 H11A 118.4 . . ?
C12 C11 H11A 118.4 . . ?
C11 C12 C13 117.9(3) . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
N3 C15 C14 120.2(2) . . ?
N3 C15 C16 114.7(2) . . ?
C14 C15 C16 125.1(2) . . ?
N4 C16 C15 114.1(2) . . ?
N4 C16 C17 121.4(2) . . ?
C15 C16 C17 124.4(2) . . ?
C16 C17 C58 111.2(2) . 5_565 ?
C16 C17 H17A 109.4 . . ?
C58 C17 H17A 109.4 5_565 . ?
C16 C17 H17B 109.4 . . ?
C58 C17 H17B 109.4 5_565 . ?
H17A C17 H17B 108.0 . . ?
N5 C21 C22 123.3(3) . . ?
N5 C21 H21A 118.4 . . ?
C22 C21 H21A 118.4 . . ?
C21 C22 C23 117.6(3) . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
N5 C25 C24 120.3(3) . . ?
N5 C25 C26 115.6(2) . . ?
C24 C25 C26 124.1(3) . . ?
N6 C26 C25 113.5(2) . . ?
N6 C26 C27 124.4(2) . . ?
C25 C26 C27 122.1(2) . . ?
C26 C27 C28 113.6(2) . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C27 111.6(2) . . ?
C29 C28 C35 111.3(2) . . ?
C27 C28 C35 109.0(2) . . ?
C29 C28 H28A 108.3 . . ?
C27 C28 H28A 108.3 . . ?
C35 C28 H28A 108.3 . . ?
C34 C29 C30 118.8(3) . . ?
C34 C29 C28 121.9(3) . . ?
C30 C29 C28 119.3(3) . . ?
C31 C30 C29 122.2(4) . . ?
C31 C30 H30A 118.9 . . ?
C29 C30 H30A 118.9 . . ?
C32 C31 C30 118.5(5) . . ?
C32 C31 H31A 120.7 . . ?
C30 C31 H31A 120.7 . . ?
C31 C32 C33 124.2(5) . . ?
C31 C32 H32A 117.9 . . ?
C33 C32 H32A 117.9 . . ?
C32 C33 C34 116.8(4) . . ?
C32 C33 H33A 121.6 . . ?
C34 C33 H33A 121.6 . . ?
C29 C34 C33 119.6(4) . . ?
C29 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C36 C35 C28 112.1(2) . . ?
C36 C35 H35A 109.2 . . ?
C28 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C28 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
N8 C36 C37 114.3(2) . . ?
N8 C36 C35 123.6(2) . . ?
C37 C36 C35 122.2(2) . . ?
N7 C37 C38 119.9(2) . . ?
N7 C37 C36 115.5(2) . . ?
C38 C37 C36 124.6(3) . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39A 120.1 . . ?
C38 C39 H39A 120.1 . . ?
C39 C40 C41 118.8(3) . . ?
C39 C40 H40A 120.6 . . ?
C41 C40 H40A 120.6 . . ?
N7 C41 C40 122.2(3) . . ?
N7 C41 H41A 118.9 . . ?
C40 C41 H41A 118.9 . . ?
N9 C51 C52 121.5(3) . . ?
N9 C51 H51A 119.3 . . ?
C52 C51 H51A 119.3 . . ?
C53 C52 C51 118.6(3) . . ?
C53 C52 H52A 120.7 . . ?
C51 C52 H52A 120.7 . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H53A 119.7 . . ?
C52 C53 H53A 119.7 . . ?
C53 C54 C55 119.1(3) . . ?
C53 C54 H54A 120.5 . . ?
C55 C54 H54A 120.5 . . ?
N9 C55 C54 120.1(3) . . ?
N9 C55 C56 115.2(2) . . ?
C54 C55 C56 124.6(3) . . ?
N10 C56 C55 113.5(2) . . ?
N10 C56 C57 123.1(3) . . ?
C55 C56 C57 123.3(2) . . ?
C56 C57 C58 113.7(2) . . ?
C56 C57 H57A 108.8 . . ?
C58 C57 H57A 108.8 . . ?
C56 C57 H57B 108.8 . . ?
C58 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C59 C58 C57 111.4(2) . . ?
C59 C58 C17 110.3(2) . 5_565 ?
C57 C58 C17 110.6(2) . 5_565 ?
C59 C58 H58A 108.2 . . ?
C57 C58 H58A 108.2 . . ?
C17 C58 H58A 108.2 5_565 . ?
C60 C59 C64 118.6(3) . . ?
C60 C59 C58 119.6(2) . . ?
C64 C59 C58 121.8(2) . . ?
C59 C60 C61 121.3(3) . . ?
C59 C60 H60A 119.4 . . ?
C61 C60 H60A 119.4 . . ?
C62 C61 C60 119.1(3) . . ?
C62 C61 H61A 120.4 . . ?
C60 C61 H61A 120.4 . . ?
C63 C62 C61 120.2(3) . . ?
C63 C62 H62A 119.9 . . ?
C61 C62 H62A 119.9 . . ?
C62 C63 C64 120.1(3) . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C63 C64 C59 120.7(3) . . ?
C63 C64 H64A 119.6 . . ?
C59 C64 H64A 119.6 . . ?
N11 C71 C72 121.3(3) . . ?
N11 C71 H71A 119.4 . . ?
C72 C71 H71A 119.4 . . ?
C73 C72 C71 118.9(3) . . ?
C73 C72 H72A 120.6 . . ?
C71 C72 H72A 120.6 . . ?
C72 C73 C74 119.9(3) . . ?
C72 C73 H73A 120.1 . . ?
C74 C73 H73A 120.1 . . ?
C73 C74 C75 119.6(3) . . ?
C73 C74 H74A 120.2 . . ?
C75 C74 H74A 120.2 . . ?
N11 C75 C74 119.7(3) . . ?
N11 C75 C76 114.9(2) . . ?
C74 C75 C76 125.4(3) . . ?
N12 C76 C75 113.9(2) . . ?
N12 C76 C77 121.4(2) . . ?
C75 C76 C77 124.4(2) . . ?
C76 C77 C78 110.7(2) . . ?
C76 C77 H77A 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C79 C78 C7 112.3(2) . 5_565 ?
C79 C78 C77 110.1(2) . . ?
C7 C78 C77 110.1(2) 5_565 . ?
C79 C78 H78A 108.1 . . ?
C7 C78 H78A 108.1 5_565 . ?
C77 C78 H78A 108.1 . . ?
C80 C79 C84 117.8(3) . . ?
C80 C79 C78 122.6(2) . . ?
C84 C79 C78 119.5(3) . . ?
C79 C80 C81 121.8(3) . . ?
C79 C80 H80A 119.1 . . ?
C81 C80 H80A 119.1 . . ?
C82 C81 C80 120.1(3) . . ?
C82 C81 H81A 119.9 . . ?
C80 C81 H81A 119.9 . . ?
C81 C82 C83 118.8(3) . . ?
C81 C82 H82A 120.6 . . ?
C83 C82 H82A 120.6 . . ?
C82 C83 C84 121.0(3) . . ?
C82 C83 H83A 119.5 . . ?
C84 C83 H83A 119.5 . . ?
C83 C84 C79 120.4(3) . . ?
C83 C84 H84A 119.8 . . ?
C79 C84 H84A 119.8 . . ?
O10 C91 O9 125.1(3) . . ?
O10 C91 C92 118.3(3) . . ?
O9 C91 C92 116.6(2) . . ?
C93 C92 C91 106.4(3) . . ?
C93 C92 C94 109.6(3) . . ?
C91 C92 C94 108.8(2) . . ?
C93 C92 C95 110.8(3) . . ?
C91 C92 C95 111.1(3) . . ?
C94 C92 C95 110.1(3) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O11 C101 O12 125.2(3) . . ?
O11 C101 C102 118.6(3) . . ?
O12 C101 C102 116.2(3) . . ?
C104 C102 C105 110.8(4) . . ?
C104 C102 C103 111.4(4) . . ?
C105 C102 C103 107.0(4) . . ?
C205 C102 C203 110.5(6) . . ?
C205 C102 C204 109.9(6) . . ?
C203 C102 C204 111.4(6) . . ?
C104 C102 C101 114.0(4) . . ?
C205 C102 C101 113.1(5) . . ?
C105 C102 C101 108.8(4) . . ?
C103 C102 C101 104.6(3) . . ?
C203 C102 C101 104.6(4) . . ?
C204 C102 C101 107.2(5) . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C102 C104 H10D 109.5 . . ?
C102 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C102 C105 H10G 109.5 . . ?
C102 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C102 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C102 C203 H20A 109.5 . . ?
C102 C203 H20B 109.5 . . ?
H20A C203 H20B 109.5 . . ?
C102 C203 H20C 109.5 . . ?
H20A C203 H20C 109.5 . . ?
H20B C203 H20C 109.5 . . ?
C102 C204 H20D 109.5 . . ?
C102 C204 H20E 109.5 . . ?
H20D C204 H20E 109.5 . . ?
C102 C204 H20F 109.5 . . ?
H20D C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
C102 C205 H20G 109.5 . . ?
C102 C205 H20H 109.5 . . ?
H20G C205 H20H 109.5 . . ?
C102 C205 H20I 109.5 . . ?
H20G C205 H20I 109.5 . . ?
H20H C205 H20I 109.5 . . ?
O13 C111 O14 125.3(3) . . ?
O13 C111 C112 118.8(3) . . ?
O14 C111 C112 115.8(3) . . ?
C114 C112 C113 110.3(3) . . ?
C114 C112 C111 112.4(3) . . ?
C113 C112 C111 105.5(3) . . ?
C114 C112 C115 110.3(3) . . ?
C113 C112 C115 109.2(3) . . ?
C111 C112 C115 108.9(3) . . ?
C112 C113 H11B 109.5 . . ?
C112 C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C112 C113 H11D 109.5 . . ?
H11B C113 H11D 109.5 . . ?
H11C C113 H11D 109.5 . . ?
C112 C114 H11E 109.5 . . ?
C112 C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C112 C114 H11G 109.5 . . ?
H11E C114 H11G 109.5 . . ?
H11F C114 H11G 109.5 . . ?
C112 C115 H11H 109.5 . . ?
C112 C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C112 C115 H11J 109.5 . . ?
H11H C115 H11J 109.5 . . ?
H11I C115 H11J 109.5 . . ?
O16 C121 O15 125.5(3) . . ?
O16 C121 C122 119.7(3) . . ?
O15 C121 C122 114.8(3) . . ?
C323 C122 C325 115.6(10) . . ?
C323 C122 C324 109.5(10) . . ?
C325 C122 C324 97.1(9) . . ?
C323 C122 C121 116.4(7) . . ?
C325 C122 C121 109.0(7) . . ?
C324 C122 C121 107.2(7) . . ?
C121 C122 C223 111.9(5) . . ?
C121 C122 C125 111.8(5) . . ?
C121 C122 C124 102.7(5) . . ?
C125 C122 C124 107.0(7) . . ?
C121 C122 C225 106.1(5) . . ?
C223 C122 C225 117.7(7) . . ?
C121 C122 C224 108.3(5) . . ?
C223 C122 C224 107.8(7) . . ?
C225 C122 C224 104.5(7) . . ?
C121 C122 C123 108.7(5) . . ?
C125 C122 C123 123.5(7) . . ?
C124 C122 C123 100.6(7) . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C122 C124 H12D 109.5 . . ?
C122 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C122 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C122 C125 H12G 109.5 . . ?
C122 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C122 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C122 C223 H22A 109.5 . . ?
C122 C223 H22B 109.5 . . ?
H22A C223 H22B 109.5 . . ?
C122 C223 H22C 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
C122 C224 H22D 109.5 . . ?
C122 C224 H22E 109.5 . . ?
H22D C224 H22E 109.5 . . ?
C122 C224 H22F 109.5 . . ?
H22D C224 H22F 109.5 . . ?
H22E C224 H22F 109.5 . . ?
C122 C225 H22G 109.5 . . ?
C122 C225 H22H 109.5 . . ?
H22G C225 H22H 109.5 . . ?
C122 C225 H22I 109.5 . . ?
H22G C225 H22I 109.5 . . ?
H22H C225 H22I 109.5 . . ?
C122 C323 H32B 109.5 . . ?
C122 C323 H32C 109.5 . . ?
H32B C323 H32C 109.5 . . ?
C122 C323 H32D 109.5 . . ?
H32B C323 H32D 109.5 . . ?
H32C C323 H32D 109.5 . . ?
C122 C324 H32E 109.5 . . ?
C122 C324 H32F 109.5 . . ?
H32E C324 H32F 109.5 . . ?
C122 C324 H32G 109.5 . . ?
H32E C324 H32G 109.5 . . ?
H32F C324 H32G 109.5 . . ?
C122 C325 H32H 109.5 . . ?
C122 C325 H32I 109.5 . . ?
H32H C325 H32I 109.5 . . ?
C122 C325 H32J 109.5 . . ?
H32H C325 H32J 109.5 . . ?
H32I C325 H32J 109.5 . . ?
O17 C131 O18 125.3(2) . . ?
O17 C131 C132 119.4(2) . . ?
O18 C131 C132 115.2(2) . . ?
C134 C132 C135 110.9(3) . . ?
C134 C132 C131 110.5(2) . . ?
C135 C132 C131 112.4(2) . . ?
C134 C132 C133 110.0(3) . . ?
C135 C132 C133 108.9(3) . . ?
C131 C132 C133 104.0(2) . . ?
C132 C133 H13B 109.5 . . ?
C132 C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C132 C133 H13D 109.5 . . ?
H13B C133 H13D 109.5 . . ?
H13C C133 H13D 109.5 . . ?
C132 C134 H13E 109.5 . . ?
C132 C134 H13F 109.5 . . ?
H13E C134 H13F 109.5 . . ?
C132 C134 H13G 109.5 . . ?
H13E C134 H13G 109.5 . . ?
H13F C134 H13G 109.5 . . ?
C132 C135 H13H 109.5 . . ?
C132 C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C132 C135 H13J 109.5 . . ?
H13H C135 H13J 109.5 . . ?
H13I C135 H13J 109.5 . . ?
O20 C141 O19 125.0(3) . . ?
O20 C141 C142 120.4(2) . . ?
O19 C141 C142 114.6(2) . . ?
C145 C142 C144 110.8(3) . . ?
C145 C142 C141 108.8(2) . . ?
C144 C142 C141 110.0(2) . . ?
C145 C142 C143 110.6(3) . . ?
C144 C142 C143 110.1(3) . . ?
C141 C142 C143 106.4(2) . . ?
C142 C143 H14B 109.5 . . ?
C142 C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
C142 C143 H14D 109.5 . . ?
H14B C143 H14D 109.5 . . ?
H14C C143 H14D 109.5 . . ?
C142 C144 H14E 109.5 . . ?
C142 C144 H14F 109.5 . . ?
H14E C144 H14F 109.5 . . ?
C142 C144 H14G 109.5 . . ?
H14E C144 H14G 109.5 . . ?
H14F C144 H14G 109.5 . . ?
C142 C145 H14H 109.5 . . ?
C142 C145 H14I 109.5 . . ?
H14H C145 H14I 109.5 . . ?
C142 C145 H14J 109.5 . . ?
H14H C145 H14J 109.5 . . ?
H14I C145 H14J 109.5 . . ?
O23 Cl1 O24 108.1(2) . . ?
O23 Cl1 O21 112.7(2) . . ?
O24 Cl1 O21 109.79(18) . . ?
O23 Cl1 O22 110.9(2) . . ?
O24 Cl1 O22 106.21(19) . . ?
O21 Cl1 O22 108.93(17) . . ?
O28 Cl2 O25 110.23(16) . . ?
O28 Cl2 O27 111.88(18) . . ?
O25 Cl2 O27 110.92(16) . . ?
O28 Cl2 O26 107.36(16) . . ?
O25 Cl2 O26 108.44(16) . . ?
O27 Cl2 O26 107.85(15) . . ?
Cl3 C151 Cl4 111.83(17) . . ?
Cl3 C151 H15A 109.3 . . ?
Cl4 C151 H15A 109.3 . . ?
Cl3 C151 H15B 109.3 . . ?
Cl4 C151 H15B 109.3 . . ?
H15A C151 H15B 107.9 . . ?

_refine_diff_density_max         0.779
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.083

_shelxl_version_number           2014/6

