# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_s1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1981690'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2020-02-04 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_s1_a_sq             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         42 Report
RESPONSE: Disordered alkyl chains and proline ligands are modeled isotropically due to the low data-to-parameters ratio caused by the low 2-theta cutoff.
;
_vrf_PLAT241_s1_a_sq             
;
PROBLEM: High   MainMol Ueq as Compared to Neighbors of        O38 Check
RESPONSE: Large differences in thermal parameters/disorder are normal for these structures
;
_vrf_PLAT242_s1_a_sq             
;
PROBLEM: Low    MainMol Ueq as Compared to Neighbors of       C116 Check
RESPONSE: Large differences in thermal parameters/disorder are normal for these structures
;
_vrf_PLAT934_s1_a_sq             
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         18 Check
RESPONSE: Because of known omissions in the model such as isotropic non-H atoms, we did not remove outliers since they may indicate errors in the model.
;
_vrf_THETM01_s1_a_sq             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Diffraction limit for the crystal is low due to large unit cell and large regions of disordered matter
;
_vrf_PLAT084_s1_a_sq             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: Mainly caused by low intensity data
;
_vrf_PLAT220_s1_a_sq             
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range       10.0 Ratio
RESPONSE: Large differences in thermal parameters/disorder are normal for these structures
;
_vrf_PLAT241_s1_a_sq_2           
;
PROBLEM: High   MainMol Ueq as Compared to Neighbors of        N1P Check
RESPONSE: Large differences in thermal parameters/disorder are normal for these structures
;
_vrf_PLAT242_s1_a_sq_2           
;
PROBLEM: Low    MainMol Ueq as Compared to Neighbors of       C114 Check
RESPONSE: Large differences in thermal parameters/disorder are normal for these structures
;
_vrf_PLAT315_s1_a_sq             
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C34 Check
RESPONSE: C atom positions for some disordered groups are approximate and were not used to calculate H atom positions.
;
_vrf_PLAT341_s1_a_sq             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01614 Ang.
RESPONSE: Mainly caused by low intensity data and low data to parameters
;
_vrf_PLAT430_s1_a_sq             
;
PROBLEM: Short Inter D...A Contact  O6       ..O42      .       2.66 Ang.
RESPONSE: H atoms for -OH groups could not be located.
;
# Added during the CSD deposition process: Tuesday 04 February 2020 12:55 AM
# end Validation Reply Form

_audit_creation_date             2019-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C250 H140 Mn24 N2 O130'
_chemical_formula_sum            'C250 H258 Mn24 N2 O130'
_chemical_formula_weight         6689.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.3705(17)
_cell_length_b                   32.550(2)
_cell_length_c                   22.5838(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.026(2)
_cell_angle_gamma                90
_cell_volume                     16381(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9659
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      22.91
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6824
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            223225
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.386
_diffrn_reflns_theta_max         23.386
_diffrn_reflns_theta_min         1.229
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14496
_reflns_number_total             23785
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_data_collection       'Bruker Apex3 V.2016.9-0'
_computing_data_reduction        'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.443
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.678
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1581
_refine_ls_number_reflns         23785
_refine_ls_number_restraints     1534
_refine_ls_R_factor_all          0.1907
_refine_ls_R_factor_gt           0.1318
_refine_ls_restrained_S_all      1.661
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3923
_refine_ls_wR_factor_ref         0.4373
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C34-C33 = C33-C32
 1.54 with sigma of 0.02
 C73-C72 = C74-C73 = C76-C75 = C77-C76
 1.54 with sigma of 0.02
 C30-C29 = C30-C31
 1.54 with sigma of 0.02
 C31-O37
 1.48 with sigma of 0.02
 C80-C79
 1.54 with sigma of 0.02
 O44-C80
 1.48 with sigma of 0.02
 C73-C72 = C74-C73
 1.54 with sigma of 0.02
 C73-C74' = C74-C73 = C73-C72
 1.54 with sigma of 0.02
 O42-C74
 1.48 with sigma of 0.02
 O42'-C74'
 1.48 with sigma of 0.02
 C79-C80'
 1.54 with sigma of 0.02
 O46'-C114
 1.48 with sigma of 0.02
 C114-C113
 1.54 with sigma of 0.02
 C79-C78 = C79'-C78 = C80-C79 = C80'-C79'
 1.54 with sigma of 0.02
 O44-C80 = O44'-C80'
 1.48 with sigma of 0.02
 C3'P-C4'P = C4'P-C5'P
 1.54 with sigma of 0.02
 C115-C116
 1.54 with sigma of 0.02
 C2P-C3'P
 1.54 with sigma of 0.02
 N1P-C5'P
 1.48 with sigma of 0.02
 O46'-C113
 -2.3 with sigma of 0.02
 C118-C108 = C119-C118 = C120-C119
 1.54 with sigma of 0.02
 O48-C120
 1.48 with sigma of 0.02
 O46-C114
 1.48 with sigma of 0.02
 C113-O46
 -2.3 with sigma of 0.02
 C34-C33
 -2.3 with sigma of 0.02
 C34-C33 = C34'-C33
 1.54 with sigma of 0.02
 O38-C34' = O38-C34
 1.48 with sigma of 0.02
 O38-C33
 -2.3 with sigma of 0.02
 O43-C77
 1.48 with sigma of 0.02
 O47-C117
 1.48 with sigma of 0.02
 C117-C116 = C116-C115 = C115-C101
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C80' \\sim C80: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Uiso(C2P)=Uiso(C3P)=Uiso(C4P)=Uiso(C5P)=Uiso(C4'P)=Uiso(C3'P)=Uiso(C5'P)=
 FVAR(1)
 Fixed Sof: H11C(0.5) H11D(0.5) H11E(0.5) H11F(0.5) H78A(0.5) H78B(0.5)
 H78C(0.5) H78D(0.5) C79(0.5) H79A(0.5) H79B(0.5) C34(0.5) C74(0.5) O44(0.5)
 C80(0.5) H80A(0.5) H80B(0.5) O42(0.5) O42'(0.5) C74'(0.5) C80'(0.5) H80C(0.5)
 H80D(0.5) C79'(0.5) H79C(0.5) H79D(0.5) O44'(0.5) C3P(0.5) C4P(0.5) C5P(0.5)
 C4'P(0.5) C3'P(0.5) C5'P(0.5) C119(0.5) O48(0.5) C120(0.5) O48'(0.5) C19'(0.5)
 C20'(0.5) O46(0.5) C34'(0.5) O43(0.5)
6.a Free rotating group:
 C1P(C2P,O2P,O1P,C3P,N1P,C4P,C5P)
6.b Ternary CH refined with riding coordinates:
 C87(H87), C14(H14), C28(H28), C21(H21), C7(H7), C47(H47), C94(H94),
 C108(H108), C61(H61), C101(H101), C68(H68), C54(H54)
6.c Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C38(H38A,H38B), C69(H69A,H69B), C109(H10A,H10B), C32(H32A,
 H32B), C70(H70A,H70B), C29(H29A,H29B), C112(H11A,H11B), C118(H11C,H11D),
 C118(H11E,H11F), C110(H11G,H11H), C111(H11I,H11J), C75(H75A,H75B), C78(H78A,
 H78B), C78(H78C,H78D), C71(H71A,H71B), C39(H39A,H39B), C115(H11K,H11L),
 C79(H79A,H79B), C76(H76A,H76B), C40(H40A,H40B), C36(H36A,H36B), C113(H11M,
 H11N), C72(H72A,H72B), C80(H80A,H80B), C80'(H80C,H80D), C79'(H79C,H79D)
6.d Aromatic/amide H refined with riding coordinates:
 C100(H100), C53(H53), C27(H27), C20(H20), C5(H5), C13(H13), C85(H85),
 C67(H67), C93(H93), C60(H60), C45(H45), C107(H107)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn2 Mn 0.79211(9) 0.60856(5) 0.48342(7) 0.0650(5) Uani 1 1 d . U . . .
Mn12 Mn 0.25835(9) 0.35906(6) 0.36555(8) 0.0669(6) Uani 1 1 d . U . . .
Mn1 Mn 0.81304(9) 0.53511(6) 0.61779(7) 0.0671(6) Uani 1 1 d . U . . .
Mn10 Mn 0.44627(9) 0.38575(6) 0.79189(8) 0.0718(6) Uani 1 1 d . U . . .
Mn11 Mn 0.62346(10) 0.35677(7) 0.70849(9) 0.0871(7) Uani 1 1 d . U . . .
Mn4 Mn 0.61879(10) 0.50493(6) 0.21436(11) 0.0883(7) Uani 1 1 d . U . . .
Mn3 Mn 0.29436(11) 0.40392(6) 0.70942(12) 0.0985(8) Uani 1 1 d . U . . .
Mn7 Mn 0.68620(12) 0.32049(7) 0.56348(11) 0.1122(10) Uani 1 1 d . U . . .
Mn9 Mn 0.44098(9) 0.31694(9) 0.30001(14) 0.1272(12) Uani 1 1 d . U . . .
Mn5 Mn 0.57553(9) 0.37137(10) 0.23976(16) 0.1517(16) Uani 1 1 d . U . . .
Mn8 Mn 0.22782(15) 0.60014(10) 0.34129(14) 0.1580(17) Uani 1 1 d . U . . .
Mn6 Mn 0.59907(10) 0.30543(11) 0.37975(15) 0.1555(16) Uani 1 1 d . U . . .
O27 O 0.4674(3) 0.3249(2) 0.7642(3) 0.0519(16) Uani 1 1 d . U . . .
O16 O 0.5618(3) 0.4738(2) 0.1463(3) 0.0550(17) Uani 1 1 d . U . . .
O3 O 0.8306(3) 0.5735(2) 0.4168(3) 0.0521(17) Uani 1 1 d . U . . .
O18 O 0.4663(3) 0.60178(19) 0.1634(3) 0.0499(17) Uani 1 1 d . U . . .
O6 O 0.6898(4) 0.4619(2) 0.2078(3) 0.0590(18) Uani 1 1 d . U . . .
O22 O 0.1779(3) 0.4856(2) 0.2924(3) 0.0517(17) Uani 1 1 d . U . . .
O24 O 0.2733(3) 0.3580(2) 0.2732(3) 0.0597(18) Uani 1 1 d . U . . .
O1 O 0.8612(3) 0.4854(2) 0.5821(3) 0.0564(18) Uani 1 1 d . U . . .
O36 O 0.2235(3) 0.3361(2) 0.5688(3) 0.0583(19) Uani 1 1 d . U . . .
O4 O 0.7902(3) 0.5699(2) 0.3122(3) 0.0558(18) Uani 1 1 d . U . . .
O25 O 0.2719(3) 0.3442(2) 0.6720(3) 0.0615(18) Uani 1 1 d . U . . .
O34 O 0.2935(3) 0.2987(2) 0.3856(3) 0.0532(17) Uani 1 1 d . U . . .
O30 O 0.6332(4) 0.2677(2) 0.5425(3) 0.065(2) Uani 1 1 d . U . . .
O9 O 0.6949(3) 0.3034(2) 0.3954(4) 0.070(2) Uani 1 1 d . U . . .
O7 O 0.6646(3) 0.3910(2) 0.2301(4) 0.066(2) Uani 1 1 d . U . . .
O10 O 0.7456(3) 0.3072(2) 0.4979(3) 0.070(2) Uani 1 1 d . U . . .
O23 O 0.2215(4) 0.4151(2) 0.3391(3) 0.068(2) Uani 1 1 d . U . . .
O17 O 0.5617(4) 0.5519(2) 0.1867(3) 0.067(2) Uani 1 1 d . U . . .
O5 O 0.6916(4) 0.5391(2) 0.2496(3) 0.069(2) Uani 1 1 d . U . . .
O19 O 0.3718(3) 0.6222(2) 0.2015(3) 0.066(2) Uani 1 1 d . U . . .
O15 O 0.5351(3) 0.4015(2) 0.1625(4) 0.068(2) Uani 1 1 d . U . . .
O31 O 0.5859(3) 0.2595(2) 0.4426(4) 0.074(2) Uani 1 1 d . U . . .
O2 O 0.8126(3) 0.5528(2) 0.5287(3) 0.0618(19) Uani 1 1 d . U . . .
O28 O 0.5623(4) 0.3084(2) 0.7243(3) 0.070(2) Uani 1 1 d . U . . .
O33 O 0.3905(3) 0.2783(2) 0.3524(4) 0.074(2) Uani 1 1 d . U . . .
O12 O 0.8476(4) 0.4125(2) 0.6085(4) 0.080(3) Uani 1 1 d . U . . .
O13 O 0.3693(3) 0.3365(2) 0.2391(4) 0.073(2) Uani 1 1 d . U . . .
O21 O 0.2041(3) 0.5577(2) 0.2730(4) 0.074(2) Uani 1 1 d . U . . .
O26 O 0.3682(4) 0.3708(2) 0.7425(3) 0.073(2) Uani 1 1 d . U . . .
O35 O 0.2410(4) 0.3530(2) 0.4531(3) 0.074(2) Uani 1 1 d . U . . .
O45 O 0.5756(4) 0.1141(3) 0.7872(4) 0.087(3) Uani 1 1 d . U . . .
O41 O 0.4118(4) 0.3638(3) -0.1223(3) 0.084(3) Uani 1 1 d . U . . .
O29 O 0.6381(4) 0.3170(2) 0.6379(4) 0.082(3) Uani 1 1 d . U . . .
O20 O 0.2948(5) 0.6125(3) 0.2842(4) 0.106(4) Uani 1 1 d . U . . .
C52 C 0.4145(4) 0.5501(3) 0.1028(4) 0.044(2) Uani 1 1 d . U . . .
O8 O 0.6234(3) 0.3402(3) 0.3102(5) 0.096(3) Uani 1 1 d . U . . .
C51 C 0.4638(5) 0.5631(3) 0.1381(4) 0.045(2) Uani 1 1 d . U . . .
C83 C 0.4195(5) 0.3082(3) 0.7318(4) 0.051(2) Uani 1 1 d . U . . .
C6 C 0.9067(4) 0.4667(3) 0.4913(4) 0.048(2) Uani 1 1 d . U . . .
C12 C 0.7922(5) 0.4497(3) 0.2458(4) 0.048(2) Uani 1 1 d . U . . .
C1 C 0.8709(5) 0.4931(3) 0.5224(5) 0.051(2) Uani 1 1 d . U . . .
C84 C 0.4203(5) 0.2683(3) 0.7111(4) 0.049(2) Uani 1 1 d . U . . .
C11 C 0.7423(5) 0.4756(3) 0.2373(4) 0.048(2) Uani 1 1 d . U . . .
C49 C 0.5121(5) 0.4975(3) 0.1302(4) 0.050(2) Uani 1 1 d . U . . .
C9 C 0.7938(5) 0.5306(3) 0.2901(4) 0.051(2) Uani 1 1 d . U . . .
C8 C 0.8435(5) 0.5067(3) 0.3013(4) 0.046(2) Uani 1 1 d . U . . .
C65 C 0.2497(4) 0.3926(3) 0.2433(4) 0.046(2) Uani 1 1 d . U . . .
C3 C 0.8567(4) 0.5377(3) 0.4388(4) 0.048(2) Uani 1 1 d . U . . .
C87 C 0.4754(5) 0.2420(3) 0.7234(5) 0.049(2) Uani 1 1 d . U . . .
H87 H 0.496899 0.253418 0.760515 0.059 Uiso 1 1 calc R . . . .
C44 C 0.4376(5) 0.4112(3) 0.1108(5) 0.050(2) Uani 1 1 d . U . . .
C19 C 0.7830(5) 0.3322(3) 0.3564(4) 0.047(2) Uani 1 1 d . U . . .
C100 C 0.4466(5) 0.2101(3) 0.4736(5) 0.056(2) Uani 1 1 d . U . . .
H100 H 0.432093 0.190601 0.500242 0.067 Uiso 1 1 calc R . . . .
C48 C 0.4646(5) 0.4837(3) 0.0933(4) 0.047(2) Uani 1 1 d . U . . .
O11 O 0.7582(5) 0.3554(3) 0.5928(4) 0.122(4) Uani 1 1 d . U . . .
C53 C 0.4160(5) 0.5110(3) 0.0786(4) 0.049(2) Uani 1 1 d . U . . .
H53 H 0.383702 0.502208 0.051440 0.058 Uiso 1 1 calc R . . . .
C22 C 0.8318(4) 0.3378(3) 0.4578(4) 0.046(2) Uani 1 1 d . U . . .
C14 C 0.7919(4) 0.4069(3) 0.2251(4) 0.047(2) Uani 1 1 d . U . . .
H14 H 0.760986 0.406116 0.190343 0.056 Uiso 1 1 calc R . . . .
C2 C 0.8470(4) 0.5270(3) 0.4982(4) 0.047(2) Uani 1 1 d . U . . .
C27 C 0.8753(4) 0.3670(3) 0.4643(4) 0.047(2) Uani 1 1 d . U . . .
H27 H 0.900978 0.370075 0.433242 0.056 Uiso 1 1 calc R . . . .
C28 C 0.9320(5) 0.4268(3) 0.5194(5) 0.051(2) Uani 1 1 d . U . . .
H28 H 0.940560 0.432607 0.562828 0.061 Uiso 1 1 calc R . . . .
C20 C 0.8047(5) 0.3576(3) 0.3125(4) 0.047(2) Uani 1 1 d . U . . .
H20 H 0.846879 0.360746 0.311820 0.056 Uiso 1 1 calc R . . . .
C103 C 0.2861(4) 0.2882(3) 0.4427(4) 0.049(2) Uani 1 1 d . U . . .
C106 C 0.2694(4) 0.2700(3) 0.5607(5) 0.051(2) Uani 1 1 d . U . . .
C86 C 0.3182(5) 0.2768(3) 0.6636(5) 0.050(2) Uani 1 1 d . U . . .
C26 C 0.8848(5) 0.3935(3) 0.5145(5) 0.049(2) Uani 1 1 d . U . . .
C63 C 0.2003(4) 0.4581(3) 0.2534(4) 0.048(2) Uani 1 1 d . U . . .
C18 C 0.7213(5) 0.3271(3) 0.3551(5) 0.058(3) Uani 1 1 d . U . . .
C21 C 0.8243(4) 0.3115(3) 0.4037(4) 0.046(2) Uani 1 1 d . U . . .
H21 H 0.801682 0.286844 0.415896 0.055 Uiso 1 1 calc R . . . .
C88 C 0.5174(5) 0.2489(3) 0.6747(5) 0.057(3) Uani 1 1 d . U . . .
C10 C 0.7426(5) 0.5151(3) 0.2594(5) 0.055(2) Uani 1 1 d . U . . .
C105 C 0.2502(5) 0.3064(3) 0.5364(5) 0.051(2) Uani 1 1 d . U . . .
C16 C 0.7064(5) 0.3722(3) 0.2703(5) 0.059(3) Uani 1 1 d . U . . .
C64 C 0.2222(5) 0.4216(3) 0.2770(4) 0.050(2) Uani 1 1 d . U . . .
C5 C 0.9138(4) 0.4767(3) 0.4335(4) 0.049(2) Uani 1 1 d . U . . .
H5 H 0.935474 0.458256 0.410667 0.058 Uiso 1 1 calc R . . . .
O32 O 0.5096(4) 0.2950(3) 0.3601(6) 0.127(5) Uani 1 1 d . U . . .
C62 C 0.2046(4) 0.4654(3) 0.1945(4) 0.047(2) Uani 1 1 d . U . . .
C46 C 0.3523(5) 0.3770(3) 0.1501(5) 0.053(2) Uani 1 1 d . U . . .
C50 C 0.5131(5) 0.5381(3) 0.1517(4) 0.048(2) Uani 1 1 d . U . . .
O14 O 0.4877(4) 0.3496(3) 0.2411(5) 0.114(4) Uani 1 1 d . U . . .
C13 C 0.8422(5) 0.4668(3) 0.2785(4) 0.051(2) Uani 1 1 d . U . . .
H13 H 0.877207 0.450330 0.285594 0.062 Uiso 1 1 calc R . . . .
C85 C 0.3698(5) 0.2534(3) 0.6775(4) 0.050(2) Uani 1 1 d . U . . .
H85 H 0.370529 0.225902 0.663397 0.060 Uiso 1 1 calc R . . . .
C67 C 0.2309(4) 0.4364(3) 0.1609(5) 0.052(2) Uani 1 1 d . U . . .
H67 H 0.233918 0.442152 0.120042 0.062 Uiso 1 1 calc R . . . .
C93 C 0.5164(5) 0.2226(3) 0.6251(4) 0.047(2) Uani 1 1 d . U . . .
H93 H 0.488596 0.200488 0.622448 0.057 Uiso 1 1 calc R . . . .
C15 C 0.7680(5) 0.3777(3) 0.2712(5) 0.048(2) Uani 1 1 d . U . . .
C66 C 0.2532(4) 0.3994(3) 0.1833(4) 0.046(2) Uani 1 1 d . U . . .
C104 C 0.2579(5) 0.3156(3) 0.4769(5) 0.053(2) Uani 1 1 d . U . . .
C4 C 0.8912(4) 0.5120(3) 0.4066(4) 0.046(2) Uani 1 1 d . U . . .
C7 C 0.8980(4) 0.5226(3) 0.3408(5) 0.052(2) Uani 1 1 d . U . . .
H7 H 0.897080 0.553239 0.337700 0.062 Uiso 1 1 calc R . . . .
C35 C 0.8825(5) 0.2944(3) 0.3821(4) 0.050(3) Uiso 1 1 d . U . . .
H35A H 0.904532 0.317003 0.364239 0.060 Uiso 1 1 calc R . . . .
H35B H 0.908236 0.283780 0.416651 0.060 Uiso 1 1 calc R . . . .
C41 C 0.3897(5) 0.3604(3) 0.1947(5) 0.061(3) Uani 1 1 d . U . . .
C47 C 0.4636(5) 0.4401(3) 0.0682(4) 0.051(2) Uani 1 1 d . U . . .
H47 H 0.506340 0.431667 0.065735 0.061 Uiso 1 1 calc R . . . .
C60 C 0.2708(5) 0.5442(3) 0.1318(5) 0.049(2) Uani 1 1 d . U . . .
H60 H 0.266331 0.527833 0.096857 0.059 Uiso 1 1 calc R . . . .
C45 C 0.3766(5) 0.4028(3) 0.1083(5) 0.053(2) Uani 1 1 d . U . . .
H45 H 0.350577 0.414798 0.077606 0.063 Uiso 1 1 calc R . . . .
C102 C 0.3061(4) 0.2502(3) 0.4669(5) 0.051(2) Uani 1 1 d . U . . .
C81 C 0.3195(5) 0.3172(3) 0.6851(4) 0.050(2) Uani 1 1 d . U . . .
C95 C 0.5082(5) 0.2181(3) 0.4785(5) 0.058(2) Uani 1 1 d . U . . .
C92 C 0.5532(5) 0.2275(3) 0.5809(5) 0.051(2) Uani 1 1 d . U . . .
C82 C 0.3683(5) 0.3317(3) 0.7195(4) 0.051(2) Uani 1 1 d . U . . .
C59 C 0.2305(5) 0.5386(3) 0.1746(5) 0.052(2) Uani 1 1 d . U . . .
O40 O 1.1117(4) 0.3771(4) 0.4762(4) 0.100(3) Uani 1 1 d . U . . .
C38 C 0.9916(5) 0.4137(3) 0.4971(5) 0.059(3) Uani 1 1 d . U . . .
H38A H 0.984226 0.405369 0.454918 0.071 Uiso 1 1 calc R . . . .
H38B H 1.018761 0.437777 0.498627 0.071 Uiso 1 1 calc R . . . .
C69 C 0.4320(6) 0.4370(3) 0.0048(4) 0.061(3) Uani 1 1 d . U . . .
H69A H 0.388362 0.441195 0.006895 0.073 Uiso 1 1 calc R . . . .
H69B H 0.446688 0.459549 -0.019571 0.073 Uiso 1 1 calc R . . . .
C55 C 0.3175(5) 0.5728(3) 0.1376(5) 0.054(2) Uani 1 1 d . U . . .
C109 C 0.4649(5) 0.1976(3) 0.7363(5) 0.054(3) Uani 1 1 d . U . . .
H10A H 0.436493 0.195230 0.767377 0.065 Uiso 1 1 calc R . . . .
H10B H 0.446706 0.183882 0.699943 0.065 Uiso 1 1 calc R . . . .
C32 C 0.8483(5) 0.3915(3) 0.2017(5) 0.062(3) Uani 1 1 d D U . . .
H32A H 0.843395 0.361993 0.191734 0.075 Uiso 1 1 calc R . . . .
H32B H 0.881755 0.394041 0.233166 0.075 Uiso 1 1 calc R . . . .
C107 C 0.2979(5) 0.2418(3) 0.5249(5) 0.055(3) Uani 1 1 d . U . . .
H107 H 0.311780 0.216423 0.541596 0.066 Uiso 1 1 calc R . . . .
C94 C 0.5496(5) 0.2003(3) 0.5260(5) 0.053(2) Uani 1 1 d . U . . .
H94 H 0.590354 0.201390 0.510918 0.063 Uiso 1 1 calc R . . . .
C56 C 0.3267(5) 0.5943(3) 0.1898(5) 0.062(3) Uani 1 1 d . U . . .
C43 C 0.4749(5) 0.3940(3) 0.1558(5) 0.057(3) Uani 1 1 d . U . . .
C89 C 0.5592(5) 0.2815(3) 0.6788(5) 0.061(3) Uani 1 1 d . U . . .
C57 C 0.2878(6) 0.5906(4) 0.2336(6) 0.079(4) Uani 1 1 d . U . . .
C91 C 0.5947(5) 0.2607(3) 0.5868(5) 0.064(3) Uani 1 1 d . U . . .
C25 C 0.8459(5) 0.3880(3) 0.5587(5) 0.065(3) Uani 1 1 d . U . . .
C90 C 0.5974(5) 0.2863(3) 0.6335(5) 0.063(3) Uani 1 1 d . U . . .
C99 C 0.4051(5) 0.2284(3) 0.4329(5) 0.061(3) Uani 1 1 d . U . . .
C108 C 0.2641(5) 0.2614(3) 0.6273(5) 0.057(2) Uani 1 1 d D U . . .
H108 H 0.229034 0.277500 0.639168 0.069 Uiso 1 1 calc R . . . .
C61 C 0.1816(5) 0.5064(3) 0.1681(5) 0.056(2) Uani 1 1 d . U . . .
H61 H 0.149424 0.515816 0.193041 0.067 Uiso 1 1 calc R . . . .
C17 C 0.6826(5) 0.3464(4) 0.3124(6) 0.072(3) Uani 1 1 d . U . . .
C96 C 0.5276(5) 0.2472(3) 0.4404(5) 0.060(3) Uani 1 1 d . U . . .
C70 C 0.4413(5) 0.3975(3) -0.0254(5) 0.063(3) Uani 1 1 d . U . . .
H70A H 0.437011 0.374563 0.002653 0.075 Uiso 1 1 calc R . . . .
H70B H 0.482360 0.396593 -0.038459 0.075 Uiso 1 1 calc R . . . .
C42 C 0.4508(5) 0.3666(4) 0.1974(6) 0.072(3) Uani 1 1 d . U . . .
C101 C 0.3392(5) 0.2201(3) 0.4288(6) 0.062(3) Uani 1 1 d D U . . .
H101 H 0.324068 0.225795 0.386615 0.074 Uiso 1 1 calc R . . . .
C68 C 0.2842(5) 0.3689(3) 0.1459(5) 0.056(2) Uani 1 1 d . U . . .
H68 H 0.279313 0.341588 0.165128 0.067 Uiso 1 1 calc R . . . .
C29 C 0.9581(5) 0.5088(4) 0.3213(5) 0.068(3) Uiso 1 1 d D U . . .
H29A H 0.990120 0.518527 0.351052 0.082 Uiso 1 1 calc R . . . .
H29B H 0.959170 0.478429 0.321426 0.082 Uiso 1 1 calc R . . . .
C98 C 0.4260(5) 0.2587(4) 0.3923(6) 0.066(3) Uani 1 1 d . U . . .
C112 C 0.5389(6) 0.1546(3) 0.5415(5) 0.073(4) Uani 1 1 d . U . . .
H11A H 0.564744 0.146813 0.577642 0.088 Uiso 1 1 calc R . . . .
H11B H 0.496518 0.150469 0.549563 0.088 Uiso 1 1 calc R . . . .
C58 C 0.2379(5) 0.5615(4) 0.2240(5) 0.067(3) Uani 1 1 d . U . . .
C118 C 0.2519(6) 0.2158(3) 0.6401(5) 0.072(3) Uiso 1 1 d D U . . .
H11C H 0.218934 0.205592 0.611791 0.087 Uiso 0.5 1 calc R . P A 1
H11D H 0.288218 0.199346 0.634757 0.087 Uiso 0.5 1 calc R . P A 1
H11E H 0.281138 0.199168 0.620011 0.087 Uiso 0.5 1 calc R . P B 2
H11F H 0.260396 0.211355 0.683383 0.087 Uiso 0.5 1 calc R . P B 2
C110 C 0.5223(5) 0.1769(4) 0.7568(6) 0.076(3) Uani 1 1 d . U . . .
H11G H 0.542482 0.193023 0.789891 0.091 Uiso 1 1 calc R . . . .
H11H H 0.548692 0.177090 0.723818 0.091 Uiso 1 1 calc R . . . .
C111 C 0.5158(6) 0.1336(4) 0.7772(7) 0.083(4) Uani 1 1 d . U . . .
H11I H 0.495742 0.133214 0.814502 0.100 Uiso 1 1 calc R . . . .
H11J H 0.490695 0.117905 0.746754 0.100 Uiso 1 1 calc R . . . .
C75 C 0.1520(6) 0.5025(4) 0.1038(5) 0.071(3) Uiso 1 1 d D U . . .
H75A H 0.182806 0.493851 0.077473 0.085 Uiso 1 1 calc R . . . .
H75B H 0.121004 0.480739 0.102675 0.085 Uiso 1 1 calc R . . . .
C97 C 0.4874(6) 0.2668(4) 0.3989(6) 0.078(3) Uani 1 1 d . U . . .
C78 C 0.2552(6) 0.3645(4) 0.0831(5) 0.072(3) Uani 1 1 d D U . . .
H78A H 0.249612 0.392842 0.067638 0.086 Uiso 0.5 1 calc R . P C 1
H78B H 0.214503 0.353505 0.086965 0.086 Uiso 0.5 1 calc R . P C 1
H78C H 0.264436 0.388559 0.058618 0.086 Uiso 0.5 1 calc R . P D 2
H78D H 0.211132 0.361857 0.082949 0.086 Uiso 0.5 1 calc R . P D 2
C71 C 0.3951(7) 0.3926(4) -0.0796(5) 0.084(4) Uani 1 1 d . U . . .
H71A H 0.356313 0.384030 -0.065620 0.100 Uiso 1 1 calc R . . . .
H71B H 0.388956 0.419685 -0.099229 0.100 Uiso 1 1 calc R . . . .
C39 C 1.0220(6) 0.3802(4) 0.5300(6) 0.076(3) Uani 1 1 d . U . . .
H39A H 0.991687 0.360232 0.541577 0.091 Uiso 1 1 calc R . . . .
H39B H 1.043257 0.391232 0.566933 0.091 Uiso 1 1 calc R . . . .
C115 C 0.3229(6) 0.1751(4) 0.4406(6) 0.081(4) Uiso 1 1 d D U . . .
H11K H 0.341565 0.157865 0.411180 0.098 Uiso 1 1 calc R . . E .
H11L H 0.341928 0.167577 0.480334 0.098 Uiso 1 1 calc R . . E .
O39 O 0.8602(6) 0.2068(4) 0.4094(6) 0.142(4) Uiso 1 1 d . U . . .
C33 C 0.8644(6) 0.4148(4) 0.1465(6) 0.093(4) Uiso 1 1 d D U . . .
C79 C 0.2799(11) 0.3400(6) 0.0335(10) 0.062(6) Uiso 0.5 1 d D U P F 1
H79A H 0.323549 0.344461 0.032516 0.074 Uiso 0.5 1 calc R . P F 1
H79B H 0.259237 0.347298 -0.005684 0.074 Uiso 0.5 1 calc R . P F 1
C76 C 0.1225(8) 0.5428(5) 0.0791(7) 0.112(5) Uiso 1 1 d D U . . .
H76A H 0.105788 0.558009 0.111786 0.134 Uiso 1 1 calc R . . . .
H76B H 0.153380 0.560290 0.062874 0.134 Uiso 1 1 calc R . . . .
C40 C 1.0684(6) 0.3574(5) 0.4929(7) 0.092(4) Uani 1 1 d . U . . .
H40A H 1.084813 0.333882 0.517033 0.111 Uiso 1 1 calc R . . . .
H40B H 1.045827 0.345761 0.457113 0.111 Uiso 1 1 calc R . . . .
C31 C 1.0425(10) 0.5333(8) 0.2676(13) 0.192(10) Uiso 1 1 d D U . . .
O37 O 1.0555(10) 0.4900(7) 0.2616(10) 0.238(9) Uiso 1 1 d D U . . .
C36 C 0.8717(8) 0.2615(5) 0.3384(7) 0.111(5) Uiso 1 1 d . U . . .
H36A H 0.911039 0.248968 0.332468 0.133 Uiso 1 1 calc R . . . .
H36B H 0.857088 0.274590 0.300212 0.133 Uiso 1 1 calc R . . . .
C30 C 0.9721(8) 0.5238(6) 0.2606(7) 0.122(6) Uiso 1 1 d D U . . .
C37 C 0.8284(11) 0.2265(8) 0.3494(11) 0.159(8) Uiso 1 1 d . U . . .
C113 C 0.5537(10) 0.1279(6) 0.4894(9) 0.137(7) Uiso 1 1 d D U . . .
H11M H 0.587593 0.139632 0.469684 0.164 Uiso 1 1 calc R . . . .
H11N H 0.518484 0.125417 0.459845 0.164 Uiso 1 1 calc R . . . .
C116 C 0.2570(8) 0.1636(8) 0.4386(12) 0.167(9) Uiso 1 1 d D U . G 2
O49 O 0.9106(4) 0.5630(3) 0.6245(4) 0.077(2) Uiso 1 1 d . U . . .
O63 O 0.1653(5) 0.3320(3) 0.3410(4) 0.099(3) Uiso 1 1 d . U . . .
C54 C 0.3607(5) 0.5785(3) 0.0900(4) 0.050(2) Uani 1 1 d . U . . .
H54 H 0.376177 0.607292 0.093836 0.061 Uiso 1 1 calc R . . . .
C72 C 0.3307(5) 0.5740(4) 0.0269(4) 0.064(3) Uani 1 1 d D U . . .
H72A H 0.294694 0.591796 0.022312 0.077 Uiso 1 1 calc R . . . .
H72B H 0.317514 0.545239 0.020429 0.077 Uiso 1 1 calc R . . . .
C73 C 0.3731(5) 0.5858(4) -0.0201(5) 0.080(4) Uiso 1 1 d D U . . .
O61 O 0.4747(8) 0.4127(6) 0.7048(8) 0.200(7) Uiso 1 1 d . U . . .
O52 O 0.5703(7) 0.4902(5) 0.2910(7) 0.168(5) Uiso 1 1 d . U . . .
O62 O 0.5669(7) 0.4026(5) 0.6633(7) 0.176(6) Uiso 1 1 d . U . . .
O50 O 0.7232(8) 0.5033(5) 0.5961(8) 0.185(6) Uiso 1 1 d . U . . .
O64 O 0.3425(10) 0.3881(7) 0.3884(9) 0.230(8) Uiso 1 1 d . U . . .
O51 O 0.2557(10) 0.3785(7) 0.8071(9) 0.239(9) Uiso 1 1 d . U . . .
O57 O 0.6334(9) 0.3722(6) 0.5120(9) 0.217(8) Uiso 1 1 d . U . . .
O56 O 0.6018(13) 0.2388(9) 0.3054(12) 0.299(12) Uiso 1 1 d . U . . .
O53 O 0.5575(11) 0.4323(7) 0.3024(10) 0.250(9) Uiso 1 1 d . U . . .
O1AA O 0.5915(11) 0.3659(8) 0.4352(10) 0.254(10) Uiso 1 1 d . U . . .
C77 C 0.0729(14) 0.5342(11) 0.0307(14) 0.244(15) Uiso 1 1 d D U . . .
C34 C 0.9413(9) 0.4066(14) 0.1326(15) 0.136(13) Uiso 0.5 1 d D U P H 1
C74 C 0.3344(12) 0.5914(8) -0.0789(9) 0.093(8) Uiso 0.5 1 d D U P I 1
O59 O 0.4541(11) 0.2566(7) 0.2361(11) 0.255(10) Uiso 1 1 d . U . . .
O44 O 0.2896(8) 0.2695(5) 0.0041(8) 0.075(5) Uiso 0.5 1 d D U P F 1
C80 C 0.2660(11) 0.2957(6) 0.0508(9) 0.065(6) Uiso 0.5 1 d D U P F 1
H80A H 0.286165 0.288941 0.090419 0.077 Uiso 0.5 1 calc R . P F 1
H80B H 0.222279 0.291632 0.051836 0.077 Uiso 0.5 1 calc R . P F 1
O58 O 0.1604(9) 0.6483(6) 0.2770(9) 0.213(7) Uiso 1 1 d . U . . .
O42 O 0.3008(13) 0.5531(8) -0.0932(13) 0.162(10) Uiso 0.5 1 d D U P I 1
O42' O 0.4283(9) 0.6460(6) -0.0614(8) 0.098(6) Uiso 0.5 1 d D U P I 2
C74' C 0.3929(13) 0.6313(6) -0.0139(11) 0.098(9) Uiso 0.5 1 d D U P I 2
O60 O 0.4329(10) 0.3768(7) 0.3527(10) 0.242(9) Uiso 1 1 d . U . . .
C80' C 0.2432(12) 0.3114(9) 0.0047(11) 0.099(9) Uiso 0.5 1 d D U P F 2
H80C H 0.203594 0.303462 0.017472 0.119 Uiso 0.5 1 calc R . P F 2
H80D H 0.236912 0.335267 -0.022261 0.119 Uiso 0.5 1 calc R . P F 2
C114 C 0.5708(14) 0.0853(8) 0.5174(12) 0.209(12) Uiso 1 1 d D U . . .
O46' O 0.576(3) 0.0630(10) 0.4601(19) 0.55(3) Uiso 1 1 d D U . J 2
C79' C 0.2831(9) 0.3246(6) 0.0590(9) 0.053(6) Uiso 0.5 1 d D U P F 2
H79C H 0.324346 0.329968 0.048172 0.064 Uiso 0.5 1 calc R . P F 2
H79D H 0.284910 0.302727 0.089591 0.064 Uiso 0.5 1 calc R . P F 2
O44' O 0.2660(9) 0.2774(6) -0.0286(9) 0.089(5) Uiso 0.5 1 d D U P F 2
C1P C 0.3457(4) 0.4045(3) 0.5780(4) 0.248(15) Uiso 1 1 d . U . . .
C2P C 0.3985(5) 0.3796(4) 0.5606(6) 0.206(8) Uiso 1 1 d DG U . . .
O2P O 0.3043(4) 0.4120(4) 0.5396(4) 0.130(4) Uiso 1 1 d G U . . .
O1P O 0.3473(6) 0.4157(4) 0.6314(4) 0.163(5) Uiso 1 1 d G U . . .
C3P C 0.4605(4) 0.3975(7) 0.5764(8) 0.206(8) Uiso 0.5 1 d G U P . .
N1P N 0.3960(7) 0.3743(5) 0.4945(6) 0.258(12) Uiso 1 1 d DG U . . .
C4P C 0.4988(6) 0.3762(8) 0.5339(11) 0.206(8) Uiso 0.5 1 d G U P . .
C5P C 0.4594(8) 0.3709(8) 0.4779(9) 0.206(8) Uiso 0.5 1 d G U P . .
C4'P C 0.454(3) 0.3155(18) 0.538(2) 0.206(8) Uiso 0.5 1 d D U P . .
C3'P C 0.412(3) 0.3344(9) 0.580(2) 0.206(8) Uiso 0.5 1 d D U P . .
C5'P C 0.424(3) 0.3343(11) 0.481(2) 0.206(8) Uiso 0.5 1 d D U P . .
C23 C 0.7914(5) 0.3350(3) 0.5007(5) 0.068(3) Uani 1 1 d . U . . .
C24 C 0.7984(6) 0.3588(4) 0.5514(6) 0.083(4) Uani 1 1 d . U . . .
C119 C 0.2354(13) 0.2112(9) 0.7007(9) 0.090(8) Uiso 0.5 1 d D U P K 1
O48 O 0.1483(12) 0.2465(8) 0.7027(12) 0.136(8) Uiso 0.5 1 d D U P K 1
C120 C 0.2080(15) 0.2463(12) 0.7352(18) 0.166(17) Uiso 0.5 1 d D U P K 1
O48' O 0.0945(8) 0.1882(5) 0.6637(7) 0.082(5) Uiso 0.5 1 d . U P K 2
C19' C 0.1914(15) 0.1994(10) 0.6225(14) 0.105(10) Uiso 0.5 1 d . U P K 2
C20' C 0.1465(13) 0.2175(9) 0.6612(12) 0.085(8) Uiso 0.5 1 d . U P K 2
O46 O 0.5401(15) 0.0666(11) 0.5676(14) 0.188(13) Uiso 0.5 1 d D U P J 1
O38 O 0.9247(17) 0.4205(14) 0.0699(14) 0.50(3) Uiso 1 1 d D U . . .
C34' C 0.9065(16) 0.3887(8) 0.1116(15) 0.119(12) Uiso 0.5 1 d D U P H 2
O43 O 0.1137(19) 0.5162(14) -0.0096(18) 0.235(18) Uiso 0.5 1 d D U P L 1
O47 O 0.293(3) 0.157(2) 0.329(3) 0.57(4) Uiso 1 1 d D U . . .
C117 C 0.251(5) 0.148(4) 0.374(2) 0.90(14) Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn2 O3 2.130(7) . ?
Mn2 O36 2.164(7) 3_666 ?
Mn2 O2 2.113(8) . ?
Mn2 O35 2.087(7) 3_666 ?
Mn2 O40 2.310(10) 3_766 ?
Mn2 O2P 2.27(4) 3_666 ?
Mn12 O24 2.142(7) . ?
Mn12 O34 2.149(7) . ?
Mn12 O23 2.069(8) . ?
Mn12 O35 2.057(7) . ?
Mn12 O63 2.283(10) . ?
Mn12 O64 2.13(2) . ?
Mn1 O22 2.131(7) 3_666 ?
Mn1 O1 2.140(7) . ?
Mn1 O23 2.074(7) 3_666 ?
Mn1 O2 2.092(7) . ?
Mn1 O49 2.355(9) . ?
Mn1 O50 2.275(18) . ?
Mn10 O27 2.142(6) . ?
Mn10 O18 2.159(7) 3_666 ?
Mn10 O17 2.099(7) 3_666 ?
Mn10 O26 2.047(8) . ?
Mn10 O41 2.264(8) 1_556 ?
Mn10 O61 2.294(18) . ?
Mn11 O19 2.138(7) 3_666 ?
Mn11 O28 2.135(7) . ?
Mn11 O29 2.103(7) . ?
Mn11 O20 2.078(9) 3_666 ?
Mn11 O62 2.154(17) . ?
Mn4 O16 2.161(7) . ?
Mn4 O6 2.132(7) . ?
Mn4 O17 2.053(7) . ?
Mn4 O5 2.072(8) . ?
Mn4 O52 2.174(16) . ?
Mn3 O4 2.092(7) 3_666 ?
Mn3 O25 2.161(7) . ?
Mn3 O5 2.085(8) 3_666 ?
Mn3 O26 2.057(8) . ?
Mn3 O51 2.58(2) . ?
Mn3 O1P 2.241(11) . ?
Mn7 O30 2.116(7) . ?
Mn7 O10 2.120(6) . ?
Mn7 O29 2.077(7) . ?
Mn7 O11 2.033(10) . ?
Mn7 O57 2.31(2) . ?
Mn9 O33 2.120(8) . ?
Mn9 O13 2.117(9) . ?
Mn9 O32 2.084(10) . ?
Mn9 O14 2.058(8) . ?
Mn9 O59 2.47(2) . ?
Mn9 O60 2.30(2) . ?
Mn5 O7 2.122(7) . ?
Mn5 O15 2.132(8) . ?
Mn5 O8 2.099(8) . ?
Mn5 O14 2.091(9) . ?
Mn5 O53 2.49(2) . ?
Mn8 O12 2.152(7) 3_666 ?
Mn8 O21 2.105(8) . ?
Mn8 O20 2.100(8) . ?
Mn8 O11 2.080(9) 3_666 ?
Mn8 O58 2.54(2) . ?
Mn6 O9 2.143(8) . ?
Mn6 O31 2.100(7) . ?
Mn6 O8 2.049(8) . ?
Mn6 O32 2.040(9) . ?
Mn6 O56 2.75(3) . ?
Mn6 O1AA 2.35(2) . ?
O27 C83 1.357(12) . ?
O16 C49 1.375(12) . ?
O3 C3 1.375(12) . ?
O18 C51 1.382(11) . ?
O6 C11 1.372(13) . ?
O22 C63 1.381(11) . ?
O24 C65 1.393(12) . ?
O1 C1 1.407(12) . ?
O36 C105 1.381(12) . ?
O4 C9 1.378(12) . ?
O25 C81 1.392(12) . ?
O34 C103 1.358(12) . ?
O30 C91 1.397(12) . ?
O9 C18 1.366(12) . ?
O7 C16 1.387(13) . ?
O10 C23 1.365(12) . ?
O23 C64 1.419(12) . ?
O17 C50 1.362(12) . ?
O5 C10 1.383(13) . ?
O19 C56 1.366(13) . ?
O15 C43 1.363(13) . ?
O31 C96 1.360(13) . ?
O2 C2 1.367(11) . ?
O28 C89 1.347(12) . ?
O33 C98 1.313(14) . ?
O12 C25 1.376(13) . ?
O13 C41 1.379(12) . ?
O21 C58 1.400(12) . ?
O26 C82 1.373(12) . ?
O35 C104 1.370(13) . ?
O45 C111 1.478(15) . ?
O41 C71 1.418(14) . ?
O29 C90 1.349(13) . ?
O20 C57 1.345(14) . ?
C52 C51 1.372(14) . ?
C52 C53 1.387(13) . ?
C52 C54 1.524(14) . ?
O8 C17 1.335(13) . ?
C51 C50 1.382(14) . ?
C83 C84 1.383(14) . ?
C83 C82 1.385(15) . ?
C6 C1 1.404(13) . ?
C6 C28 1.530(14) . ?
C6 C5 1.369(13) . ?
C12 C11 1.398(14) . ?
C12 C14 1.468(13) . ?
C12 C13 1.402(14) . ?
C1 C2 1.324(14) . ?
C84 C87 1.507(14) . ?
C84 C85 1.391(14) . ?
C11 C10 1.380(14) . ?
C49 C48 1.368(14) . ?
C49 C50 1.407(14) . ?
C9 C8 1.362(14) . ?
C9 C10 1.382(15) . ?
C8 C13 1.396(14) . ?
C8 C7 1.535(15) . ?
C65 C64 1.390(13) . ?
C65 C66 1.382(13) . ?
C3 C2 1.421(14) . ?
C3 C4 1.385(13) . ?
C87 H87 1.0000 . ?
C87 C88 1.524(13) . ?
C87 C109 1.497(13) . ?
C44 C47 1.497(13) . ?
C44 C45 1.387(14) . ?
C44 C43 1.378(15) . ?
C19 C20 1.410(13) . ?
C19 C18 1.389(14) . ?
C19 C21 1.508(14) . ?
C100 H100 0.9500 . ?
C100 C95 1.398(15) . ?
C100 C99 1.382(16) . ?
C48 C53 1.419(14) . ?
C48 C47 1.529(14) . ?
O11 C24 1.359(13) . ?
C53 H53 0.9500 . ?
C22 C27 1.359(14) . ?
C22 C21 1.488(13) . ?
C22 C23 1.386(13) . ?
C14 H14 1.0000 . ?
C14 C15 1.538(13) . ?
C14 C32 1.498(13) . ?
C27 H27 0.9500 . ?
C27 C26 1.424(14) . ?
C28 H28 1.0000 . ?
C28 C26 1.512(14) . ?
C28 C38 1.527(13) . ?
C20 H20 0.9500 . ?
C20 C15 1.357(14) . ?
C103 C104 1.370(13) . ?
C103 C102 1.411(14) . ?
C106 C105 1.359(14) . ?
C106 C107 1.412(14) . ?
C106 C108 1.543(15) . ?
C86 C85 1.396(14) . ?
C86 C81 1.402(14) . ?
C86 C108 1.486(15) . ?
C26 C25 1.393(13) . ?
C63 C64 1.374(14) . ?
C63 C62 1.362(13) . ?
C18 C17 1.388(16) . ?
C21 H21 1.0000 . ?
C21 C35 1.536(13) . ?
C88 C93 1.407(14) . ?
C88 C89 1.413(15) . ?
C105 C104 1.402(14) . ?
C16 C15 1.388(14) . ?
C16 C17 1.409(14) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(14) . ?
O32 C97 1.391(14) . ?
C62 C67 1.374(13) . ?
C62 C61 1.532(15) . ?
C46 C41 1.363(15) . ?
C46 C45 1.409(14) . ?
C46 C68 1.541(15) . ?
O14 C42 1.349(15) . ?
C13 H13 0.9500 . ?
C85 H85 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.382(14) . ?
C93 H93 0.9500 . ?
C93 C92 1.357(13) . ?
C66 C68 1.512(13) . ?
C4 C7 1.546(14) . ?
C7 H7 1.0000 . ?
C7 C29 1.519(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.463(18) . ?
C41 C42 1.379(16) . ?
C47 H47 1.0000 . ?
C47 C69 1.545(15) . ?
C60 H60 0.9500 . ?
C60 C59 1.392(13) . ?
C60 C55 1.396(14) . ?
C45 H45 0.9500 . ?
C102 C107 1.366(14) . ?
C102 C101 1.536(14) . ?
C81 C82 1.369(15) . ?
C95 C94 1.472(15) . ?
C95 C96 1.377(14) . ?
C92 C94 1.520(14) . ?
C92 C91 1.424(15) . ?
C59 C61 1.513(15) . ?
C59 C58 1.339(14) . ?
O40 C40 1.249(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.455(16) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.479(14) . ?
C55 C56 1.372(15) . ?
C55 C54 1.518(13) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C109 C110 1.488(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.530(13) . ?
C107 H107 0.9500 . ?
C94 H94 1.0000 . ?
C94 C112 1.554(14) . ?
C56 C57 1.377(15) . ?
C43 C42 1.433(15) . ?
C89 C90 1.399(14) . ?
C57 C58 1.466(16) . ?
C91 C90 1.339(15) . ?
C25 C24 1.426(16) . ?
C99 C101 1.494(16) . ?
C99 C98 1.452(15) . ?
C108 H108 1.0000 . ?
C108 C118 1.542(12) . ?
C61 H61 1.0000 . ?
C61 C75 1.549(15) . ?
C96 C97 1.396(17) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.539(17) . ?
C101 H101 1.0000 . ?
C101 C115 1.537(13) . ?
C68 H68 1.0000 . ?
C68 C78 1.514(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.514(15) . ?
C98 C97 1.394(17) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C113 1.52(2) . ?
C118 H11C 0.9900 . ?
C118 H11D 0.9900 . ?
C118 H11E 0.9900 . ?
C118 H11F 0.9900 . ?
C118 C119 1.455(17) . ?
C118 C19' 1.48(3) . ?
C110 H11G 0.9900 . ?
C110 H11H 0.9900 . ?
C110 C111 1.494(16) . ?
C111 H11I 0.9900 . ?
C111 H11J 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.549(14) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 H78C 0.9900 . ?
C78 H78D 0.9900 . ?
C78 C79 1.516(16) . ?
C78 C79' 1.561(16) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.577(18) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C115 C116 1.519(13) . ?
O39 C37 1.61(2) . ?
C33 C34 1.796(12) . ?
C33 C34' 1.537(19) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.535(13) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.513(18) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C31 O37 1.448(17) . ?
C31 C30 1.599(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.53(3) . ?
C113 H11M 0.9900 . ?
C113 H11N 0.9900 . ?
C113 C114 1.557(18) . ?
C116 C117 1.54(2) . ?
C54 H54 1.0000 . ?
C54 C72 1.527(15) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.533(10) . ?
C73 C74 1.531(11) . ?
C73 C74' 1.549(18) . ?
C77 O43 1.465(19) . ?
C34 O38 1.502(19) . ?
C74 O42 1.477(18) . ?
O44 C80 1.488(13) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O42' C74' 1.468(18) . ?
C80' H80C 0.9900 . ?
C80' H80D 0.9900 . ?
C80' C79' 1.514(18) . ?
C80' O44' 1.455(18) . ?
C114 O46' 1.498(19) . ?
C114 O46 1.506(18) . ?
C79' H79C 0.9900 . ?
C79' H79D 0.9900 . ?
C1P C2P 1.5112 . ?
C1P O2P 1.2359 . ?
C1P O1P 1.2561 . ?
C2P C3P 1.5180 . ?
C2P N1P 1.4994 . ?
C2P C3'P 1.56(2) . ?
C3P C4P 1.5093 . ?
N1P C5P 1.5027 . ?
N1P C5'P 1.49(2) . ?
C4P C5P 1.4878 . ?
C5P C5'P 1.43(6) . ?
C4'P C3'P 1.52(2) . ?
C4'P C5'P 1.53(2) . ?
C23 C24 1.379(16) . ?
C119 C120 1.541(19) . ?
O48 C120 1.467(19) . ?
O48' C20' 1.51(3) . ?
C19' C20' 1.51(4) . ?
O38 C34' 1.480(19) . ?
O47 C117 1.48(2) . ?

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
O3 Mn2 O36 96.8(3) . 3_666 ?
O3 Mn2 O40 88.1(3) . 3_766 ?
O3 Mn2 O2P 96.6(19) . 3_666 ?
O36 Mn2 O40 98.5(4) 3_666 3_766 ?
O36 Mn2 O2P 90.9(18) 3_666 3_666 ?
O2 Mn2 O3 78.3(3) . . ?
O2 Mn2 O36 174.9(3) . 3_666 ?
O2 Mn2 O40 80.1(4) . 3_766 ?
O2 Mn2 O2P 91.1(18) . 3_666 ?
O35 Mn2 O3 175.2(3) 3_666 . ?
O35 Mn2 O36 80.0(3) 3_666 3_666 ?
O35 Mn2 O2 104.9(3) 3_666 . ?
O35 Mn2 O40 89.0(4) 3_666 3_766 ?
O35 Mn2 O2P 86.9(19) 3_666 3_666 ?
O2P Mn2 O40 169.0(18) 3_666 3_766 ?
O24 Mn12 O34 96.0(3) . . ?
O24 Mn12 O63 88.5(3) . . ?
O34 Mn12 O63 90.4(3) . . ?
O23 Mn12 O24 80.0(3) . . ?
O23 Mn12 O34 174.9(3) . . ?
O23 Mn12 O63 86.5(4) . . ?
O23 Mn12 O64 90.0(6) . . ?
O35 Mn12 O24 173.3(3) . . ?
O35 Mn12 O34 78.9(3) . . ?
O35 Mn12 O23 104.9(3) . . ?
O35 Mn12 O63 87.3(4) . . ?
O35 Mn12 O64 92.7(6) . . ?
O64 Mn12 O24 91.9(6) . . ?
O64 Mn12 O34 93.2(6) . . ?
O64 Mn12 O63 176.3(6) . . ?
O22 Mn1 O1 96.3(3) 3_666 . ?
O22 Mn1 O49 92.9(3) 3_666 . ?
O22 Mn1 O50 94.0(5) 3_666 . ?
O1 Mn1 O49 79.7(3) . . ?
O1 Mn1 O50 92.2(5) . . ?
O23 Mn1 O22 79.0(3) 3_666 3_666 ?
O23 Mn1 O1 171.1(3) 3_666 . ?
O23 Mn1 O2 105.4(3) 3_666 . ?
O23 Mn1 O49 92.8(3) 3_666 . ?
O23 Mn1 O50 95.6(5) 3_666 . ?
O2 Mn1 O22 174.2(3) . 3_666 ?
O2 Mn1 O1 78.9(3) . . ?
O2 Mn1 O49 83.3(3) . . ?
O2 Mn1 O50 89.3(5) . . ?
O50 Mn1 O49 170.0(5) . . ?
O27 Mn10 O18 95.5(3) . 3_666 ?
O27 Mn10 O41 93.4(3) . 1_556 ?
O27 Mn10 O61 91.0(5) . . ?
O18 Mn10 O41 91.3(3) 3_666 1_556 ?
O18 Mn10 O61 91.2(5) 3_666 . ?
O17 Mn10 O27 170.8(3) 3_666 . ?
O17 Mn10 O18 78.6(3) 3_666 3_666 ?
O17 Mn10 O41 93.8(3) 3_666 1_556 ?
O17 Mn10 O61 82.1(5) 3_666 . ?
O26 Mn10 O27 79.7(3) . . ?
O26 Mn10 O18 173.7(3) . 3_666 ?
O26 Mn10 O17 105.7(3) . 3_666 ?
O26 Mn10 O41 93.0(4) . 1_556 ?
O26 Mn10 O61 84.9(5) . . ?
O41 Mn10 O61 174.7(5) 1_556 . ?
O19 Mn11 O62 102.0(5) 3_666 . ?
O28 Mn11 O19 93.3(3) . 3_666 ?
O28 Mn11 O62 103.3(5) . . ?
O29 Mn11 O19 156.9(4) . 3_666 ?
O29 Mn11 O28 79.4(3) . . ?
O29 Mn11 O62 101.0(5) . . ?
O20 Mn11 O19 78.5(3) 3_666 3_666 ?
O20 Mn11 O28 156.0(4) 3_666 . ?
O20 Mn11 O29 99.4(3) 3_666 . ?
O20 Mn11 O62 100.4(6) 3_666 . ?
O16 Mn4 O52 99.1(5) . . ?
O6 Mn4 O16 92.3(3) . . ?
O6 Mn4 O52 109.7(5) . . ?
O17 Mn4 O16 79.6(3) . . ?
O17 Mn4 O6 156.2(3) . . ?
O17 Mn4 O5 99.5(3) . . ?
O17 Mn4 O52 93.8(5) . . ?
O5 Mn4 O16 156.8(3) . . ?
O5 Mn4 O6 79.2(3) . . ?
O5 Mn4 O52 104.1(5) . . ?
O4 Mn3 O25 95.8(3) 3_666 . ?
O4 Mn3 O51 88.1(5) 3_666 . ?
O4 Mn3 O1P 106.0(4) 3_666 . ?
O25 Mn3 O51 87.8(5) . . ?
O25 Mn3 O1P 88.1(4) . . ?
O5 Mn3 O4 80.7(3) 3_666 3_666 ?
O5 Mn3 O25 174.2(3) 3_666 . ?
O5 Mn3 O51 87.4(6) 3_666 . ?
O5 Mn3 O1P 97.4(4) 3_666 . ?
O26 Mn3 O4 168.1(3) . 3_666 ?
O26 Mn3 O25 79.8(3) . . ?
O26 Mn3 O5 102.7(3) . 3_666 ?
O26 Mn3 O51 80.8(6) . . ?
O26 Mn3 O1P 85.0(4) . . ?
O1P Mn3 O51 165.7(6) . . ?
O30 Mn7 O10 92.9(3) . . ?
O30 Mn7 O57 103.1(6) . . ?
O10 Mn7 O57 97.0(6) . . ?
O29 Mn7 O30 79.4(3) . . ?
O29 Mn7 O10 162.8(4) . . ?
O29 Mn7 O57 99.7(6) . . ?
O11 Mn7 O30 159.7(5) . . ?
O11 Mn7 O10 79.3(3) . . ?
O11 Mn7 O29 102.6(3) . . ?
O11 Mn7 O57 96.5(7) . . ?
O33 Mn9 O59 87.2(6) . . ?
O33 Mn9 O60 98.2(6) . . ?
O13 Mn9 O33 97.5(3) . . ?
O13 Mn9 O59 88.9(6) . . ?
O13 Mn9 O60 89.6(6) . . ?
O32 Mn9 O33 80.3(3) . . ?
O32 Mn9 O13 177.3(4) . . ?
O32 Mn9 O59 89.4(7) . . ?
O32 Mn9 O60 92.3(7) . . ?
O14 Mn9 O33 173.3(5) . . ?
O14 Mn9 O13 79.9(3) . . ?
O14 Mn9 O32 102.2(4) . . ?
O14 Mn9 O59 86.6(7) . . ?
O14 Mn9 O60 87.9(7) . . ?
O60 Mn9 O59 174.5(8) . . ?
O7 Mn5 O15 96.5(3) . . ?
O7 Mn5 O53 91.1(6) . . ?
O15 Mn5 O53 91.2(6) . . ?
O8 Mn5 O7 78.6(3) . . ?
O8 Mn5 O15 173.6(3) . . ?
O8 Mn5 O53 93.0(6) . . ?
O14 Mn5 O7 174.5(5) . . ?
O14 Mn5 O15 80.6(3) . . ?
O14 Mn5 O8 104.1(3) . . ?
O14 Mn5 O53 93.6(7) . . ?
O12 Mn8 O58 88.0(6) 3_666 . ?
O21 Mn8 O12 95.8(3) . 3_666 ?
O21 Mn8 O58 83.5(5) . . ?
O20 Mn8 O12 173.8(5) . 3_666 ?
O20 Mn8 O21 79.9(3) . . ?
O20 Mn8 O58 87.2(6) . . ?
O11 Mn8 O12 80.4(3) 3_666 3_666 ?
O11 Mn8 O21 173.7(5) 3_666 . ?
O11 Mn8 O20 103.6(3) 3_666 . ?
O11 Mn8 O58 91.4(6) 3_666 . ?
O9 Mn6 O56 90.0(7) . . ?
O9 Mn6 O1AA 93.3(7) . . ?
O31 Mn6 O9 93.6(3) . . ?
O31 Mn6 O56 82.2(7) . . ?
O31 Mn6 O1AA 102.4(7) . . ?
O8 Mn6 O9 79.3(3) . . ?
O8 Mn6 O31 167.0(4) . . ?
O8 Mn6 O56 86.9(7) . . ?
O8 Mn6 O1AA 89.0(7) . . ?
O32 Mn6 O9 168.2(5) . . ?
O32 Mn6 O31 80.5(3) . . ?
O32 Mn6 O8 104.3(4) . . ?
O32 Mn6 O56 79.0(7) . . ?
O32 Mn6 O1AA 98.0(7) . . ?
O1AA Mn6 O56 174.2(8) . . ?
C83 O27 Mn10 110.1(6) . . ?
C49 O16 Mn4 109.8(6) . . ?
C3 O3 Mn2 112.6(5) . . ?
C51 O18 Mn10 111.5(6) . 3_666 ?
C11 O6 Mn4 111.4(6) . . ?
C63 O22 Mn1 113.1(6) . 3_666 ?
C65 O24 Mn12 111.9(5) . . ?
C1 O1 Mn1 110.6(6) . . ?
C105 O36 Mn2 110.5(6) . 3_666 ?
C9 O4 Mn3 112.0(7) . 3_666 ?
C81 O25 Mn3 109.8(6) . . ?
C103 O34 Mn12 110.9(6) . . ?
C91 O30 Mn7 110.0(6) . . ?
C18 O9 Mn6 110.9(6) . . ?
C16 O7 Mn5 112.6(6) . . ?
C23 O10 Mn7 110.2(6) . . ?
Mn12 O23 Mn1 135.2(4) . 3_666 ?
C64 O23 Mn12 112.2(6) . . ?
C64 O23 Mn1 112.6(6) . 3_666 ?
Mn4 O17 Mn10 135.5(4) . 3_666 ?
C50 O17 Mn10 111.8(6) . 3_666 ?
C50 O17 Mn4 112.1(6) . . ?
Mn4 O5 Mn3 136.9(4) . 3_666 ?
C10 O5 Mn4 111.6(6) . . ?
C10 O5 Mn3 109.9(6) . 3_666 ?
C56 O19 Mn11 111.8(6) . 3_666 ?
C43 O15 Mn5 110.7(6) . . ?
C96 O31 Mn6 112.0(7) . . ?
Mn1 O2 Mn2 133.2(3) . . ?
C2 O2 Mn2 113.1(6) . . ?
C2 O2 Mn1 111.1(6) . . ?
C89 O28 Mn11 110.1(6) . . ?
C98 O33 Mn9 110.6(6) . . ?
C25 O12 Mn8 110.7(6) . 3_666 ?
C41 O13 Mn9 111.2(7) . . ?
C58 O21 Mn8 113.7(6) . . ?
Mn10 O26 Mn3 133.8(4) . . ?
C82 O26 Mn10 113.4(7) . . ?
C82 O26 Mn3 112.1(7) . . ?
Mn12 O35 Mn2 135.3(4) . 3_666 ?
C104 O35 Mn2 111.4(6) . 3_666 ?
C104 O35 Mn12 113.1(6) . . ?
C71 O41 Mn10 120.1(8) . 1_554 ?
Mn7 O29 Mn11 134.9(4) . . ?
C90 O29 Mn11 111.3(6) . . ?
C90 O29 Mn7 112.0(6) . . ?
Mn11 O20 Mn8 135.6(5) 3_666 . ?
C57 O20 Mn11 111.0(7) . 3_666 ?
C57 O20 Mn8 112.6(7) . . ?
C51 C52 C53 117.7(9) . . ?
C51 C52 C54 120.3(9) . . ?
C53 C52 C54 121.9(9) . . ?
Mn6 O8 Mn5 134.1(4) . . ?
C17 O8 Mn5 113.3(7) . . ?
C17 O8 Mn6 112.5(7) . . ?
C52 C51 O18 121.5(9) . . ?
C52 C51 C50 122.2(9) . . ?
C50 C51 O18 116.2(9) . . ?
O27 C83 C84 121.7(10) . . ?
O27 C83 C82 119.2(9) . . ?
C84 C83 C82 119.1(11) . . ?
C1 C6 C28 121.2(9) . . ?
C5 C6 C1 116.8(10) . . ?
C5 C6 C28 121.8(8) . . ?
C11 C12 C14 123.1(10) . . ?
C11 C12 C13 115.1(9) . . ?
C13 C12 C14 121.7(10) . . ?
C6 C1 O1 120.9(9) . . ?
C2 C1 O1 117.0(8) . . ?
C2 C1 C6 122.0(10) . . ?
C83 C84 C87 120.4(10) . . ?
C83 C84 C85 118.6(10) . . ?
C85 C84 C87 121.0(9) . . ?
O6 C11 C12 120.7(9) . . ?
O6 C11 C10 117.0(9) . . ?
C10 C11 C12 122.2(10) . . ?
O16 C49 C50 116.5(9) . . ?
C48 C49 O16 123.0(9) . . ?
C48 C49 C50 120.4(10) . . ?
O4 C9 C10 116.5(9) . . ?
C8 C9 O4 122.5(10) . . ?
C8 C9 C10 120.8(10) . . ?
C9 C8 C13 118.3(10) . . ?
C9 C8 C7 120.5(9) . . ?
C13 C8 C7 121.1(9) . . ?
C64 C65 O24 116.9(9) . . ?
C66 C65 O24 123.6(8) . . ?
C66 C65 C64 119.6(10) . . ?
O3 C3 C2 117.0(8) . . ?
O3 C3 C4 124.0(9) . . ?
C4 C3 C2 119.0(9) . . ?
C84 C87 H87 105.6 . . ?
C84 C87 C88 109.2(8) . . ?
C88 C87 H87 105.6 . . ?
C109 C87 C84 116.4(9) . . ?
C109 C87 H87 105.6 . . ?
C109 C87 C88 113.5(8) . . ?
C45 C44 C47 122.3(10) . . ?
C43 C44 C47 119.0(9) . . ?
C43 C44 C45 118.6(9) . . ?
C20 C19 C21 122.2(9) . . ?
C18 C19 C20 117.3(10) . . ?
C18 C19 C21 120.5(9) . . ?
C95 C100 H100 117.5 . . ?
C99 C100 H100 117.5 . . ?
C99 C100 C95 124.9(10) . . ?
C49 C48 C53 118.4(9) . . ?
C49 C48 C47 121.0(9) . . ?
C53 C48 C47 120.6(9) . . ?
Mn7 O11 Mn8 133.4(5) . 3_666 ?
C24 O11 Mn7 112.0(8) . . ?
C24 O11 Mn8 111.6(7) . 3_666 ?
C52 C53 C48 121.8(10) . . ?
C52 C53 H53 119.1 . . ?
C48 C53 H53 119.1 . . ?
C27 C22 C21 121.3(8) . . ?
C27 C22 C23 118.3(9) . . ?
C23 C22 C21 120.2(9) . . ?
C12 C14 H14 105.0 . . ?
C12 C14 C15 111.3(7) . . ?
C12 C14 C32 116.7(9) . . ?
C15 C14 H14 105.0 . . ?
C32 C14 H14 105.0 . . ?
C32 C14 C15 112.6(8) . . ?
O2 C2 C3 117.7(9) . . ?
C1 C2 O2 121.9(9) . . ?
C1 C2 C3 120.4(9) . . ?
C22 C27 H27 117.8 . . ?
C22 C27 C26 124.4(9) . . ?
C26 C27 H27 117.8 . . ?
C6 C28 H28 106.2 . . ?
C26 C28 C6 110.3(8) . . ?
C26 C28 H28 106.2 . . ?
C26 C28 C38 113.5(8) . . ?
C38 C28 C6 113.7(8) . . ?
C38 C28 H28 106.2 . . ?
C19 C20 H20 118.6 . . ?
C15 C20 C19 122.9(9) . . ?
C15 C20 H20 118.6 . . ?
O34 C103 C104 118.2(9) . . ?
O34 C103 C102 121.9(8) . . ?
C104 C103 C102 119.9(10) . . ?
C105 C106 C107 118.5(10) . . ?
C105 C106 C108 120.3(9) . . ?
C107 C106 C108 121.1(9) . . ?
C85 C86 C81 116.3(10) . . ?
C85 C86 C108 123.9(9) . . ?
C81 C86 C108 119.8(9) . . ?
C27 C26 C28 123.2(8) . . ?
C25 C26 C27 115.8(9) . . ?
C25 C26 C28 121.0(9) . . ?
C64 C63 O22 116.7(9) . . ?
C62 C63 O22 124.7(9) . . ?
C62 C63 C64 118.4(9) . . ?
O9 C18 C19 122.7(10) . . ?
O9 C18 C17 116.0(9) . . ?
C17 C18 C19 121.3(9) . . ?
C19 C21 H21 105.1 . . ?
C19 C21 C35 114.8(8) . . ?
C22 C21 C19 110.1(7) . . ?
C22 C21 H21 105.1 . . ?
C22 C21 C35 115.5(9) . . ?
C35 C21 H21 105.1 . . ?
C93 C88 C87 121.1(9) . . ?
C93 C88 C89 118.2(9) . . ?
C89 C88 C87 120.6(9) . . ?
C11 C10 O5 119.3(10) . . ?
C11 C10 C9 119.9(10) . . ?
C9 C10 O5 120.8(9) . . ?
O36 C105 C104 117.0(9) . . ?
C106 C105 O36 122.1(9) . . ?
C106 C105 C104 120.9(9) . . ?
O7 C16 C15 124.3(9) . . ?
O7 C16 C17 115.6(9) . . ?
C15 C16 C17 120.1(10) . . ?
C65 C64 O23 118.9(9) . . ?
C63 C64 O23 118.6(8) . . ?
C63 C64 C65 122.3(9) . . ?
C6 C5 H5 118.3 . . ?
C6 C5 C4 123.4(9) . . ?
C4 C5 H5 118.3 . . ?
Mn6 O32 Mn9 137.5(4) . . ?
C97 O32 Mn9 110.6(8) . . ?
C97 O32 Mn6 111.8(8) . . ?
C63 C62 C67 119.3(10) . . ?
C63 C62 C61 118.8(8) . . ?
C67 C62 C61 121.8(9) . . ?
C41 C46 C45 118.8(10) . . ?
C41 C46 C68 121.2(9) . . ?
C45 C46 C68 119.9(10) . . ?
O17 C50 C51 121.0(9) . . ?
O17 C50 C49 119.8(9) . . ?
C51 C50 C49 119.2(10) . . ?
Mn9 O14 Mn5 135.7(5) . . ?
C42 O14 Mn9 111.9(7) . . ?
C42 O14 Mn5 111.4(7) . . ?
C12 C13 H13 118.2 . . ?
C8 C13 C12 123.6(10) . . ?
C8 C13 H13 118.2 . . ?
C84 C85 C86 123.3(9) . . ?
C84 C85 H85 118.4 . . ?
C86 C85 H85 118.4 . . ?
C62 C67 H67 118.2 . . ?
C62 C67 C66 123.6(10) . . ?
C66 C67 H67 118.2 . . ?
C88 C93 H93 118.4 . . ?
C92 C93 C88 123.1(9) . . ?
C92 C93 H93 118.4 . . ?
C20 C15 C14 122.6(9) . . ?
C20 C15 C16 119.1(9) . . ?
C16 C15 C14 118.2(9) . . ?
C65 C66 C68 120.7(9) . . ?
C67 C66 C65 116.7(9) . . ?
C67 C66 C68 122.4(9) . . ?
O35 C104 C105 120.9(9) . . ?
C103 C104 O35 118.8(9) . . ?
C103 C104 C105 120.2(10) . . ?
C3 C4 C7 118.4(9) . . ?
C5 C4 C3 118.3(9) . . ?
C5 C4 C7 123.1(8) . . ?
C8 C7 C4 110.1(7) . . ?
C8 C7 H7 106.6 . . ?
C4 C7 H7 106.6 . . ?
C29 C7 C8 114.2(9) . . ?
C29 C7 C4 112.1(9) . . ?
C29 C7 H7 106.6 . . ?
C21 C35 H35A 109.1 . . ?
C21 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C21 112.6(10) . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C46 C41 O13 122.7(10) . . ?
C46 C41 C42 121.2(10) . . ?
C42 C41 O13 116.2(11) . . ?
C44 C47 C48 109.7(7) . . ?
C44 C47 H47 107.0 . . ?
C44 C47 C69 112.5(9) . . ?
C48 C47 H47 107.0 . . ?
C48 C47 C69 113.1(9) . . ?
C69 C47 H47 107.0 . . ?
C59 C60 H60 118.4 . . ?
C59 C60 C55 123.2(10) . . ?
C55 C60 H60 118.4 . . ?
C44 C45 C46 121.9(10) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C103 C102 C101 119.6(9) . . ?
C107 C102 C103 118.8(9) . . ?
C107 C102 C101 121.5(10) . . ?
O25 C81 C86 121.9(10) . . ?
C82 C81 O25 117.3(9) . . ?
C82 C81 C86 120.8(10) . . ?
C100 C95 C94 122.6(9) . . ?
C96 C95 C100 116.3(11) . . ?
C96 C95 C94 120.8(10) . . ?
C93 C92 C94 122.8(9) . . ?
C93 C92 C91 116.8(9) . . ?
C91 C92 C94 120.3(8) . . ?
O26 C82 C83 117.6(10) . . ?
C81 C82 O26 120.5(9) . . ?
C81 C82 C83 121.9(10) . . ?
C60 C59 C61 122.0(9) . . ?
C58 C59 C60 117.7(10) . . ?
C58 C59 C61 120.2(9) . . ?
C40 O40 Mn2 134.9(11) . 3_766 ?
C28 C38 H38A 108.5 . . ?
C28 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 C28 115.0(9) . . ?
C39 C38 H38A 108.5 . . ?
C39 C38 H38B 108.5 . . ?
C47 C69 H69A 108.7 . . ?
C47 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
C70 C69 C47 114.3(10) . . ?
C70 C69 H69A 108.7 . . ?
C70 C69 H69B 108.7 . . ?
C60 C55 C54 122.2(9) . . ?
C56 C55 C60 118.4(9) . . ?
C56 C55 C54 119.3(9) . . ?
C87 C109 H10A 109.5 . . ?
C87 C109 H10B 109.5 . . ?
H10A C109 H10B 108.1 . . ?
C110 C109 C87 110.6(9) . . ?
C110 C109 H10A 109.5 . . ?
C110 C109 H10B 109.5 . . ?
C14 C32 H32A 109.0 . . ?
C14 C32 H32B 109.0 . . ?
C14 C32 C33 112.8(10) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C106 C107 H107 119.1 . . ?
C102 C107 C106 121.7(10) . . ?
C102 C107 H107 119.1 . . ?
C95 C94 C92 110.5(8) . . ?
C95 C94 H94 105.9 . . ?
C95 C94 C112 116.2(10) . . ?
C92 C94 H94 105.9 . . ?
C92 C94 C112 111.7(8) . . ?
C112 C94 H94 105.9 . . ?
O19 C56 C55 123.9(9) . . ?
O19 C56 C57 114.9(10) . . ?
C55 C56 C57 121.1(11) . . ?
O15 C43 C44 122.6(9) . . ?
O15 C43 C42 117.6(10) . . ?
C44 C43 C42 119.9(10) . . ?
O28 C89 C88 121.9(9) . . ?
O28 C89 C90 119.4(9) . . ?
C90 C89 C88 118.6(10) . . ?
O20 C57 C56 122.0(10) . . ?
O20 C57 C58 119.9(9) . . ?
C56 C57 C58 118.1(10) . . ?
O30 C91 C92 119.7(9) . . ?
C90 C91 O30 118.2(10) . . ?
C90 C91 C92 122.0(9) . . ?
O12 C25 C26 122.6(10) . . ?
O12 C25 C24 116.6(9) . . ?
C26 C25 C24 120.5(10) . . ?
O29 C90 C89 118.6(10) . . ?
C91 C90 O29 120.2(9) . . ?
C91 C90 C89 121.2(10) . . ?
C100 C99 C101 124.4(10) . . ?
C100 C99 C98 118.6(10) . . ?
C98 C99 C101 116.9(11) . . ?
C106 C108 H108 107.2 . . ?
C86 C108 C106 110.4(8) . . ?
C86 C108 H108 107.2 . . ?
C86 C108 C118 111.6(9) . . ?
C118 C108 C106 112.8(9) . . ?
C118 C108 H108 107.2 . . ?
C62 C61 H61 106.4 . . ?
C62 C61 C75 113.3(9) . . ?
C59 C61 C62 110.5(9) . . ?
C59 C61 H61 106.4 . . ?
C59 C61 C75 113.2(9) . . ?
C75 C61 H61 106.4 . . ?
O8 C17 C18 121.0(9) . . ?
O8 C17 C16 119.7(11) . . ?
C18 C17 C16 119.3(10) . . ?
O31 C96 C95 122.3(11) . . ?
O31 C96 C97 116.8(9) . . ?
C95 C96 C97 120.9(11) . . ?
C69 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
C69 C70 C71 110.2(10) . . ?
H70A C70 H70B 108.1 . . ?
C71 C70 H70A 109.6 . . ?
C71 C70 H70B 109.6 . . ?
O14 C42 C41 120.8(10) . . ?
O14 C42 C43 119.6(10) . . ?
C41 C42 C43 119.4(11) . . ?
C102 C101 H101 106.0 . . ?
C102 C101 C115 112.1(9) . . ?
C99 C101 C102 111.9(9) . . ?
C99 C101 H101 106.0 . . ?
C99 C101 C115 114.1(10) . . ?
C115 C101 H101 106.0 . . ?
C46 C68 H68 105.6 . . ?
C66 C68 C46 110.7(8) . . ?
C66 C68 H68 105.6 . . ?
C66 C68 C78 114.0(9) . . ?
C78 C68 C46 114.4(9) . . ?
C78 C68 H68 105.6 . . ?
C7 C29 H29A 108.5 . . ?
C7 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 C7 115.2(11) . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
O33 C98 C99 123.7(10) . . ?
O33 C98 C97 120.8(10) . . ?
C97 C98 C99 115.4(11) . . ?
C94 C112 H11A 109.9 . . ?
C94 C112 H11B 109.9 . . ?
H11A C112 H11B 108.3 . . ?
C113 C112 C94 108.9(11) . . ?
C113 C112 H11A 109.9 . . ?
C113 C112 H11B 109.9 . . ?
O21 C58 C57 113.4(9) . . ?
C59 C58 O21 124.9(10) . . ?
C59 C58 C57 121.3(9) . . ?
C108 C118 H11C 109.7 . . ?
C108 C118 H11D 109.7 . . ?
C108 C118 H11E 107.8 . . ?
C108 C118 H11F 107.8 . . ?
H11C C118 H11D 108.2 . . ?
H11E C118 H11F 107.1 . . ?
C119 C118 C108 109.9(14) . . ?
C119 C118 H11C 109.7 . . ?
C119 C118 H11D 109.7 . . ?
C19' C118 C108 118.2(16) . . ?
C19' C118 H11E 107.8 . . ?
C19' C118 H11F 107.8 . . ?
C109 C110 H11G 108.6 . . ?
C109 C110 H11H 108.6 . . ?
C109 C110 C111 114.8(10) . . ?
H11G C110 H11H 107.5 . . ?
C111 C110 H11G 108.6 . . ?
C111 C110 H11H 108.6 . . ?
O45 C111 C110 109.9(10) . . ?
O45 C111 H11I 109.7 . . ?
O45 C111 H11J 109.7 . . ?
C110 C111 H11I 109.7 . . ?
C110 C111 H11J 109.7 . . ?
H11I C111 H11J 108.2 . . ?
C61 C75 H75A 108.8 . . ?
C61 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
C76 C75 C61 113.8(11) . . ?
C76 C75 H75A 108.8 . . ?
C76 C75 H75B 108.8 . . ?
O32 C97 C96 118.6(10) . . ?
O32 C97 C98 117.5(11) . . ?
C98 C97 C96 123.9(10) . . ?
C68 C78 H78A 105.8 . . ?
C68 C78 H78B 105.8 . . ?
C68 C78 H78C 110.8 . . ?
C68 C78 H78D 110.8 . . ?
C68 C78 C79 126.0(13) . . ?
C68 C78 C79' 104.8(11) . . ?
H78A C78 H78B 106.2 . . ?
H78C C78 H78D 108.9 . . ?
C79 C78 H78A 105.8 . . ?
C79 C78 H78B 105.8 . . ?
C79' C78 H78C 110.8 . . ?
C79' C78 H78D 110.8 . . ?
O41 C71 C70 114.3(11) . . ?
O41 C71 H71A 108.7 . . ?
O41 C71 H71B 108.7 . . ?
C70 C71 H71A 108.7 . . ?
C70 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C38 C39 C40 112.4(11) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C101 C115 H11K 107.7 . . ?
C101 C115 H11L 107.7 . . ?
H11K C115 H11L 107.1 . . ?
C116 C115 C101 118.3(14) . . ?
C116 C115 H11K 107.7 . . ?
C116 C115 H11L 107.7 . . ?
C32 C33 C34 111.5(15) . . ?
C32 C33 C34' 110.0(15) . . ?
C78 C79 H79A 111.3 . . ?
C78 C79 H79B 111.3 . . ?
C78 C79 C80 102.2(14) . . ?
H79A C79 H79B 109.2 . . ?
C80 C79 H79A 111.3 . . ?
C80 C79 H79B 111.3 . . ?
C75 C76 H76A 109.3 . . ?
C75 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
C77 C76 C75 111.4(18) . . ?
C77 C76 H76A 109.3 . . ?
C77 C76 H76B 109.3 . . ?
O40 C40 C39 118.9(12) . . ?
O40 C40 H40A 107.6 . . ?
O40 C40 H40B 107.6 . . ?
C39 C40 H40A 107.6 . . ?
C39 C40 H40B 107.6 . . ?
H40A C40 H40B 107.0 . . ?
O37 C31 C30 90.4(17) . . ?
C35 C36 H36A 107.2 . . ?
C35 C36 H36B 107.2 . . ?
C35 C36 C37 120.3(15) . . ?
H36A C36 H36B 106.9 . . ?
C37 C36 H36A 107.2 . . ?
C37 C36 H36B 107.2 . . ?
C29 C30 C31 104.7(15) . . ?
C36 C37 O39 101.3(16) . . ?
C112 C113 H11M 110.8 . . ?
C112 C113 H11N 110.8 . . ?
C112 C113 C114 104.9(17) . . ?
H11M C113 H11N 108.8 . . ?
C114 C113 H11M 110.8 . . ?
C114 C113 H11N 110.8 . . ?
C115 C116 C117 97(4) . . ?
C52 C54 H54 106.9 . . ?
C52 C54 C72 113.1(8) . . ?
C55 C54 C52 109.4(8) . . ?
C55 C54 H54 106.9 . . ?
C55 C54 C72 113.2(9) . . ?
C72 C54 H54 106.9 . . ?
C54 C72 H72A 109.2 . . ?
C54 C72 H72B 109.2 . . ?
C54 C72 C73 112.0(9) . . ?
H72A C72 H72B 107.9 . . ?
C73 C72 H72A 109.2 . . ?
C73 C72 H72B 109.2 . . ?
C72 C73 C74' 111.4(12) . . ?
C74 C73 C72 107.1(14) . . ?
O43 C77 C76 94(3) . . ?
O38 C34 C33 87.5(11) . . ?
O42 C74 C73 109(2) . . ?
C79 C80 H80A 110.7 . . ?
C79 C80 H80B 110.7 . . ?
O44 C80 C79 105.4(14) . . ?
O44 C80 H80A 110.7 . . ?
O44 C80 H80B 110.7 . . ?
H80A C80 H80B 108.8 . . ?
O42' C74' C73 114.3(18) . . ?
H80C C80' H80D 107.5 . . ?
C79' C80' H80C 108.5 . . ?
C79' C80' H80D 108.5 . . ?
O44' C80' H80C 108.5 . . ?
O44' C80' H80D 108.5 . . ?
O44' C80' C79' 115.2(19) . . ?
O46' C114 C113 96.7(15) . . ?
O46 C114 C113 124(3) . . ?
C78 C79' H79C 110.3 . . ?
C78 C79' H79D 110.3 . . ?
C80' C79' C78 107.0(15) . . ?
C80' C79' H79C 110.3 . . ?
C80' C79' H79D 110.3 . . ?
H79C C79' H79D 108.6 . . ?
O2P C1P C2P 118.5 . . ?
O2P C1P O1P 124.9 . . ?
O1P C1P C2P 116.6 . . ?
C1P C2P C3P 117.0 . . ?
C1P C2P C3'P 125(2) . . ?
C3P C2P C3'P 98(2) . . ?
N1P C2P C1P 111.0 . . ?
N1P C2P C3P 103.4 . . ?
N1P C2P C3'P 99(2) . . ?
C1P O2P Mn2 137.7(7) . 3_666 ?
C1P O1P Mn3 137.1(7) . . ?
C4P C3P C2P 103.5 . . ?
C2P N1P C5P 107.7 . . ?
C5'P N1P C2P 109(2) . . ?
C5'P N1P C5P 57(3) . . ?
C5P C4P C3P 105.5 . . ?
C4P C5P N1P 106.3 . . ?
C5'P C5P N1P 61.1(14) . . ?
C5'P C5P C4P 110(3) . . ?
C3'P C4'P C5'P 96(4) . . ?
C4'P C3'P C2P 109(4) . . ?
N1P C5'P C4'P 109(4) . . ?
C5P C5'P N1P 61.8(15) . . ?
C5P C5'P C4'P 100(5) . . ?
O10 C23 C22 122.9(9) . . ?
O10 C23 C24 116.3(9) . . ?
C24 C23 C22 120.7(10) . . ?
O11 C24 C25 120.5(10) . . ?
O11 C24 C23 119.4(11) . . ?
C23 C24 C25 120.0(10) . . ?
C118 C119 C120 123(3) . . ?
O48 C120 C119 98(2) . . ?
C118 C19' C20' 110(2) . . ?
C19' C20' O48' 109(2) . . ?
O38 C34' C33 98.9(16) . . ?
O47 C117 C116 125(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s1_sq
_database_code_depnum_ccdc_archive 'CCDC 1981691'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2020-02-04 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_s1_sq               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystal diffracts weakly due to large disordered regions and large unit cell
;
_vrf_PLAT411_s1_sq               
;
PROBLEM: Short Inter H...H Contact  H34E     ..H34E     .       1.68 Ang.
RESPONSE: Some C-atom positions are approximate due to unmodeled disorder, leading to inaccuracies in calculated H atoms positions
;
_vrf_RINTA01_s1_sq               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Mainly caused by low intensity data
;
_vrf_PLAT020_s1_sq               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.247 Report
RESPONSE: Mainly caused by low intensity data
;
_vrf_PLAT201_s1_sq               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          8 Report
RESPONSE: These atoms are only linked to the main residue through coordinate bonds and do not affect the identity of the anisotropic part
;
_vrf_PLAT220_s1_sq               
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range       10.0 Ratio
RESPONSE: Large differences in thermal parameters are typical for these structures
;
_vrf_PLAT241_s1_sq               
;
PROBLEM: High   MainMol Ueq as Compared to Neighbors of        O2C Check
RESPONSE: Large differences in thermal parameters are typical for these structures
;
_vrf_PLAT242_s1_sq               
;
PROBLEM: Low    MainMol Ueq as Compared to Neighbors of       C33C Check
RESPONSE: Large differences in thermal parameters are typical for these structures
;
_vrf_PLAT306_s1_sq               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O14C Check
RESPONSE: H atoms could not be located for -OH and water molecules
;
_vrf_PLAT341_s1_sq               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02283 Ang.
RESPONSE: Mainly caused by low intensity data
;
_vrf_PLAT411_s1_sq_2             
;
PROBLEM: Short Inter H...H Contact  H31E     ..H31E     .       1.82 Ang.
RESPONSE: Some C-atom positions are approximate due to unmodeled disorder, leading to inaccuracies in calculated H atoms positions
;
_vrf_PLAT430_s1_sq               
;
PROBLEM: Short Inter D...A Contact  O13C     ..O14C     .       2.68 Ang.
RESPONSE: H atoms could not be located for -OH and water molecules
;
_vrf_PLAT910_s1_sq               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         23 Note
RESPONSE: This represents a normal fraction of missing data; due to the large unit cell there are more reflections than usua
;
# Added during the CSD deposition process: Tuesday 04 February 2020 12:56 AM
# end Validation Reply Form

_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C960 H768 Mn96 O560), 4(C2 H3 N)'
_chemical_formula_sum            'C248 H252 Mn24 N4 O140'
_chemical_formula_weight         6847.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   37.471(5)
_cell_length_b                   39.182(5)
_cell_length_c                   25.613(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     37604(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      32.666
_cell_measurement_theta_min      4.378
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.4982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13952
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2472
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            164260
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        18.902
_diffrn_reflns_theta_max         18.902
_diffrn_reflns_theta_min         2.174
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker VENTURE CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7398
_reflns_number_total             14844
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex3 V.2017.3-0/SAINT V8.38A'
_computing_data_collection       'Bruker Apex3 V.2017.3-0'
_computing_data_reduction        'Bruker Apex3 V.2017.3-0/SAINT V8.38A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXL (Sheldrick, 2015)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1843
_refine_ls_number_reflns         14844
_refine_ls_number_restraints     1961
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.0858
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1244P)²+326.5034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2766
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37'-O15'
 1.54 with sigma of 0.04
 C30C-C31C
 1.54 with sigma of 0.04
 C31C-O13C
 1.4 with sigma of 0.04
 C16C-O7
 1.48 with sigma of 0.02
 C16C-O3
 1.48 with sigma of 0.02
 C36B-C37B = C37B-O15B
 1.54 with sigma of 0.04
 C35B-C37'
 2.54 with sigma of 0.04
 C30C-O13C
 2.54 with sigma of 0.06
 C35B-C37B = C36B-O15B
 2.54 with sigma of 0.04
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H36E)=Sof(H36F)=Sof(O15')=Sof(C37')=Sof(H37G)=Sof(H37H)=1-FVAR(1)
 Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(O15B)=FVAR(1)
 Fixed Sof: H16C(0.5) H16D(0.5) H16A(0.5) H16B(0.5) O3(0.5) O7(0.5)
 Fixed Uiso: C31C(0.25) C34A(0.25) O15C(0.25) O13C(0.25) C16C(0.25)
5.a Ternary CH refined with riding coordinates:
 C7A(H7A), C28B(H28B), C28A(H28A), C21A(H21A), C14B(H14B), C14A(H14A),
 C21B(H21B), C7B(H7B), C7C(H7C), C28C(H28C), C21C(H21C), C14C(H14C)
5.b Secondary CH2 refined with riding coordinates:
 C29A(H29A,H29B), C38B(H38A,H38B), C35A(H35A,H35B), C32B(H32A,H32B), C30A(H30A,
 H30B), C38A(H38C,H38D), C40B(H40A,H40B), C33B(H33A,H33B), C36A(H36A,H36B),
 C32A(H32C,H32D), C29B(H29C,H29D), C31A(H31A,H31B), C35B(H35C,H35D), C39B(H39A,
 H39B), C37A(H37A,H37B), C32C(H32E,H32F), C38C(H38E,H38F), C35C(H35E,H35F),
 C39A(H39C,H39D), C29C(H29E,H29F), C34B(H34A,H34B), C33A(H33C,H33D), C30B(H30C,
 H30D), C36B(H36C,H36D), C36B(H36E,H36F), C40A(H40C,H40D), C31B(H31C,H31D),
 C36C(H36G,H36H), C30C(H30E,H30F), C39C(H39E,H39F), C33C(H33E,H33F), C37B(H37C,
 H37D), C31C(H31E,H31F), C34A(H34C,H34D), C37C(H37E,H37F), C34C(H34E,H34F),
 C16C(H16C,H16D), C16C(H16A,H16B), C37'(H37G,H37H)
5.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C8A(H8A), C15A(H15A), C22B(H22B), C1B(H1B), C22A(H22A), C15C(H15C),
 C22C(H22C), C8B(H8B), C15B(H15B), C1C(H1C), C8C(H8C)
5.d Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   isomor
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
Mn7 Mn 0.49953(7) 0.68585(7) 0.40237(10) 0.0721(9) Uani 1 1 d . U . . .
Mn10 Mn 0.31358(8) 0.48359(6) 0.40487(9) 0.0717(9) Uani 1 1 d . U . . .
Mn8 Mn 0.49169(7) 0.69566(8) 0.55077(10) 0.0828(9) Uani 1 1 d . U . . .
Mn12 Mn 0.69691(9) 0.50920(7) 0.44669(10) 0.0881(10) Uani 1 1 d . U . . .
Mn9 Mn 0.41560(8) 0.32068(7) 0.51189(9) 0.0765(9) Uani 1 1 d . U . . .
Mn11 Mn 0.32610(9) 0.40293(7) 0.49092(9) 0.0864(10) Uani 1 1 d . U . . .
Mn6 Mn 0.35765(9) 0.56007(8) 0.68098(12) 0.1047(12) Uani 1 1 d . U . . .
Mn1 Mn 0.46634(9) 0.52909(8) 0.20859(16) 0.1255(14) Uani 1 1 d . U . . .
Mn3 Mn 0.37631(9) 0.54143(8) 0.27504(15) 0.1169(13) Uani 1 1 d . U . . .
Mn2 Mn 0.44503(9) 0.61636(8) 0.27335(15) 0.1201(14) Uani 1 1 d . U . . .
Mn5 Mn 0.57424(9) 0.36666(8) 0.31985(12) 0.1056(12) Uani 1 1 d . U . . .
Mn4 Mn 0.55829(9) 0.44749(8) 0.23337(14) 0.1167(13) Uani 1 1 d . U . . .
O4A O 0.3200(3) 0.4627(2) 0.3289(3) 0.056(3) Uani 1 1 d . U . . .
O12B O 0.5218(3) 0.6792(2) 0.3267(3) 0.054(3) Uani 1 1 d . U . . .
O6A O 0.3371(3) 0.3651(2) 0.4346(4) 0.060(3) Uani 1 1 d . U . . .
O10B O 0.6241(3) 0.6704(2) 0.4317(4) 0.064(3) Uani 1 1 d . U . . .
O6C O 0.4366(3) 0.7012(3) 0.5615(4) 0.070(3) Uani 1 1 d . U . . .
O7A O 0.3825(3) 0.3198(2) 0.4453(4) 0.060(3) Uani 1 1 d . U . . .
O10C O 0.2898(3) 0.5430(2) 0.5631(4) 0.067(3) Uani 1 1 d . U . . .
O9A O 0.4955(3) 0.3050(3) 0.3681(4) 0.065(3) Uani 1 1 d . U . . .
O11B O 0.5530(3) 0.6765(3) 0.4208(4) 0.078(3) Uani 1 1 d . U . . .
O1A O 0.4635(3) 0.4766(3) 0.1821(4) 0.081(3) Uani 1 1 d . U . . .
O8A O 0.4537(3) 0.3111(3) 0.4530(4) 0.094(4) Uani 1 1 d . U . . .
O4C O 0.4449(3) 0.6939(3) 0.3781(4) 0.068(3) Uani 1 1 d . U . . .
O10A O 0.5293(3) 0.3373(3) 0.3026(4) 0.072(3) Uani 1 1 d . U . . .
O7B O 0.6982(3) 0.5218(2) 0.3666(4) 0.068(3) Uani 1 1 d . U . . .
O9B O 0.6741(3) 0.6291(2) 0.4438(4) 0.069(3) Uani 1 1 d . U . . .
O5A O 0.3275(4) 0.4329(3) 0.4228(4) 0.105(4) Uani 1 1 d . U . . .
O12C O 0.2981(3) 0.5336(2) 0.3799(4) 0.069(3) Uani 1 1 d . U . . .
O3A O 0.3500(3) 0.4938(2) 0.2596(4) 0.073(3) Uani 1 1 d . U . . .
O5C O 0.4753(3) 0.6951(3) 0.4735(4) 0.089(4) Uani 1 1 d . U . . .
O12A O 0.5116(3) 0.4348(3) 0.1959(4) 0.072(3) Uani 1 1 d . U . . .
O1C O 0.3326(3) 0.5646(3) 0.3136(4) 0.089(4) Uani 1 1 d . U . . .
O9C O 0.3183(3) 0.5788(3) 0.6311(4) 0.071(3) Uani 1 1 d . U . . .
O4B O 0.5659(3) 0.4933(3) 0.1933(4) 0.077(3) Uani 1 1 d . U . . .
O3B O 0.5194(3) 0.5366(3) 0.1831(4) 0.085(3) Uani 1 1 d . U . . .
O1B O 0.4927(3) 0.6434(3) 0.2598(4) 0.072(3) Uani 1 1 d . U . . .
O7C O 0.4023(3) 0.6683(2) 0.6285(4) 0.073(3) Uani 1 1 d . U . . .
O6B O 0.6696(3) 0.4847(2) 0.2996(4) 0.074(3) Uani 1 1 d . U . . .
O11C O 0.3037(4) 0.5072(3) 0.4764(4) 0.095(4) Uani 1 1 d . U . . .
O8B O 0.6856(4) 0.5607(3) 0.4508(4) 0.116(5) Uani 1 1 d . U . . .
O3C O 0.4167(3) 0.6541(3) 0.3130(5) 0.092(4) Uani 1 1 d . U . . .
O16B O 0.5661(3) 0.7216(3) 0.0495(4) 0.069(3) Uani 1 1 d . U . . .
O14B O 0.7562(3) 0.5349(3) 0.0883(4) 0.081(4) Uani 1 1 d . U . . .
O15A O 0.4848(3) 0.2420(3) 0.0941(4) 0.081(4) Uani 1 1 d . U . . .
O13A O 0.2798(3) 0.4138(3) 0.0510(4) 0.080(4) Uani 1 1 d . U . . .
O2B O 0.4749(3) 0.5786(3) 0.2362(7) 0.149(6) Uani 1 1 d . U . . .
O2C O 0.3976(4) 0.5901(4) 0.2906(8) 0.175(6) Uani 1 1 d . U . . .
O8O O 0.4986(3) 0.7522(3) 0.5493(4) 0.094(4) Uani 1 1 d . U . . .
O11A O 0.5494(4) 0.3997(3) 0.2681(5) 0.122(5) Uani 1 1 d . U . . .
O2A O 0.4159(4) 0.5160(3) 0.2331(7) 0.149(5) Uani 1 1 d . U . . .
O8C O 0.3805(3) 0.6067(3) 0.6616(5) 0.113(5) Uani 1 1 d . U . . .
O9O O 0.4091(4) 0.2645(3) 0.5256(4) 0.119(5) Uani 1 1 d . U . . .
O5B O 0.6058(4) 0.4607(3) 0.2630(6) 0.158(6) Uani 1 1 d . U . . .
O12O O 0.7544(4) 0.5203(3) 0.4550(5) 0.115(4) Uani 1 1 d . U . . .
O11O O 0.2678(3) 0.3944(4) 0.4773(4) 0.126(5) Uani 1 1 d . U . . .
C1A C 0.3869(4) 0.4188(4) 0.1904(5) 0.044(4) Uani 1 1 d . U . . .
H1A H 0.380796 0.395940 0.182211 0.053 Uiso 1 1 calc R . . . .
C20A C 0.4440(4) 0.3052(3) 0.3103(6) 0.044(4) Uani 1 1 d . U . . .
O1O O 0.4444(4) 0.5477(4) 0.1301(7) 0.163(5) Uani 1 1 d . U . . .
C16B C 0.6938(4) 0.5707(4) 0.3097(6) 0.051(4) Uani 1 1 d . U . . .
C8A C 0.3336(4) 0.3727(4) 0.2919(5) 0.045(4) Uani 1 1 d . U . . .
H8A H 0.336174 0.358914 0.261579 0.054 Uiso 1 1 calc R . . . .
C16A C 0.3843(4) 0.3134(3) 0.3515(6) 0.042(3) Uani 1 1 d . U . . .
C13A C 0.3364(4) 0.3575(4) 0.3406(6) 0.047(4) Uani 1 1 d . U . . .
C7A C 0.3252(4) 0.4248(4) 0.2323(5) 0.054(4) Uani 1 1 d . U . . .
H7A H 0.308939 0.444818 0.236746 0.064 Uiso 1 1 calc R . . . .
C27A C 0.4694(4) 0.3875(4) 0.1884(6) 0.052(4) Uani 1 1 d . U . . .
C26B C 0.5573(5) 0.6753(4) 0.3281(6) 0.052(4) Uani 1 1 d . U . . .
C18A C 0.4382(5) 0.3108(4) 0.4060(6) 0.065(4) Uani 1 1 d . U . . .
C10A C 0.3260(4) 0.4284(4) 0.3316(6) 0.050(4) Uani 1 1 d . U . . .
C2A C 0.4202(4) 0.4299(4) 0.1762(5) 0.047(4) Uani 1 1 d . U . . .
C2B C 0.5493(4) 0.6379(4) 0.2135(5) 0.043(4) Uani 1 1 d . U . . .
C29A C 0.3076(4) 0.4020(4) 0.1926(5) 0.057(4) Uani 1 1 d . U . . .
H29A H 0.284572 0.393694 0.206554 0.069 Uiso 1 1 calc R . . . .
H29B H 0.323029 0.381931 0.185964 0.069 Uiso 1 1 calc R . . . .
C15A C 0.4074(4) 0.3089(3) 0.3082(5) 0.040(4) Uani 1 1 d . U . . .
H15A H 0.396715 0.308459 0.274602 0.047 Uiso 1 1 calc R . . . .
C9A C 0.3272(4) 0.4073(4) 0.2860(5) 0.046(4) Uani 1 1 d . U . . .
C23A C 0.4782(4) 0.3378(4) 0.2444(6) 0.052(4) Uani 1 1 d . U . . .
C38B C 0.5830(4) 0.6924(4) 0.1875(5) 0.055(4) Uani 1 1 d . U . . .
H38A H 0.590621 0.714817 0.201586 0.066 Uiso 1 1 calc R . . . .
H38B H 0.604783 0.678999 0.179732 0.066 Uiso 1 1 calc R . . . .
C19A C 0.4594(4) 0.3066(4) 0.3616(6) 0.051(4) Uani 1 1 d . U . . .
C6A C 0.3607(4) 0.4391(4) 0.2164(5) 0.048(4) Uani 1 1 d . U . . .
C22B C 0.6168(4) 0.6704(3) 0.2898(6) 0.047(4) Uani 1 1 d . U . . .
H22B H 0.631186 0.668609 0.259399 0.056 Uiso 1 1 calc R . . . .
C1B C 0.5714(4) 0.6158(4) 0.1893(5) 0.054(4) Uani 1 1 d . U . . .
H1B H 0.594650 0.623954 0.181436 0.065 Uiso 1 1 calc R . . . .
C25B C 0.5736(5) 0.6746(4) 0.3772(6) 0.060(4) Uani 1 1 d . U . . .
C27B C 0.5790(4) 0.6744(3) 0.2838(6) 0.045(3) Uani 1 1 d . U . . .
C17A C 0.4012(5) 0.3146(4) 0.3991(6) 0.050(4) Uani 1 1 d . U . . .
C28B C 0.5607(4) 0.6735(3) 0.2290(5) 0.049(4) Uani 1 1 d . U . . .
H28B H 0.538132 0.686953 0.232827 0.059 Uiso 1 1 calc R . . . .
C22A C 0.4595(4) 0.3556(4) 0.2064(5) 0.052(4) Uani 1 1 d . U . . .
H22A H 0.438798 0.345286 0.191846 0.062 Uiso 1 1 calc R . . . .
C28A C 0.4475(4) 0.4080(4) 0.1485(6) 0.054(4) Uani 1 1 d . U . . .
H28A H 0.464365 0.423796 0.130277 0.065 Uiso 1 1 calc R . . . .
C23B C 0.6330(4) 0.6689(3) 0.3378(6) 0.044(3) Uani 1 1 d . U . . .
C24B C 0.6114(4) 0.6717(4) 0.3814(6) 0.053(4) Uani 1 1 d . U . . .
C13B C 0.6641(4) 0.5345(4) 0.2416(5) 0.043(3) Uani 1 1 d . U . . .
C6B C 0.5639(4) 0.5817(4) 0.1742(5) 0.051(4) Uani 1 1 d . U . . .
C20B C 0.6815(4) 0.6262(4) 0.3483(6) 0.051(4) Uani 1 1 d . U . . .
C21A C 0.4677(4) 0.3023(4) 0.2638(5) 0.051(4) Uani 1 1 d . U . . .
H21A H 0.490063 0.290613 0.275356 0.061 Uiso 1 1 calc R . . . .
C11A C 0.3286(4) 0.4128(4) 0.3799(6) 0.054(4) Uani 1 1 d . U . . .
C13C C 0.3806(5) 0.7085(4) 0.5102(7) 0.060(4) Uani 1 1 d . U . . .
O5O O 0.6044(4) 0.3447(4) 0.2504(6) 0.149(5) Uani 1 1 d . U . . .
C19B C 0.6808(4) 0.6107(4) 0.3970(6) 0.056(4) Uani 1 1 d . U . . .
C15C C 0.3141(5) 0.6626(4) 0.5630(6) 0.065(4) Uani 1 1 d . U . . .
H15C H 0.298984 0.675279 0.540283 0.078 Uiso 1 1 calc R . . . .
C14B C 0.6989(4) 0.5488(4) 0.2614(5) 0.048(3) Uani 1 1 d . U . . .
H14B H 0.713230 0.528608 0.272953 0.058 Uiso 1 1 calc R . . . .
C9B C 0.6117(4) 0.5391(4) 0.1854(5) 0.046(4) Uani 1 1 d . U . . .
C3A C 0.4304(5) 0.4638(4) 0.1926(6) 0.066(5) Uani 1 1 d . U . . .
C12A C 0.3338(4) 0.3781(4) 0.3845(6) 0.057(4) Uani 1 1 d . U . . .
C12C C 0.4173(5) 0.7031(4) 0.5137(6) 0.065(4) Uani 1 1 d . U . . .
C22C C 0.2742(4) 0.6078(4) 0.4621(6) 0.062(4) Uani 1 1 d . U . . .
H22C H 0.268682 0.631337 0.458748 0.074 Uiso 1 1 calc R . . . .
C8B C 0.6445(4) 0.5517(4) 0.2049(6) 0.057(4) Uani 1 1 d . U . . .
H8B H 0.653193 0.572924 0.192110 0.068 Uiso 1 1 calc R . . . .
C12B C 0.6517(5) 0.5040(4) 0.2624(6) 0.071(5) Uani 1 1 d . U . . .
C14A C 0.3445(4) 0.3194(4) 0.3462(6) 0.054(4) Uani 1 1 d . U . . .
H14A H 0.333639 0.312135 0.380067 0.065 Uiso 1 1 calc R . . . .
C23C C 0.2764(4) 0.5935(4) 0.5125(6) 0.056(4) Uani 1 1 d . U . . .
C5A C 0.3709(5) 0.4720(4) 0.2315(6) 0.064(5) Uani 1 1 d . U . . .
C10C C 0.4229(5) 0.6991(4) 0.4200(6) 0.056(4) Uani 1 1 d . U . . .
C15B C 0.6874(4) 0.6060(4) 0.3049(6) 0.052(4) Uani 1 1 d . U . . .
H15B H 0.687176 0.616171 0.271247 0.063 Uiso 1 1 calc R . . . .
C35A C 0.4512(4) 0.2806(4) 0.2201(6) 0.064(5) Uani 1 1 d . U . . .
H35A H 0.440615 0.259784 0.235461 0.077 Uiso 1 1 calc R . . . .
H35B H 0.431764 0.293726 0.203222 0.077 Uiso 1 1 calc R . . . .
C26C C 0.2898(4) 0.5544(4) 0.4214(7) 0.059(4) Uani 1 1 d . U . . .
C3B C 0.5170(5) 0.6253(4) 0.2304(6) 0.059(4) Uani 1 1 d . U . . .
C5B C 0.5292(5) 0.5698(4) 0.1924(6) 0.063(4) Uani 1 1 d . U . . .
C17B C 0.6929(4) 0.5560(4) 0.3599(6) 0.062(5) Uani 1 1 d . U . . .
C0AA C 0.3470(5) 0.6768(4) 0.5794(6) 0.056(4) Uani 1 1 d . U . . .
O3O O 0.3512(6) 0.5625(4) 0.1932(6) 0.194(7) Uani 1 1 d . U . . .
C10B C 0.5983(4) 0.5077(4) 0.2071(6) 0.061(4) Uani 1 1 d . U . . .
C24C C 0.2852(4) 0.5593(4) 0.5169(6) 0.060(4) Uani 1 1 d . U . . .
C24A C 0.5092(5) 0.3526(4) 0.2641(6) 0.058(4) Uani 1 1 d . U . . .
C25C C 0.2919(5) 0.5404(4) 0.4710(7) 0.073(5) Uani 1 1 d . U . . .
C32B C 0.7203(4) 0.5654(4) 0.2170(6) 0.060(4) Uani 1 1 d . U . . .
H32A H 0.705935 0.583973 0.201307 0.072 Uiso 1 1 calc R . . . .
H32B H 0.742287 0.575695 0.231589 0.072 Uiso 1 1 calc R . . . .
C26A C 0.4997(4) 0.4033(4) 0.2091(6) 0.053(4) Uani 1 1 d . U . . .
C20C C 0.3033(5) 0.6295(4) 0.5803(6) 0.058(4) Uani 1 1 d . U . . .
C21B C 0.6730(4) 0.6644(4) 0.3441(6) 0.053(4) Uani 1 1 d . U . . .
H21B H 0.679832 0.675213 0.377996 0.064 Uiso 1 1 calc R . . . .
C7B C 0.5901(4) 0.5590(4) 0.1477(5) 0.053(4) Uani 1 1 d . U . . .
H7B H 0.575279 0.541630 0.128911 0.063 Uiso 1 1 calc R . . . .
C7C C 0.3692(5) 0.7030(4) 0.3610(6) 0.075(4) Uani 1 1 d . U . . .
H7C H 0.388243 0.710083 0.335939 0.090 Uiso 1 1 calc R . . . .
C2C C 0.3150(5) 0.6200(4) 0.3485(6) 0.072(4) Uani 1 1 d . U . . .
C11C C 0.4403(5) 0.6993(4) 0.4688(6) 0.067(5) Uani 1 1 d . U . . .
C27C C 0.2799(4) 0.5886(4) 0.4168(6) 0.058(4) Uani 1 1 d . U . . .
C1C C 0.3230(5) 0.6534(4) 0.3608(6) 0.064(4) Uani 1 1 d . U . . .
H1C H 0.305920 0.667510 0.377679 0.077 Uiso 1 1 calc R . . . .
C19C C 0.3264(5) 0.6117(4) 0.6124(6) 0.062(4) Uani 1 1 d . U . . .
C18B C 0.6866(5) 0.5764(4) 0.4046(6) 0.072(5) Uani 1 1 d . U . . .
C17C C 0.3695(5) 0.6578(4) 0.6124(6) 0.059(4) Uani 1 1 d . U . . .
C4B C 0.5063(5) 0.5910(4) 0.2184(7) 0.071(5) Uani 1 1 d . U . . .
C6C C 0.3578(5) 0.6664(4) 0.3476(6) 0.063(4) Uani 1 1 d . U . . .
C3C C 0.3392(6) 0.5990(5) 0.3262(7) 0.085(6) Uani 1 1 d . U . . .
C30A C 0.3011(4) 0.4213(4) 0.1409(5) 0.062(5) Uani 1 1 d . U . . .
H30A H 0.285771 0.441378 0.147442 0.075 Uiso 1 1 calc R . . . .
H30B H 0.324189 0.429487 0.126752 0.075 Uiso 1 1 calc R . . . .
O2O O 0.4204(5) 0.6329(5) 0.1954(7) 0.185(6) Uani 1 1 d . U . . .
C28C C 0.2777(5) 0.6048(4) 0.3634(6) 0.077(4) Uani 1 1 d . U . . .
H28C H 0.272376 0.586159 0.337923 0.092 Uiso 1 1 calc R . . . .
C38A C 0.4306(4) 0.3853(4) 0.1067(5) 0.061(4) Uani 1 1 d . U . . .
H38C H 0.414998 0.368359 0.124069 0.073 Uiso 1 1 calc R . . . .
H38D H 0.415288 0.399662 0.084063 0.073 Uiso 1 1 calc R . . . .
C9C C 0.3850(5) 0.7036(4) 0.4164(7) 0.065(4) Uani 1 1 d . U . . .
C25A C 0.5202(5) 0.3865(4) 0.2483(6) 0.069(5) Uani 1 1 d . U . . .
C8C C 0.3660(5) 0.7088(4) 0.4616(6) 0.063(4) Uani 1 1 d . U . . .
H8C H 0.341047 0.712833 0.458743 0.076 Uiso 1 1 calc R . . . .
C11B C 0.6183(5) 0.4896(4) 0.2438(7) 0.079(6) Uani 1 1 d . U . . .
C21C C 0.2686(4) 0.6145(4) 0.5600(6) 0.068(4) Uani 1 1 d . U . . .
H21C H 0.260850 0.597824 0.587252 0.082 Uiso 1 1 calc R . . . .
C4A C 0.4057(5) 0.4851(4) 0.2180(7) 0.075(5) Uani 1 1 d . U . . .
O8I O 0.4887(5) 0.6371(4) 0.5461(7) 0.189(8) Uani 1 1 d . U . . .
C40B C 0.5850(5) 0.7168(4) 0.0987(6) 0.068(5) Uani 1 1 d . U . . .
H40A H 0.591574 0.739342 0.113411 0.082 Uiso 1 1 calc R . . . .
H40B H 0.607225 0.703784 0.092574 0.082 Uiso 1 1 calc R . . . .
C33B C 0.7303(4) 0.5401(4) 0.1750(5) 0.062(5) Uani 1 1 d . U . . .
H33A H 0.709938 0.524631 0.168211 0.075 Uiso 1 1 calc R . . . .
H33B H 0.750702 0.526033 0.187072 0.075 Uiso 1 1 calc R . . . .
C36A C 0.4781(4) 0.2705(4) 0.1793(6) 0.065(5) Uani 1 1 d . U . . .
H36A H 0.493603 0.290243 0.171249 0.078 Uiso 1 1 calc R . . . .
H36B H 0.493333 0.251958 0.193152 0.078 Uiso 1 1 calc R . . . .
O7I O 0.4873(5) 0.6293(4) 0.4173(7) 0.175(7) Uani 1 1 d . U . . .
C32A C 0.3270(4) 0.2977(4) 0.3039(6) 0.069(5) Uani 1 1 d . U . . .
H32C H 0.338302 0.303042 0.269930 0.083 Uiso 1 1 calc R . . . .
H32D H 0.301491 0.303897 0.301481 0.083 Uiso 1 1 calc R . . . .
C18C C 0.3588(5) 0.6254(4) 0.6287(6) 0.071(5) Uani 1 1 d . U . . .
C5C C 0.3813(5) 0.6458(5) 0.3250(6) 0.074(5) Uani 1 1 d . U . . .
O16A O 0.4613(5) 0.3334(4) -0.0033(6) 0.166(7) Uani 1 1 d . U . . .
C29B C 0.6109(4) 0.5769(4) 0.1055(5) 0.057(4) Uani 1 1 d . U . . .
H29C H 0.628324 0.592496 0.122060 0.069 Uiso 1 1 calc R . . . .
H29D H 0.594277 0.590941 0.084550 0.069 Uiso 1 1 calc R . . . .
O6O O 0.3309(5) 0.5862(4) 0.7499(6) 0.179(7) Uani 1 1 d . U . . .
C31A C 0.2833(4) 0.3979(4) 0.1013(5) 0.066(5) Uani 1 1 d . U . . .
H31A H 0.297491 0.376730 0.097728 0.079 Uiso 1 1 calc R . . . .
H31B H 0.259291 0.391488 0.114245 0.079 Uiso 1 1 calc R . . . .
C14C C 0.3601(5) 0.7121(4) 0.5612(6) 0.070(4) Uani 1 1 d . U . . .
H14C H 0.377033 0.720977 0.588199 0.084 Uiso 1 1 calc R . . . .
C35B C 0.6943(4) 0.6818(4) 0.3017(6) 0.069(5) Uani 1 1 d D U . . .
H35C H 0.688170 0.671420 0.267585 0.082 Uiso 1 1 calc R . . . .
H35D H 0.687554 0.706201 0.300278 0.082 Uiso 1 1 calc R . . . .
C39B C 0.5619(4) 0.6980(4) 0.1370(6) 0.067(5) Uani 1 1 d . U . . .
H39A H 0.554675 0.675666 0.122110 0.081 Uiso 1 1 calc R . . . .
H39B H 0.540030 0.711314 0.144354 0.081 Uiso 1 1 calc R . . . .
C4C C 0.3736(6) 0.6105(5) 0.3126(7) 0.092(6) Uani 1 1 d . U . . .
C37A C 0.4602(4) 0.2586(4) 0.1301(6) 0.073(5) Uani 1 1 d . U . . .
H37A H 0.440898 0.242407 0.139282 0.087 Uiso 1 1 calc R . . . .
H37B H 0.449164 0.278421 0.112445 0.087 Uiso 1 1 calc R . . . .
O10I O 0.3728(4) 0.4982(5) 0.4098(7) 0.183(7) Uani 1 1 d . U . . .
C32C C 0.3296(5) 0.7380(4) 0.5558(8) 0.102(6) Uani 1 1 d . U . . .
H32E H 0.310781 0.728700 0.532794 0.122 Uiso 1 1 calc R . . . .
H32F H 0.338719 0.759393 0.540016 0.122 Uiso 1 1 calc R . . . .
C38C C 0.2485(5) 0.6312(5) 0.3578(8) 0.108(7) Uani 1 1 d . U . . .
H38E H 0.252349 0.649588 0.383673 0.130 Uiso 1 1 calc R . . . .
H38F H 0.249867 0.641493 0.322545 0.130 Uiso 1 1 calc R . . . .
C35C C 0.2391(4) 0.6389(4) 0.5552(7) 0.082(5) Uani 1 1 d . U . . .
H35E H 0.245066 0.655650 0.527655 0.098 Uiso 1 1 calc R . . . .
H35F H 0.236681 0.651474 0.588498 0.098 Uiso 1 1 calc R . . . .
C39A C 0.4567(5) 0.3671(4) 0.0737(6) 0.086(6) Uani 1 1 d . U . . .
H39C H 0.470048 0.350333 0.095067 0.104 Uiso 1 1 calc R . . . .
H39D H 0.473999 0.383506 0.058831 0.104 Uiso 1 1 calc R . . . .
C29C C 0.3374(5) 0.7292(4) 0.3568(7) 0.091(6) Uani 1 1 d . U . . .
H29E H 0.317383 0.721533 0.379190 0.109 Uiso 1 1 calc R . . . .
H29F H 0.345320 0.751845 0.369574 0.109 Uiso 1 1 calc R . . . .
O9I O 0.4277(5) 0.3775(4) 0.4995(8) 0.178(7) Uani 1 1 d . U . . .
C34B C 0.7404(5) 0.5585(4) 0.1251(6) 0.071(5) Uani 1 1 d . U . . .
H34A H 0.718900 0.569009 0.109518 0.085 Uiso 1 1 calc R . . . .
H34B H 0.757644 0.576929 0.133137 0.085 Uiso 1 1 calc R . . . .
O13B O 0.6630(6) 0.5593(6) -0.0118(7) 0.191(9) Uani 1 1 d . U . . .
C33A C 0.3301(5) 0.2585(4) 0.3141(9) 0.115(8) Uani 1 1 d . U . . .
H33C H 0.355620 0.251835 0.314886 0.138 Uiso 1 1 calc R . . . .
H33D H 0.318416 0.245870 0.285392 0.138 Uiso 1 1 calc R . . . .
O11I O 0.3870(5) 0.4160(4) 0.5024(7) 0.182(7) Uani 1 1 d . U . . .
O4O O 0.5902(4) 0.4170(4) 0.1712(8) 0.183(6) Uani 1 1 d . U . . .
O2I O 0.4694(5) 0.5953(4) 0.3549(8) 0.203(7) Uani 1 1 d . U . . .
C30B C 0.6307(5) 0.5531(5) 0.0693(7) 0.096(6) Uani 1 1 d . U . . .
H30C H 0.614190 0.536147 0.053970 0.116 Uiso 1 1 calc R . . . .
H30D H 0.649755 0.540833 0.088441 0.116 Uiso 1 1 calc R . . . .
O5I O 0.5421(5) 0.3932(4) 0.3893(7) 0.187(7) Uani 1 1 d . U . . .
O4I O 0.5282(7) 0.4743(6) 0.3007(6) 0.219(8) Uani 1 1 d . U . . .
O3I O 0.4016(5) 0.5208(6) 0.3529(9) 0.225(8) Uani 1 1 d . U . . .
O1I O 0.4880(7) 0.5125(6) 0.2921(7) 0.228(8) Uani 1 1 d . U . . .
C36B C 0.7339(5) 0.6791(5) 0.3099(8) 0.096(6) Uani 1 1 d D U . . .
H36C H 0.740178 0.654561 0.309930 0.115 Uiso 0.545(16) 1 calc R . P A 1
H36D H 0.745762 0.689486 0.279247 0.115 Uiso 0.545(16) 1 calc R . P A 1
H36E H 0.738703 0.688121 0.345370 0.115 Uiso 0.455(16) 1 calc R . P A 2
H36F H 0.739560 0.654435 0.311040 0.115 Uiso 0.455(16) 1 calc R . P A 2
O12I O 0.6362(5) 0.5017(5) 0.4445(8) 0.202(8) Uani 1 1 d . U . . .
C1S C 0.6419(6) 0.7909(6) 0.3537(9) 0.113(8) Uani 1 1 d . U . . .
O6I O 0.3903(4) 0.5325(5) 0.6171(9) 0.216(9) Uani 1 1 d . U . . .
N1S N 0.6373(5) 0.8216(5) 0.3470(8) 0.131(7) Uani 1 1 d . U . . .
C40A C 0.4359(7) 0.3473(6) 0.0266(9) 0.157(11) Uani 1 1 d . U . . .
H40C H 0.420013 0.329432 0.040815 0.188 Uiso 1 1 calc R . . . .
H40D H 0.421348 0.363614 0.006064 0.188 Uiso 1 1 calc R . . . .
N2S N 0.1760(5) 0.3550(5) 0.3486(8) 0.120(7) Uani 1 1 d . U . . .
C3S C 0.2069(7) 0.3491(5) 0.3560(11) 0.121(9) Uani 1 1 d . U . . .
C31B C 0.6483(8) 0.5779(8) 0.0226(9) 0.177(12) Uani 1 1 d . U . . .
H31C H 0.629308 0.591930 0.006432 0.213 Uiso 1 1 calc R . . . .
H31D H 0.666212 0.593481 0.038089 0.213 Uiso 1 1 calc R . . . .
C36C C 0.2013(5) 0.6216(6) 0.5413(10) 0.140(9) Uani 1 1 d . U . . .
H36G H 0.191896 0.608185 0.571024 0.168 Uiso 1 1 calc R . . . .
H36H H 0.203142 0.606628 0.510215 0.168 Uiso 1 1 calc R . . . .
C30C C 0.3246(7) 0.7324(6) 0.3010(9) 0.156(11) Uani 1 1 d D U . . .
H30E H 0.313679 0.710875 0.288755 0.188 Uiso 1 1 calc R . . . .
H30F H 0.344472 0.738653 0.277401 0.188 Uiso 1 1 calc R . . . .
C2S C 0.6430(6) 0.7561(5) 0.3564(10) 0.147(10) Uani 1 1 d . U . . .
H2SA H 0.631250 0.748466 0.388525 0.220 Uiso 1 1 calc GR . . . .
H2SB H 0.667865 0.748450 0.356361 0.220 Uiso 1 1 calc GR . . . .
H2SC H 0.630550 0.746388 0.326132 0.220 Uiso 1 1 calc GR . . . .
C4S C 0.2434(6) 0.3453(5) 0.3585(10) 0.135(9) Uani 1 1 d . U . . .
H4SA H 0.254818 0.367724 0.356211 0.202 Uiso 1 1 calc GR . . . .
H4SB H 0.251446 0.330977 0.329389 0.202 Uiso 1 1 calc GR . . . .
H4SC H 0.249869 0.334402 0.391608 0.202 Uiso 1 1 calc GR . . . .
C39C C 0.2127(6) 0.6167(7) 0.3654(11) 0.167(11) Uani 1 1 d . U . . .
H39E H 0.210491 0.608487 0.401796 0.200 Uiso 1 1 calc R . . . .
H39F H 0.209723 0.596809 0.341962 0.200 Uiso 1 1 calc R . . . .
C33C C 0.3140(9) 0.7455(9) 0.6108(11) 0.232(17) Uani 1 1 d . U . . .
H33E H 0.333626 0.752282 0.634561 0.279 Uiso 1 1 calc R . . . .
H33F H 0.303089 0.724410 0.624867 0.279 Uiso 1 1 calc R . . . .
C37B C 0.7490(8) 0.6937(7) 0.3547(12) 0.092(11) Uani 0.545(16) 1 d D U P A 1
H37C H 0.775287 0.692890 0.351248 0.110 Uiso 0.545(16) 1 calc R . P A 1
H37D H 0.742382 0.679527 0.385169 0.110 Uiso 0.545(16) 1 calc R . P A 1
C31C C 0.2950(9) 0.7630(9) 0.3041(13) 0.250 Uiso 1 1 d D U . . .
H31E H 0.273466 0.755959 0.323722 0.300 Uiso 1 1 calc R . . . .
H31F H 0.305000 0.784083 0.319516 0.300 Uiso 1 1 calc R . . . .
C34A C 0.3115(9) 0.2485(10) 0.3692(15) 0.250 Uiso 1 1 d . U . . .
H34C H 0.316598 0.224904 0.381015 0.300 Uiso 1 1 calc R . . . .
H34D H 0.315526 0.265224 0.397470 0.300 Uiso 1 1 calc R . . . .
C37C C 0.1761(12) 0.6554(12) 0.5293(18) 0.33(2) Uiso 1 1 d . U . . .
H37E H 0.181760 0.667332 0.496187 0.391 Uiso 1 1 calc R . . . .
H37F H 0.174123 0.671616 0.558814 0.391 Uiso 1 1 calc R . . . .
O14C O 0.2763(14) 0.7849(14) 0.680(2) 0.55(3) Uiso 1 1 d . U . . .
C34C C 0.2835(17) 0.7764(17) 0.609(3) 0.50(4) Uiso 1 1 d . U . . .
H34E H 0.261230 0.768543 0.591995 0.598 Uiso 1 1 calc R . . . .
H34F H 0.292531 0.796851 0.590746 0.598 Uiso 1 1 calc R . . . .
O15C O 0.1420(7) 0.6266(6) 0.5250(9) 0.250 Uiso 1 1 d . U . . .
O13C O 0.2878(6) 0.7667(6) 0.2464(10) 0.250 Uiso 1 1 d D U . . .
C16C C 0.1792(11) 0.6454(10) 0.3532(16) 0.250 Uiso 1 1 d D U . . .
H16C H 0.185694 0.668434 0.366018 0.300 Uiso 0.5 1 calc R . P B 2
H16D H 0.174009 0.646779 0.315341 0.300 Uiso 0.5 1 calc R . P B 2
H16A H 0.180126 0.653954 0.316829 0.300 Uiso 0.5 1 calc R . P C 1
H16B H 0.155380 0.635404 0.359980 0.300 Uiso 0.5 1 calc R . P C 1
O14A O 0.2739(9) 0.2528(12) 0.3393(15) 0.43(2) Uiso 1 1 d . U . . .
O15' O 0.7512(8) 0.7323(6) 0.2739(12) 0.115(12) Uani 0.455(16) 1 d D U P A 2
C37' C 0.7582(9) 0.6935(8) 0.278(2) 0.110(16) Uani 0.455(16) 1 d D U P A 2
H37G H 0.756736 0.682993 0.243062 0.132 Uiso 0.455(16) 1 calc R . P A 2
H37H H 0.782489 0.689529 0.292060 0.132 Uiso 0.455(16) 1 calc R . P A 2
O15B O 0.7382(8) 0.7294(6) 0.3653(11) 0.145(12) Uani 0.545(16) 1 d D U P A 1
O3 O 0.1480(15) 0.6317(17) 0.382(3) 0.36(3) Uiso 0.5 1 d D U P D 2
O7 O 0.1878(17) 0.6729(14) 0.391(2) 0.33(3) Uiso 0.5 1 d D U P D 1


_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
Mn7 O12B 2.127(10) . ?
Mn7 O11B 2.089(11) . ?
Mn7 O4C 2.163(11) . ?
Mn7 O5C 2.068(11) . ?
Mn7 O15A 2.278(10) 3_655 ?
Mn7 O7I 2.296(15) . ?
Mn10 O4A 2.126(9) . ?
Mn10 O5A 2.106(10) . ?
Mn10 O12C 2.140(10) . ?
Mn10 O11C 2.084(10) . ?
Mn10 O14B 2.276(12) 4_465 ?
Mn10 O10I 2.297(16) . ?
Mn8 O6C 2.093(11) . ?
Mn8 O9A 2.134(10) 5_666 ?
Mn8 O8A 2.067(11) 5_666 ?
Mn8 O5C 2.072(11) . ?
Mn8 O8O 2.230(13) . ?
Mn8 O8I 2.302(16) . ?
Mn12 O10C 2.120(10) 5_666 ?
Mn12 O7B 2.110(10) . ?
Mn12 O11C 2.073(11) 5_666 ?
Mn12 O8B 2.064(11) . ?
Mn12 O12O 2.209(15) . ?
Mn12 O12I 2.293(18) . ?
Mn9 O10B 2.103(10) 5_666 ?
Mn9 O7A 2.108(10) . ?
Mn9 O11B 2.091(11) 5_666 ?
Mn9 O8A 2.110(11) . ?
Mn9 O9O 2.243(12) . ?
Mn9 O9I 2.295(16) . ?
Mn11 O6A 2.109(9) . ?
Mn11 O9B 2.089(10) 5_666 ?
Mn11 O5A 2.102(10) . ?
Mn11 O8B 2.110(11) 5_666 ?
Mn11 O11O 2.236(14) . ?
Mn11 O11I 2.358(18) . ?
Mn6 O9C 2.087(11) . ?
Mn6 O6B 2.090(10) 5_666 ?
Mn6 O8C 2.079(12) . ?
Mn6 O5B 2.143(12) 5_666 ?
Mn6 O6O 2.273(17) . ?
Mn6 O6I 2.310(19) . ?
Mn1 O1A 2.168(10) . ?
Mn1 O3B 2.113(12) . ?
Mn1 O2B 2.091(12) . ?
Mn1 O2A 2.058(12) . ?
Mn1 O1O 2.291(18) . ?
Mn1 O1I 2.38(2) . ?
Mn3 O3A 2.146(10) . ?
Mn3 O1C 2.117(11) . ?
Mn3 O2C 2.105(12) . ?
Mn3 O2A 2.084(12) . ?
Mn3 O3O 2.441(19) . ?
Mn3 O3I 2.35(2) . ?
Mn2 O1B 2.107(10) . ?
Mn2 O3C 2.086(11) . ?
Mn2 O2B 2.083(12) . ?
Mn2 O2C 2.100(13) . ?
Mn2 O2O 2.292(18) . ?
Mn2 O2I 2.42(2) . ?
Mn5 O10A 2.087(10) . ?
Mn5 O7C 2.097(10) 5_666 ?
Mn5 O11A 2.072(12) . ?
Mn5 O8C 2.047(12) 5_666 ?
Mn5 O5O 2.276(16) . ?
Mn5 O5I 2.384(18) . ?
Mn4 O12A 2.058(11) . ?
Mn4 O4B 2.089(10) . ?
Mn4 O11A 2.101(11) . ?
Mn4 O5B 2.004(13) . ?
Mn4 O4O 2.324(19) . ?
Mn4 O4I 2.31(2) . ?
O4A C10A 1.365(15) . ?
O12B C26B 1.339(16) . ?
O6A C12A 1.386(16) . ?
O10B C24B 1.375(16) . ?
O6C C12C 1.423(18) . ?
O7A C17A 1.391(16) . ?
O10C C24C 1.356(17) . ?
O9A C19A 1.362(17) . ?
O11B C25B 1.360(17) . ?
O1A C3A 1.362(17) . ?
O8A C18A 1.335(17) . ?
O4C C10C 1.366(17) . ?
O10A C24A 1.376(17) . ?
O7B C17B 1.367(16) . ?
O9B C19B 1.421(16) . ?
O5A C11A 1.354(16) . ?
O12C C26C 1.376(17) . ?
O3A C5A 1.366(17) . ?
O5C C11C 1.326(18) . ?
O12A C26A 1.352(16) . ?
O1C C3C 1.407(19) . ?
O9C C19C 1.407(17) . ?
O4B C10B 1.382(17) . ?
O3B C5B 1.371(17) . ?
O1B C3B 1.377(17) . ?
O7C C17C 1.358(17) . ?
O6B C12B 1.387(17) . ?
O11C C25C 1.382(18) . ?
O8B C18B 1.334(17) . ?
O3C C5C 1.400(19) . ?
O16B C40B 1.459(16) . ?
O14B C34B 1.447(16) . ?
O15A C37A 1.457(17) . ?
O13A C31A 1.436(16) . ?
O2B C4B 1.352(18) . ?
O2C C4C 1.33(2) . ?
O11A C25A 1.313(17) . ?
O2A C4A 1.327(17) . ?
O8C C18C 1.381(19) . ?
O5B C11B 1.321(17) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.369(18) . ?
C1A C6A 1.428(18) . ?
C20A C15A 1.379(18) . ?
C20A C19A 1.437(19) . ?
C20A C21A 1.489(18) . ?
C16B C14B 1.517(18) . ?
C16B C15B 1.412(18) . ?
C16B C17B 1.409(19) . ?
C8A H8A 0.9500 . ?
C8A C13A 1.387(18) . ?
C8A C9A 1.386(18) . ?
C16A C15A 1.418(17) . ?
C16A C17A 1.376(18) . ?
C16A C14A 1.515(19) . ?
C13A C12A 1.387(19) . ?
C13A C14A 1.528(19) . ?
C7A H7A 1.0000 . ?
C7A C29A 1.504(18) . ?
C7A C9A 1.538(19) . ?
C7A C6A 1.502(19) . ?
C27A C22A 1.385(18) . ?
C27A C28A 1.537(19) . ?
C27A C26A 1.396(19) . ?
C26B C25B 1.397(19) . ?
C26B C27B 1.396(19) . ?
C18A C19A 1.40(2) . ?
C18A C17A 1.40(2) . ?
C10A C9A 1.431(18) . ?
C10A C11A 1.383(18) . ?
C2A C28A 1.512(19) . ?
C2A C3A 1.45(2) . ?
C2B C1B 1.352(18) . ?
C2B C28B 1.512(18) . ?
C2B C3B 1.377(19) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.544(18) . ?
C15A H15A 0.9500 . ?
C23A C22A 1.386(19) . ?
C23A C21A 1.530(19) . ?
C23A C24A 1.394(19) . ?
C38B H38A 0.9900 . ?
C38B H38B 0.9900 . ?
C38B C28B 1.544(18) . ?
C38B C39B 1.534(18) . ?
C6A C5A 1.397(19) . ?
C22B H22B 0.9500 . ?
C22B C27B 1.433(18) . ?
C22B C23B 1.371(18) . ?
C1B H1B 0.9500 . ?
C1B C6B 1.417(18) . ?
C25B C24B 1.43(2) . ?
C27B C28B 1.562(19) . ?
C28B H28B 1.0000 . ?
C22A H22A 0.9500 . ?
C28A H28A 1.0000 . ?
C28A C38A 1.528(18) . ?
C23B C24B 1.385(19) . ?
C23B C21B 1.517(19) . ?
C13B C14B 1.504(19) . ?
C13B C8B 1.371(18) . ?
C13B C12B 1.391(19) . ?
C6B C5B 1.46(2) . ?
C6B C7B 1.490(19) . ?
C20B C19B 1.385(19) . ?
C20B C15B 1.381(18) . ?
C20B C21B 1.536(19) . ?
C21A H21A 1.0000 . ?
C21A C35A 1.536(19) . ?
C11A C12A 1.378(19) . ?
C13C C12C 1.40(2) . ?
C13C C8C 1.36(2) . ?
C13C C14C 1.52(2) . ?
C19B C18B 1.377(19) . ?
C15C H15C 0.9500 . ?
C15C C0AA 1.42(2) . ?
C15C C20C 1.43(2) . ?
C14B H14B 1.0000 . ?
C14B C32B 1.538(18) . ?
C9B C8B 1.418(19) . ?
C9B C10B 1.438(19) . ?
C9B C7B 1.481(19) . ?
C3A C4A 1.40(2) . ?
C12C C11C 1.44(2) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.41(2) . ?
C22C C27C 1.398(19) . ?
C8B H8B 0.9500 . ?
C12B C11B 1.45(2) . ?
C14A H14A 1.0000 . ?
C14A C32A 1.526(19) . ?
C23C C24C 1.38(2) . ?
C23C C21C 1.50(2) . ?
C5A C4A 1.44(2) . ?
C10C C11C 1.41(2) . ?
C10C C9C 1.43(2) . ?
C15B H15B 0.9500 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.504(19) . ?
C26C C25C 1.39(2) . ?
C26C C27C 1.39(2) . ?
C3B C4B 1.44(2) . ?
C5B C4B 1.37(2) . ?
C17B C18B 1.41(2) . ?
C0AA C17C 1.41(2) . ?
C0AA C14C 1.54(2) . ?
C10B C11B 1.40(2) . ?
C24C C25C 1.41(2) . ?
C24A C25A 1.45(2) . ?
C32B H32A 0.9900 . ?
C32B H32B 0.9900 . ?
C32B C33B 1.512(18) . ?
C26A C25A 1.43(2) . ?
C20C C19C 1.38(2) . ?
C20C C21C 1.52(2) . ?
C21B H21B 1.0000 . ?
C21B C35B 1.511(19) . ?
C7B H7B 1.0000 . ?
C7B C29B 1.507(18) . ?
C7C H7C 1.0000 . ?
C7C C6C 1.53(2) . ?
C7C C9C 1.54(2) . ?
C7C C29C 1.58(2) . ?
C2C C1C 1.38(2) . ?
C2C C3C 1.35(2) . ?
C2C C28C 1.57(2) . ?
C27C C28C 1.51(2) . ?
C1C H1C 0.9500 . ?
C1C C6C 1.44(2) . ?
C19C C18C 1.39(2) . ?
C17C C18C 1.39(2) . ?
C6C C5C 1.33(2) . ?
C3C C4C 1.41(2) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.522(18) . ?
C28C H28C 1.0000 . ?
C28C C38C 1.51(2) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.48(2) . ?
C9C C8C 1.38(2) . ?
C8C H8C 0.9500 . ?
C21C H21C 1.0000 . ?
C21C C35C 1.467(19) . ?
C40B H40A 0.9900 . ?
C40B H40B 0.9900 . ?
C40B C39B 1.502(19) . ?
C33B H33A 0.9900 . ?
C33B H33B 0.9900 . ?
C33B C34B 1.516(19) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.501(19) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.56(2) . ?
C5C C4C 1.45(2) . ?
O16A C40A 1.34(2) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.51(2) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C14C H14C 1.0000 . ?
C14C C32C 1.53(2) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.50(2) . ?
C39B H39A 0.9900 . ?
C39B H39B 0.9900 . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C32C H32E 0.9900 . ?
C32C H32F 0.9900 . ?
C32C C33C 1.55(3) . ?
C38C H38E 0.9900 . ?
C38C H38F 0.9900 . ?
C38C C39C 1.47(3) . ?
C35C H35E 0.9900 . ?
C35C H35F 0.9900 . ?
C35C C36C 1.61(2) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.63(3) . ?
C29C H29E 0.9900 . ?
C29C H29F 0.9900 . ?
C29C C30C 1.51(2) . ?
C34B H34A 0.9900 . ?
C34B H34B 0.9900 . ?
O13B C31B 1.27(3) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.62(4) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.68(3) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B H36E 0.9900 . ?
C36B H36F 0.9900 . ?
C36B C37B 1.40(3) . ?
C36B C37' 1.35(4) . ?
C1S N1S 1.22(2) . ?
C1S C2S 1.37(3) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
N2S C3S 1.20(2) . ?
C3S C4S 1.38(3) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C36C H36G 0.9900 . ?
C36C H36H 0.9900 . ?
C36C C37C 1.66(4) . ?
C30C H30E 0.9900 . ?
C30C H30F 0.9900 . ?
C30C C31C 1.63(3) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C39C H39E 0.9900 . ?
C39C H39F 0.9900 . ?
C39C C16C 1.71(4) . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
C33C C34C 1.67(6) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B O15B 1.48(3) . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
C31C O13C 1.51(3) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A O14A 1.61(4) . ?
C37C H37E 0.9900 . ?
C37C H37F 0.9900 . ?
C37C O15C 1.71(4) . ?
O14C C34C 1.85(7) . ?
C34C H34E 0.9900 . ?
C34C H34F 0.9900 . ?
C16C H16C 0.9900 . ?
C16C H16D 0.9900 . ?
C16C H16A 0.9900 . ?
C16C H16B 0.9900 . ?
C16C O3 1.49(2) . ?
C16C O7 1.49(2) . ?
O14A O14A 1.80(7) 2 ?
O15' O15' 1.39(5) 2_665 ?
O15' C37' 1.54(3) . ?
C37' H37G 0.9900 . ?
C37' H37H 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
O12B Mn7 O4C 97.4(4) . . ?
O12B Mn7 O15A 93.0(4) . 3_655 ?
O12B Mn7 O7I 96.4(5) . . ?
O11B Mn7 O12B 78.9(4) . . ?
O11B Mn7 O4C 176.1(4) . . ?
O11B Mn7 O15A 85.0(4) . 3_655 ?
O11B Mn7 O7I 89.1(6) . . ?
O4C Mn7 O15A 96.6(4) . 3_655 ?
O4C Mn7 O7I 89.9(5) . . ?
O5C Mn7 O12B 175.6(5) . . ?
O5C Mn7 O11B 104.6(4) . . ?
O5C Mn7 O4C 79.1(4) . . ?
O5C Mn7 O15A 84.8(5) . 3_655 ?
O5C Mn7 O7I 86.3(6) . . ?
O15A Mn7 O7I 167.7(6) 3_655 . ?
O4A Mn10 O12C 96.3(4) . . ?
O4A Mn10 O14B 93.1(4) . 4_465 ?
O4A Mn10 O10I 92.1(6) . . ?
O5A Mn10 O4A 78.9(4) . . ?
O5A Mn10 O12C 174.9(4) . . ?
O5A Mn10 O14B 85.2(5) . 4_465 ?
O5A Mn10 O10I 89.1(7) . . ?
O12C Mn10 O14B 93.3(4) . 4_465 ?
O12C Mn10 O10I 92.9(6) . . ?
O11C Mn10 O4A 174.6(4) . . ?
O11C Mn10 O5A 105.7(4) . . ?
O11C Mn10 O12C 78.9(4) . . ?
O11C Mn10 O14B 84.6(5) . 4_465 ?
O11C Mn10 O10I 90.8(6) . . ?
O14B Mn10 O10I 171.4(6) 4_465 . ?
O6C Mn8 O9A 95.5(4) . 5_666 ?
O6C Mn8 O8O 90.7(4) . . ?
O6C Mn8 O8I 93.5(6) . . ?
O9A Mn8 O8O 90.1(4) 5_666 . ?
O9A Mn8 O8I 92.9(5) 5_666 . ?
O8A Mn8 O6C 175.0(4) 5_666 . ?
O8A Mn8 O9A 79.7(4) 5_666 5_666 ?
O8A Mn8 O5C 104.4(5) 5_666 . ?
O8A Mn8 O8O 90.7(5) 5_666 . ?
O8A Mn8 O8I 85.3(6) 5_666 . ?
O5C Mn8 O6C 80.4(4) . . ?
O5C Mn8 O9A 175.6(5) . 5_666 ?
O5C Mn8 O8O 91.6(5) . . ?
O5C Mn8 O8I 85.8(6) . . ?
O8O Mn8 O8I 174.5(6) . . ?
O10C Mn12 O12O 88.4(4) 5_666 . ?
O10C Mn12 O12I 96.1(6) 5_666 . ?
O7B Mn12 O10C 96.0(4) . 5_666 ?
O7B Mn12 O12O 91.5(5) . . ?
O7B Mn12 O12I 91.6(6) . . ?
O11C Mn12 O10C 79.4(4) 5_666 5_666 ?
O11C Mn12 O7B 175.4(4) 5_666 . ?
O11C Mn12 O12O 88.8(5) 5_666 . ?
O11C Mn12 O12I 88.5(6) 5_666 . ?
O8B Mn12 O10C 175.7(5) . 5_666 ?
O8B Mn12 O7B 80.0(4) . . ?
O8B Mn12 O11C 104.6(4) . 5_666 ?
O8B Mn12 O12O 90.2(6) . . ?
O8B Mn12 O12I 85.6(7) . . ?
O12O Mn12 O12I 174.2(6) . . ?
O10B Mn9 O7A 98.1(4) 5_666 . ?
O10B Mn9 O8A 177.4(4) 5_666 . ?
O10B Mn9 O9O 88.8(4) 5_666 . ?
O10B Mn9 O9I 94.3(6) 5_666 . ?
O7A Mn9 O8A 79.4(4) . . ?
O7A Mn9 O9O 92.7(4) . . ?
O7A Mn9 O9I 91.2(5) . . ?
O11B Mn9 O10B 79.9(4) 5_666 5_666 ?
O11B Mn9 O7A 177.3(4) 5_666 . ?
O11B Mn9 O8A 102.6(4) 5_666 . ?
O11B Mn9 O9O 89.1(5) 5_666 . ?
O11B Mn9 O9I 87.2(6) 5_666 . ?
O8A Mn9 O9O 90.5(5) . . ?
O8A Mn9 O9I 86.6(6) . . ?
O9O Mn9 O9I 174.7(6) . . ?
O6A Mn11 O8B 177.8(4) . 5_666 ?
O6A Mn11 O11O 88.8(4) . . ?
O6A Mn11 O11I 92.8(6) . . ?
O9B Mn11 O6A 97.2(4) 5_666 . ?
O9B Mn11 O5A 176.8(4) 5_666 . ?
O9B Mn11 O8B 80.7(4) 5_666 5_666 ?
O9B Mn11 O11O 91.8(5) 5_666 . ?
O9B Mn11 O11I 91.9(5) 5_666 . ?
O5A Mn11 O6A 79.6(4) . . ?
O5A Mn11 O8B 102.4(4) . 5_666 ?
O5A Mn11 O11O 88.7(5) . . ?
O5A Mn11 O11I 87.7(6) . . ?
O8B Mn11 O11O 90.5(5) 5_666 . ?
O8B Mn11 O11I 88.0(6) 5_666 . ?
O11O Mn11 O11I 175.7(6) . . ?
O9C Mn6 O6B 95.6(4) . 5_666 ?
O9C Mn6 O5B 174.7(6) . 5_666 ?
O9C Mn6 O6O 90.3(6) . . ?
O9C Mn6 O6I 96.0(6) . . ?
O6B Mn6 O5B 80.4(4) 5_666 5_666 ?
O6B Mn6 O6O 88.7(5) 5_666 . ?
O6B Mn6 O6I 92.0(6) 5_666 . ?
O8C Mn6 O9C 80.5(4) . . ?
O8C Mn6 O6B 175.1(5) . 5_666 ?
O8C Mn6 O5B 103.3(5) . 5_666 ?
O8C Mn6 O6O 88.4(6) . . ?
O8C Mn6 O6I 91.4(7) . . ?
O5B Mn6 O6O 86.1(7) 5_666 . ?
O5B Mn6 O6I 87.6(8) 5_666 . ?
O6O Mn6 O6I 173.5(7) . . ?
O1A Mn1 O1O 90.5(5) . . ?
O1A Mn1 O1I 92.3(6) . . ?
O3B Mn1 O1A 94.7(4) . . ?
O3B Mn1 O1O 91.3(5) . . ?
O3B Mn1 O1I 89.7(7) . . ?
O2B Mn1 O1A 173.8(6) . . ?
O2B Mn1 O3B 80.3(4) . . ?
O2B Mn1 O1O 93.2(7) . . ?
O2B Mn1 O1I 84.1(7) . . ?
O2A Mn1 O1A 79.2(4) . . ?
O2A Mn1 O3B 173.6(5) . . ?
O2A Mn1 O2B 105.6(5) . . ?
O2A Mn1 O1O 91.0(7) . . ?
O2A Mn1 O1I 88.3(8) . . ?
O1O Mn1 O1I 176.9(7) . . ?
O3A Mn3 O3O 87.6(5) . . ?
O3A Mn3 O3I 92.5(6) . . ?
O1C Mn3 O3A 95.9(4) . . ?
O1C Mn3 O3O 87.5(5) . . ?
O1C Mn3 O3I 93.7(6) . . ?
O2C Mn3 O3A 174.9(6) . . ?
O2C Mn3 O1C 79.4(5) . . ?
O2C Mn3 O3O 90.2(7) . . ?
O2C Mn3 O3I 89.9(8) . . ?
O2A Mn3 O3A 79.4(4) . . ?
O2A Mn3 O1C 174.6(5) . . ?
O2A Mn3 O2C 105.1(5) . . ?
O2A Mn3 O3O 89.6(7) . . ?
O2A Mn3 O3I 89.2(7) . . ?
O3I Mn3 O3O 178.8(7) . . ?
O1B Mn2 O2O 93.2(6) . . ?
O1B Mn2 O2I 89.7(6) . . ?
O3C Mn2 O1B 98.9(4) . . ?
O3C Mn2 O2C 79.3(5) . . ?
O3C Mn2 O2O 91.1(6) . . ?
O3C Mn2 O2I 90.8(6) . . ?
O2B Mn2 O1B 80.0(4) . . ?
O2B Mn2 O3C 177.6(6) . . ?
O2B Mn2 O2C 101.7(5) . . ?
O2B Mn2 O2O 91.1(7) . . ?
O2B Mn2 O2I 87.0(7) . . ?
O2C Mn2 O1B 177.3(6) . . ?
O2C Mn2 O2O 88.9(8) . . ?
O2C Mn2 O2I 88.3(7) . . ?
O2O Mn2 O2I 176.3(7) . . ?
O10A Mn5 O7C 96.5(4) . 5_666 ?
O10A Mn5 O5O 91.6(5) . . ?
O10A Mn5 O5I 89.4(6) . . ?
O7C Mn5 O5O 92.1(5) 5_666 . ?
O7C Mn5 O5I 91.5(5) 5_666 . ?
O11A Mn5 O10A 81.2(4) . . ?
O11A Mn5 O7C 177.6(5) . 5_666 ?
O11A Mn5 O5O 87.6(6) . . ?
O11A Mn5 O5I 88.8(6) . . ?
O8C Mn5 O10A 177.1(5) 5_666 . ?
O8C Mn5 O7C 80.7(4) 5_666 5_666 ?
O8C Mn5 O11A 101.7(5) 5_666 . ?
O8C Mn5 O5O 87.8(6) 5_666 . ?
O8C Mn5 O5I 91.3(6) 5_666 . ?
O5O Mn5 O5I 176.1(6) . . ?
O12A Mn4 O4B 95.5(4) . . ?
O12A Mn4 O11A 81.2(4) . . ?
O12A Mn4 O4O 89.6(6) . . ?
O12A Mn4 O4I 92.5(7) . . ?
O4B Mn4 O11A 175.5(5) . . ?
O4B Mn4 O4O 92.0(5) . . ?
O4B Mn4 O4I 92.4(6) . . ?
O11A Mn4 O4O 85.0(6) . . ?
O11A Mn4 O4I 90.8(7) . . ?
O5B Mn4 O12A 174.4(6) . . ?
O5B Mn4 O4B 80.9(4) . . ?
O5B Mn4 O11A 102.1(5) . . ?
O5B Mn4 O4O 86.3(7) . . ?
O5B Mn4 O4I 91.9(8) . . ?
O4I Mn4 O4O 174.9(7) . . ?
C10A O4A Mn10 110.6(8) . . ?
C26B O12B Mn7 112.3(9) . . ?
C12A O6A Mn11 111.0(8) . . ?
C24B O10B Mn9 113.1(9) . 5_666 ?
C12C O6C Mn8 113.2(9) . . ?
C17A O7A Mn9 113.2(9) . . ?
C24C O10C Mn12 112.4(9) . 5_666 ?
C19A O9A Mn8 110.0(9) . 5_666 ?
Mn7 O11B Mn9 135.8(5) . 5_666 ?
C25B O11B Mn7 111.6(9) . . ?
C25B O11B Mn9 111.1(10) . 5_666 ?
C3A O1A Mn1 109.3(9) . . ?
Mn8 O8A Mn9 136.5(6) 5_666 . ?
C18A O8A Mn8 112.8(10) . 5_666 ?
C18A O8A Mn9 110.6(10) . . ?
C10C O4C Mn7 111.5(10) . . ?
C24A O10A Mn5 110.6(9) . . ?
C17B O7B Mn12 110.3(9) . . ?
C19B O9B Mn11 111.9(8) . 5_666 ?
Mn11 O5A Mn10 134.6(6) . . ?
C11A O5A Mn10 112.3(9) . . ?
C11A O5A Mn11 110.5(9) . . ?
C26C O12C Mn10 112.0(9) . . ?
C5A O3A Mn3 112.3(9) . . ?
Mn7 O5C Mn8 135.5(6) . . ?
C11C O5C Mn7 112.1(10) . . ?
C11C O5C Mn8 112.2(10) . . ?
C26A O12A Mn4 112.5(9) . . ?
C3C O1C Mn3 112.5(11) . . ?
C19C O9C Mn6 112.2(10) . . ?
C10B O4B Mn4 110.2(9) . . ?
C5B O3B Mn1 109.3(10) . . ?
C3B O1B Mn2 113.0(9) . . ?
C17C O7C Mn5 111.9(10) . 5_666 ?
C12B O6B Mn6 112.6(9) . 5_666 ?
Mn12 O11C Mn10 134.4(6) 5_666 . ?
C25C O11C Mn10 112.8(10) . . ?
C25C O11C Mn12 112.5(9) . 5_666 ?
Mn12 O8B Mn11 137.6(6) . 5_666 ?
C18B O8B Mn12 113.6(10) . . ?
C18B O8B Mn11 108.8(9) . 5_666 ?
C5C O3C Mn2 115.1(10) . . ?
C34B O14B Mn10 122.6(10) . 4_565 ?
C37A O15A Mn7 124.7(9) . 3_645 ?
Mn2 O2B Mn1 137.0(6) . . ?
C4B O2B Mn1 110.5(10) . . ?
C4B O2B Mn2 111.6(10) . . ?
Mn2 O2C Mn3 136.5(7) . . ?
C4C O2C Mn3 111.6(12) . . ?
C4C O2C Mn2 111.5(11) . . ?
Mn5 O11A Mn4 139.2(6) . . ?
C25A O11A Mn5 112.1(10) . . ?
C25A O11A Mn4 108.6(10) . . ?
Mn1 O2A Mn3 133.7(6) . . ?
C4A O2A Mn1 113.7(11) . . ?
C4A O2A Mn3 112.5(11) . . ?
Mn5 O8C Mn6 137.2(6) 5_666 . ?
C18C O8C Mn6 111.7(10) . . ?
C18C O8C Mn5 111.1(10) . 5_666 ?
Mn4 O5B Mn6 136.3(6) . 5_666 ?
C11B O5B Mn6 110.4(11) . 5_666 ?
C11B O5B Mn4 113.3(11) . . ?
C2A C1A H1A 117.5 . . ?
C2A C1A C6A 125.1(14) . . ?
C6A C1A H1A 117.5 . . ?
C15A C20A C19A 115.5(14) . . ?
C15A C20A C21A 124.8(14) . . ?
C19A C20A C21A 119.5(14) . . ?
C15B C16B C14B 120.4(14) . . ?
C17B C16B C14B 121.1(14) . . ?
C17B C16B C15B 118.4(14) . . ?
C13A C8A H8A 118.9 . . ?
C9A C8A H8A 118.9 . . ?
C9A C8A C13A 122.1(13) . . ?
C15A C16A C14A 123.4(13) . . ?
C17A C16A C15A 114.6(14) . . ?
C17A C16A C14A 121.8(14) . . ?
C8A C13A C14A 121.2(13) . . ?
C12A C13A C8A 118.3(14) . . ?
C12A C13A C14A 120.3(13) . . ?
C29A C7A H7A 106.1 . . ?
C29A C7A C9A 111.2(12) . . ?
C9A C7A H7A 106.1 . . ?
C6A C7A H7A 106.1 . . ?
C6A C7A C29A 115.3(12) . . ?
C6A C7A C9A 111.4(12) . . ?
C22A C27A C28A 123.3(15) . . ?
C22A C27A C26A 119.6(15) . . ?
C26A C27A C28A 117.1(14) . . ?
O12B C26B C25B 117.4(15) . . ?
O12B C26B C27B 123.9(14) . . ?
C27B C26B C25B 118.5(16) . . ?
O8A C18A C19A 119.1(16) . . ?
O8A C18A C17A 122.8(15) . . ?
C19A C18A C17A 118.1(16) . . ?
O4A C10A C9A 122.1(13) . . ?
O4A C10A C11A 119.5(13) . . ?
C11A C10A C9A 118.3(14) . . ?
C1A C2A C28A 124.1(14) . . ?
C1A C2A C3A 117.0(15) . . ?
C3A C2A C28A 118.7(14) . . ?
C1B C2B C28B 122.7(14) . . ?
C1B C2B C3B 117.0(14) . . ?
C3B C2B C28B 119.7(14) . . ?
C7A C29A H29A 109.4 . . ?
C7A C29A H29B 109.4 . . ?
C7A C29A C30A 111.0(12) . . ?
H29A C29A H29B 108.0 . . ?
C30A C29A H29A 109.4 . . ?
C30A C29A H29B 109.4 . . ?
C20A C15A C16A 126.2(14) . . ?
C20A C15A H15A 116.9 . . ?
C16A C15A H15A 116.9 . . ?
C8A C9A C7A 122.8(13) . . ?
C8A C9A C10A 118.7(13) . . ?
C10A C9A C7A 118.2(13) . . ?
C22A C23A C21A 123.8(14) . . ?
C22A C23A C24A 118.0(15) . . ?
C24A C23A C21A 118.2(15) . . ?
H38A C38B H38B 108.0 . . ?
C28B C38B H38A 109.3 . . ?
C28B C38B H38B 109.3 . . ?
C39B C38B H38A 109.3 . . ?
C39B C38B H38B 109.3 . . ?
C39B C38B C28B 111.6(12) . . ?
O9A C19A C20A 120.6(14) . . ?
O9A C19A C18A 118.1(14) . . ?
C18A C19A C20A 121.3(15) . . ?
C1A C6A C7A 121.9(13) . . ?
C5A C6A C1A 117.0(15) . . ?
C5A C6A C7A 120.7(14) . . ?
C27B C22B H22B 118.7 . . ?
C23B C22B H22B 118.7 . . ?
C23B C22B C27B 122.6(14) . . ?
C2B C1B H1B 116.3 . . ?
C2B C1B C6B 127.4(16) . . ?
C6B C1B H1B 116.3 . . ?
O11B C25B C26B 119.4(15) . . ?
O11B C25B C24B 120.4(15) . . ?
C26B C25B C24B 120.2(16) . . ?
C26B C27B C22B 119.3(14) . . ?
C26B C27B C28B 118.3(14) . . ?
C22B C27B C28B 121.9(13) . . ?
O7A C17A C18A 113.9(14) . . ?
C16A C17A O7A 121.8(15) . . ?
C16A C17A C18A 124.3(16) . . ?
C2B C28B C38B 114.5(12) . . ?
C2B C28B C27B 112.5(11) . . ?
C2B C28B H28B 105.8 . . ?
C38B C28B C27B 111.6(12) . . ?
C38B C28B H28B 105.8 . . ?
C27B C28B H28B 105.8 . . ?
C27A C22A C23A 123.4(15) . . ?
C27A C22A H22A 118.3 . . ?
C23A C22A H22A 118.3 . . ?
C27A C28A H28A 107.2 . . ?
C2A C28A C27A 110.1(12) . . ?
C2A C28A H28A 107.2 . . ?
C2A C28A C38A 112.2(13) . . ?
C38A C28A C27A 112.6(12) . . ?
C38A C28A H28A 107.2 . . ?
C22B C23B C24B 117.5(15) . . ?
C22B C23B C21B 122.5(14) . . ?
C24B C23B C21B 120.0(14) . . ?
O10B C24B C25B 114.8(14) . . ?
O10B C24B C23B 123.4(15) . . ?
C23B C24B C25B 121.7(15) . . ?
C8B C13B C14B 120.9(14) . . ?
C8B C13B C12B 120.4(15) . . ?
C12B C13B C14B 118.7(14) . . ?
C1B C6B C5B 113.1(15) . . ?
C1B C6B C7B 123.8(15) . . ?
C5B C6B C7B 122.8(14) . . ?
C19B C20B C21B 119.1(14) . . ?
C15B C20B C19B 118.5(14) . . ?
C15B C20B C21B 122.2(14) . . ?
C20A C21A C23A 110.1(11) . . ?
C20A C21A H21A 107.4 . . ?
C20A C21A C35A 112.6(12) . . ?
C23A C21A H21A 107.4 . . ?
C23A C21A C35A 111.7(12) . . ?
C35A C21A H21A 107.4 . . ?
O5A C11A C10A 117.9(14) . . ?
O5A C11A C12A 120.6(14) . . ?
C12A C11A C10A 121.5(14) . . ?
C12C C13C C14C 117.1(16) . . ?
C8C C13C C12C 117.2(17) . . ?
C8C C13C C14C 125.6(17) . . ?
C20B C19B O9B 122.9(14) . . ?
C18B C19B O9B 113.7(14) . . ?
C18B C19B C20B 123.4(15) . . ?
C0AA C15C H15C 119.7 . . ?
C0AA C15C C20C 120.6(16) . . ?
C20C C15C H15C 119.7 . . ?
C16B C14B H14B 105.8 . . ?
C16B C14B C32B 115.3(12) . . ?
C13B C14B C16B 112.1(12) . . ?
C13B C14B H14B 105.8 . . ?
C13B C14B C32B 111.1(12) . . ?
C32B C14B H14B 105.8 . . ?
C8B C9B C10B 117.8(15) . . ?
C8B C9B C7B 121.3(14) . . ?
C10B C9B C7B 120.7(14) . . ?
O1A C3A C2A 121.3(15) . . ?
O1A C3A C4A 118.3(14) . . ?
C4A C3A C2A 120.3(16) . . ?
O6A C12A C13A 122.1(14) . . ?
C11A C12A O6A 117.0(13) . . ?
C11A C12A C13A 120.9(14) . . ?
O6C C12C C11C 112.0(15) . . ?
C13C C12C O6C 124.4(15) . . ?
C13C C12C C11C 123.6(17) . . ?
C23C C22C H22C 118.8 . . ?
C27C C22C H22C 118.8 . . ?
C27C C22C C23C 122.4(15) . . ?
C13B C8B C9B 122.3(15) . . ?
C13B C8B H8B 118.8 . . ?
C9B C8B H8B 118.8 . . ?
O6B C12B C13B 124.7(15) . . ?
O6B C12B C11B 115.5(14) . . ?
C13B C12B C11B 119.8(15) . . ?
C16A C14A C13A 110.9(12) . . ?
C16A C14A H14A 106.2 . . ?
C16A C14A C32A 113.5(13) . . ?
C13A C14A H14A 106.2 . . ?
C32A C14A C13A 113.1(13) . . ?
C32A C14A H14A 106.2 . . ?
C22C C23C C21C 120.9(15) . . ?
C24C C23C C22C 118.2(15) . . ?
C24C C23C C21C 120.9(15) . . ?
O3A C5A C6A 124.6(15) . . ?
O3A C5A C4A 114.9(14) . . ?
C6A C5A C4A 120.5(16) . . ?
O4C C10C C11C 114.7(16) . . ?
O4C C10C C9C 124.3(15) . . ?
C11C C10C C9C 120.9(17) . . ?
C16B C15B H15B 119.4 . . ?
C20B C15B C16B 121.2(15) . . ?
C20B C15B H15B 119.4 . . ?
C21A C35A H35A 109.1 . . ?
C21A C35A H35B 109.1 . . ?
H35A C35A H35B 107.8 . . ?
C36A C35A C21A 112.5(13) . . ?
C36A C35A H35A 109.1 . . ?
C36A C35A H35B 109.1 . . ?
O12C C26C C25C 117.3(15) . . ?
O12C C26C C27C 124.4(15) . . ?
C25C C26C C27C 118.3(16) . . ?
O1B C3B C4B 114.6(14) . . ?
C2B C3B O1B 124.6(14) . . ?
C2B C3B C4B 120.9(15) . . ?
O3B C5B C6B 119.2(15) . . ?
C4B C5B O3B 119.4(16) . . ?
C4B C5B C6B 121.4(15) . . ?
O7B C17B C16B 120.7(14) . . ?
O7B C17B C18B 118.6(14) . . ?
C16B C17B C18B 120.7(15) . . ?
C15C C0AA C14C 122.6(15) . . ?
C17C C0AA C15C 119.6(16) . . ?
C17C C0AA C14C 117.8(16) . . ?
O4B C10B C9B 123.8(14) . . ?
O4B C10B C11B 115.8(14) . . ?
C11B C10B C9B 120.4(16) . . ?
O10C C24C C23C 123.8(15) . . ?
O10C C24C C25C 117.2(15) . . ?
C23C C24C C25C 118.9(16) . . ?
O10A C24A C23A 122.4(14) . . ?
O10A C24A C25A 116.4(14) . . ?
C23A C24A C25A 121.0(16) . . ?
O11C C25C C26C 118.9(15) . . ?
O11C C25C C24C 117.9(15) . . ?
C26C C25C C24C 123.0(17) . . ?
C14B C32B H32A 109.2 . . ?
C14B C32B H32B 109.2 . . ?
H32A C32B H32B 107.9 . . ?
C33B C32B C14B 112.1(12) . . ?
C33B C32B H32A 109.2 . . ?
C33B C32B H32B 109.2 . . ?
O12A C26A C27A 125.2(15) . . ?
O12A C26A C25A 114.8(14) . . ?
C27A C26A C25A 120.0(15) . . ?
C15C C20C C21C 119.1(16) . . ?
C19C C20C C15C 117.8(16) . . ?
C19C C20C C21C 122.9(16) . . ?
C23B C21B C20B 109.0(12) . . ?
C23B C21B H21B 107.3 . . ?
C20B C21B H21B 107.3 . . ?
C35B C21B C23B 113.2(13) . . ?
C35B C21B C20B 112.4(13) . . ?
C35B C21B H21B 107.3 . . ?
C6B C7B H7B 105.0 . . ?
C6B C7B C29B 112.9(12) . . ?
C9B C7B C6B 112.2(12) . . ?
C9B C7B H7B 105.0 . . ?
C9B C7B C29B 115.5(13) . . ?
C29B C7B H7B 105.0 . . ?
C6C C7C H7C 108.3 . . ?
C6C C7C C9C 109.3(13) . . ?
C6C C7C C29C 112.5(15) . . ?
C9C C7C H7C 108.3 . . ?
C9C C7C C29C 110.1(14) . . ?
C29C C7C H7C 108.3 . . ?
C1C C2C C28C 119.8(17) . . ?
C3C C2C C1C 122.0(19) . . ?
C3C C2C C28C 118.0(16) . . ?
O5C C11C C12C 122.0(16) . . ?
O5C C11C C10C 122.4(16) . . ?
C10C C11C C12C 115.5(17) . . ?
C22C C27C C28C 121.0(15) . . ?
C26C C27C C22C 119.2(16) . . ?
C26C C27C C28C 119.7(15) . . ?
C2C C1C H1C 120.7 . . ?
C2C C1C C6C 118.6(17) . . ?
C6C C1C H1C 120.7 . . ?
C20C C19C O9C 122.0(16) . . ?
C20C C19C C18C 122.0(17) . . ?
C18C C19C O9C 116.0(15) . . ?
O8B C18B C19B 124.9(15) . . ?
O8B C18B C17B 117.4(14) . . ?
C19B C18B C17B 117.7(15) . . ?
O7C C17C C0AA 124.3(15) . . ?
O7C C17C C18C 116.4(16) . . ?
C18C C17C C0AA 119.2(17) . . ?
O2B C4B C3B 120.3(15) . . ?
O2B C4B C5B 119.6(15) . . ?
C5B C4B C3B 119.8(16) . . ?
C1C C6C C7C 121.9(16) . . ?
C5C C6C C7C 118.9(17) . . ?
C5C C6C C1C 119.1(17) . . ?
O1C C3C C4C 114.2(17) . . ?
C2C C3C O1C 124.3(18) . . ?
C2C C3C C4C 121.5(18) . . ?
C29A C30A H30A 109.6 . . ?
C29A C30A H30B 109.6 . . ?
H30A C30A H30B 108.1 . . ?
C31A C30A C29A 110.3(12) . . ?
C31A C30A H30A 109.6 . . ?
C31A C30A H30B 109.6 . . ?
C2C C28C H28C 107.1 . . ?
C27C C28C C2C 109.4(14) . . ?
C27C C28C H28C 107.1 . . ?
C27C C28C C38C 114.5(15) . . ?
C38C C28C C2C 111.3(15) . . ?
C38C C28C H28C 107.1 . . ?
C28A C38A H38C 108.7 . . ?
C28A C38A H38D 108.7 . . ?
H38C C38A H38D 107.6 . . ?
C39A C38A C28A 114.0(14) . . ?
C39A C38A H38C 108.7 . . ?
C39A C38A H38D 108.7 . . ?
C10C C9C C7C 116.1(16) . . ?
C8C C9C C10C 118.6(16) . . ?
C8C C9C C7C 125.3(17) . . ?
O11A C25A C24A 119.3(16) . . ?
O11A C25A C26A 122.7(15) . . ?
C26A C25A C24A 117.9(15) . . ?
C13C C8C C9C 124.0(18) . . ?
C13C C8C H8C 118.0 . . ?
C9C C8C H8C 118.0 . . ?
O5B C11B C12B 121.1(15) . . ?
O5B C11B C10B 119.8(16) . . ?
C10B C11B C12B 119.1(15) . . ?
C23C C21C C20C 109.0(13) . . ?
C23C C21C H21C 105.3 . . ?
C20C C21C H21C 105.3 . . ?
C35C C21C C23C 115.9(14) . . ?
C35C C21C C20C 115.0(14) . . ?
C35C C21C H21C 105.3 . . ?
O2A C4A C3A 119.1(16) . . ?
O2A C4A C5A 120.9(15) . . ?
C3A C4A C5A 119.7(15) . . ?
O16B C40B H40A 109.6 . . ?
O16B C40B H40B 109.6 . . ?
O16B C40B C39B 110.3(13) . . ?
H40A C40B H40B 108.1 . . ?
C39B C40B H40A 109.6 . . ?
C39B C40B H40B 109.6 . . ?
C32B C33B H33A 109.6 . . ?
C32B C33B H33B 109.6 . . ?
C32B C33B C34B 110.4(12) . . ?
H33A C33B H33B 108.1 . . ?
C34B C33B H33A 109.6 . . ?
C34B C33B H33B 109.6 . . ?
C35A C36A H36A 109.3 . . ?
C35A C36A H36B 109.3 . . ?
H36A C36A H36B 108.0 . . ?
C37A C36A C35A 111.5(14) . . ?
C37A C36A H36A 109.3 . . ?
C37A C36A H36B 109.3 . . ?
C14A C32A H32C 108.9 . . ?
C14A C32A H32D 108.9 . . ?
C14A C32A C33A 113.5(15) . . ?
H32C C32A H32D 107.7 . . ?
C33A C32A H32C 108.9 . . ?
C33A C32A H32D 108.9 . . ?
O8C C18C C19C 119.5(16) . . ?
O8C C18C C17C 119.7(16) . . ?
C19C C18C C17C 120.8(18) . . ?
O3C C5C C4C 111.2(17) . . ?
C6C C5C O3C 125.6(17) . . ?
C6C C5C C4C 123.0(19) . . ?
C7B C29B H29C 108.7 . . ?
C7B C29B H29D 108.7 . . ?
C7B C29B C30B 114.0(13) . . ?
H29C C29B H29D 107.6 . . ?
C30B C29B H29C 108.7 . . ?
C30B C29B H29D 108.7 . . ?
O13A C31A C30A 112.1(12) . . ?
O13A C31A H31A 109.2 . . ?
O13A C31A H31B 109.2 . . ?
C30A C31A H31A 109.2 . . ?
C30A C31A H31B 109.2 . . ?
H31A C31A H31B 107.9 . . ?
C13C C14C C0AA 109.6(12) . . ?
C13C C14C H14C 107.8 . . ?
C13C C14C C32C 111.0(14) . . ?
C0AA C14C H14C 107.8 . . ?
C32C C14C C0AA 112.7(15) . . ?
C32C C14C H14C 107.8 . . ?
C21B C35B H35C 109.0 . . ?
C21B C35B H35D 109.0 . . ?
H35C C35B H35D 107.8 . . ?
C36B C35B C21B 112.9(15) . . ?
C36B C35B H35C 109.0 . . ?
C36B C35B H35D 109.0 . . ?
C38B C39B H39A 109.9 . . ?
C38B C39B H39B 109.9 . . ?
C40B C39B C38B 108.8(13) . . ?
C40B C39B H39A 109.9 . . ?
C40B C39B H39B 109.9 . . ?
H39A C39B H39B 108.3 . . ?
O2C C4C C3C 122.1(18) . . ?
O2C C4C C5C 122.2(18) . . ?
C3C C4C C5C 115.7(19) . . ?
O15A C37A C36A 112.8(13) . . ?
O15A C37A H37A 109.0 . . ?
O15A C37A H37B 109.0 . . ?
C36A C37A H37A 109.0 . . ?
C36A C37A H37B 109.0 . . ?
H37A C37A H37B 107.8 . . ?
C14C C32C H32E 109.9 . . ?
C14C C32C H32F 109.9 . . ?
C14C C32C C33C 108.8(18) . . ?
H32E C32C H32F 108.3 . . ?
C33C C32C H32E 109.9 . . ?
C33C C32C H32F 109.9 . . ?
C28C C38C H38E 109.1 . . ?
C28C C38C H38F 109.1 . . ?
H38E C38C H38F 107.8 . . ?
C39C C38C C28C 112.6(19) . . ?
C39C C38C H38E 109.1 . . ?
C39C C38C H38F 109.1 . . ?
C21C C35C H35E 108.7 . . ?
C21C C35C H35F 108.7 . . ?
C21C C35C C36C 114.1(15) . . ?
H35E C35C H35F 107.6 . . ?
C36C C35C H35E 108.7 . . ?
C36C C35C H35F 108.7 . . ?
C38A C39A H39C 109.7 . . ?
C38A C39A H39D 109.7 . . ?
C38A C39A C40A 109.7(16) . . ?
H39C C39A H39D 108.2 . . ?
C40A C39A H39C 109.7 . . ?
C40A C39A H39D 109.7 . . ?
C7C C29C H29E 109.4 . . ?
C7C C29C H29F 109.4 . . ?
H29E C29C H29F 108.0 . . ?
C30C C29C C7C 111.0(16) . . ?
C30C C29C H29E 109.4 . . ?
C30C C29C H29F 109.4 . . ?
O14B C34B C33B 110.3(12) . . ?
O14B C34B H34A 109.6 . . ?
O14B C34B H34B 109.6 . . ?
C33B C34B H34A 109.6 . . ?
C33B C34B H34B 109.6 . . ?
H34A C34B H34B 108.1 . . ?
C32A C33A H33C 109.5 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A C34A 110.6(19) . . ?
H33C C33A H33D 108.1 . . ?
C34A C33A H33C 109.5 . . ?
C34A C33A H33D 109.5 . . ?
C29B C30B H30C 110.6 . . ?
C29B C30B H30D 110.6 . . ?
C29B C30B C31B 105.9(17) . . ?
H30C C30B H30D 108.7 . . ?
C31B C30B H30C 110.6 . . ?
C31B C30B H30D 110.6 . . ?
C35B C36B H36C 107.6 . . ?
C35B C36B H36D 107.6 . . ?
C35B C36B H36E 106.4 . . ?
C35B C36B H36F 106.4 . . ?
H36C C36B H36D 107.0 . . ?
H36E C36B H36F 106.5 . . ?
C37B C36B C35B 119(2) . . ?
C37B C36B H36C 107.6 . . ?
C37B C36B H36D 107.6 . . ?
C37' C36B C35B 124(2) . . ?
C37' C36B H36E 106.4 . . ?
C37' C36B H36F 106.4 . . ?
N1S C1S C2S 172(3) . . ?
O16A C40A C39A 106(2) . . ?
O16A C40A H40C 110.5 . . ?
O16A C40A H40D 110.5 . . ?
C39A C40A H40C 110.5 . . ?
C39A C40A H40D 110.5 . . ?
H40C C40A H40D 108.7 . . ?
N2S C3S C4S 172(3) . . ?
O13B C31B C30B 110(2) . . ?
O13B C31B H31C 109.8 . . ?
O13B C31B H31D 109.8 . . ?
C30B C31B H31C 109.8 . . ?
C30B C31B H31D 109.8 . . ?
H31C C31B H31D 108.2 . . ?
C35C C36C H36G 111.4 . . ?
C35C C36C H36H 111.4 . . ?
C35C C36C C37C 102(2) . . ?
H36G C36C H36H 109.3 . . ?
C37C C36C H36G 111.4 . . ?
C37C C36C H36H 111.4 . . ?
C29C C30C H30E 111.1 . . ?
C29C C30C H30F 111.1 . . ?
C29C C30C C31C 103.3(19) . . ?
H30E C30C H30F 109.1 . . ?
C31C C30C H30E 111.1 . . ?
C31C C30C H30F 111.1 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C38C C39C H39E 109.0 . . ?
C38C C39C H39F 109.0 . . ?
C38C C39C C16C 113(2) . . ?
H39E C39C H39F 107.8 . . ?
C16C C39C H39E 109.0 . . ?
C16C C39C H39F 109.0 . . ?
C32C C33C H33E 109.3 . . ?
C32C C33C H33F 109.3 . . ?
C32C C33C C34C 112(3) . . ?
H33E C33C H33F 107.9 . . ?
C34C C33C H33E 109.3 . . ?
C34C C33C H33F 109.3 . . ?
C36B C37B H37C 108.5 . . ?
C36B C37B H37D 108.5 . . ?
C36B C37B O15B 115(2) . . ?
H37C C37B H37D 107.5 . . ?
O15B C37B H37C 108.5 . . ?
O15B C37B H37D 108.5 . . ?
C30C C31C H31E 112.1 . . ?
C30C C31C H31F 112.1 . . ?
H31E C31C H31F 109.7 . . ?
O13C C31C C30C 98(2) . . ?
O13C C31C H31E 112.1 . . ?
O13C C31C H31F 112.1 . . ?
C33A C34A H34C 114.2 . . ?
C33A C34A H34D 114.2 . . ?
H34C C34A H34D 111.4 . . ?
O14A C34A C33A 86(2) . . ?
O14A C34A H34C 114.2 . . ?
O14A C34A H34D 114.2 . . ?
C36C C37C H37E 114.5 . . ?
C36C C37C H37F 114.5 . . ?
C36C C37C O15C 85(2) . . ?
H37E C37C H37F 111.6 . . ?
O15C C37C H37E 114.5 . . ?
O15C C37C H37F 114.5 . . ?
C33C C34C O14C 102(4) . . ?
C33C C34C H34E 111.4 . . ?
C33C C34C H34F 111.4 . . ?
O14C C34C H34E 111.4 . . ?
O14C C34C H34F 111.4 . . ?
H34E C34C H34F 109.3 . . ?
C39C C16C H16C 110.9 . . ?
C39C C16C H16D 110.9 . . ?
C39C C16C H16A 111.5 . . ?
C39C C16C H16B 111.5 . . ?
H16C C16C H16D 108.9 . . ?
H16A C16C H16B 109.3 . . ?
O3 C16C C39C 104(4) . . ?
O3 C16C H16C 110.9 . . ?
O3 C16C H16D 110.9 . . ?
O7 C16C C39C 101(4) . . ?
O7 C16C H16A 111.5 . . ?
O7 C16C H16B 111.5 . . ?
C34A O14A O14A 149(3) . 2 ?
O15' O15' C37' 173(4) 2_665 . ?
C36B C37' O15' 110(3) . . ?
C36B C37' H37G 109.7 . . ?
C36B C37' H37H 109.7 . . ?
O15' C37' H37G 109.7 . . ?
O15' C37' H37H 109.7 . . ?
H37G C37' H37H 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn7 O12B C26B C25B 2.7(17) . . . . ?
Mn7 O12B C26B C27B -172.3(11) . . . . ?
Mn7 O11B C25B C26B -6.6(18) . . . . ?
Mn7 O11B C25B C24B 173.8(12) . . . . ?
Mn7 O4C C10C C11C 2.0(15) . . . . ?
Mn7 O4C C10C C9C -177.0(12) . . . . ?
Mn7 O5C C11C C12C 174.5(12) . . . . ?
Mn7 O5C C11C C10C -3(2) . . . . ?
Mn7 O15A C37A C36A 84.8(15) 3_645 . . . ?
Mn10 O4A C10A C9A 172.7(11) . . . . ?
Mn10 O4A C10A C11A -2.7(17) . . . . ?
Mn10 O5A C11A C10A 9.1(19) . . . . ?
Mn10 O5A C11A C12A -173.6(12) . . . . ?
Mn10 O12C C26C C25C -1.3(18) . . . . ?
Mn10 O12C C26C C27C 178.1(13) . . . . ?
Mn10 O11C C25C C26C -3(2) . . . . ?
Mn10 O11C C25C C24C -178.4(12) . . . . ?
Mn10 O14B C34B C33B -77.7(15) 4_565 . . . ?
Mn8 O6C C12C C13C -176.7(13) . . . . ?
Mn8 O6C C12C C11C 2.5(16) . . . . ?
Mn8 O9A C19A C20A -176.1(10) 5_666 . . . ?
Mn8 O9A C19A C18A 5.9(16) 5_666 . . . ?
Mn8 O8A C18A C19A -0.6(19) 5_666 . . . ?
Mn8 O8A C18A C17A 179.4(13) 5_666 . . . ?
Mn8 O5C C11C C12C -1(2) . . . . ?
Mn8 O5C C11C C10C -178.6(12) . . . . ?
Mn12 O10C C24C C23C 180.0(13) 5_666 . . . ?
Mn12 O10C C24C C25C -3.8(18) 5_666 . . . ?
Mn12 O7B C17B C16B 177.9(12) . . . . ?
Mn12 O7B C17B C18B -2.1(19) . . . . ?
Mn12 O11C C25C C26C -178.0(13) 5_666 . . . ?
Mn12 O11C C25C C24C 7(2) 5_666 . . . ?
Mn12 O8B C18B C19B -178.5(15) . . . . ?
Mn12 O8B C18B C17B 4(2) . . . . ?
Mn9 O10B C24B C25B -7.3(16) 5_666 . . . ?
Mn9 O10B C24B C23B 175.7(11) 5_666 . . . ?
Mn9 O7A C17A C16A -179.7(10) . . . . ?
Mn9 O7A C17A C18A 0.4(16) . . . . ?
Mn9 O11B C25B C26B -174.9(11) 5_666 . . . ?
Mn9 O11B C25B C24B 5.4(18) 5_666 . . . ?
Mn9 O8A C18A C19A 176.7(12) . . . . ?
Mn9 O8A C18A C17A -3(2) . . . . ?
Mn11 O6A C12A C13A -173.8(12) . . . . ?
Mn11 O6A C12A C11A 7.6(17) . . . . ?
Mn11 O9B C19B C20B 178.6(12) 5_666 . . . ?
Mn11 O9B C19B C18B -1.6(17) 5_666 . . . ?
Mn11 O5A C11A C10A 173.6(12) . . . . ?
Mn11 O5A C11A C12A -9(2) . . . . ?
Mn11 O8B C18B C19B 0(2) 5_666 . . . ?
Mn11 O8B C18B C17B -178.0(13) 5_666 . . . ?
Mn6 O9C C19C C20C -177.5(12) . . . . ?
Mn6 O9C C19C C18C 1.8(17) . . . . ?
Mn6 O6B C12B C13B -178.6(13) 5_666 . . . ?
Mn6 O6B C12B C11B -0.7(18) 5_666 . . . ?
Mn6 O8C C18C C19C -1(2) . . . . ?
Mn6 O8C C18C C17C 178.6(12) . . . . ?
Mn6 O5B C11B C12B -3(2) 5_666 . . . ?
Mn6 O5B C11B C10B -178.9(14) 5_666 . . . ?
Mn1 O1A C3A C2A 176.1(12) . . . . ?
Mn1 O1A C3A C4A -1.0(19) . . . . ?
Mn1 O3B C5B C6B -175.1(11) . . . . ?
Mn1 O3B C5B C4B 4.8(19) . . . . ?
Mn1 O2B C4B C3B 177.0(13) . . . . ?
Mn1 O2B C4B C5B -8(2) . . . . ?
Mn1 O2A C4A C3A 6(2) . . . . ?
Mn1 O2A C4A C5A -179.5(13) . . . . ?
Mn3 O3A C5A C6A 179.2(12) . . . . ?
Mn3 O3A C5A C4A -0.1(17) . . . . ?
Mn3 O1C C3C C2C 176.5(15) . . . . ?
Mn3 O1C C3C C4C -2(2) . . . . ?
Mn3 O2C C4C C3C 4(3) . . . . ?
Mn3 O2C C4C C5C -177.3(15) . . . . ?
Mn3 O2A C4A C3A -175.4(13) . . . . ?
Mn3 O2A C4A C5A -1(2) . . . . ?
Mn2 O1B C3B C2B 176.0(12) . . . . ?
Mn2 O1B C3B C4B -4.6(17) . . . . ?
Mn2 O3C C5C C6C -176.4(14) . . . . ?
Mn2 O3C C5C C4C 7.3(19) . . . . ?
Mn2 O2B C4B C3B 6(2) . . . . ?
Mn2 O2B C4B C5B -179.3(13) . . . . ?
Mn2 O2C C4C C3C 177.9(16) . . . . ?
Mn2 O2C C4C C5C -3(3) . . . . ?
Mn5 O10A C24A C23A 178.4(12) . . . . ?
Mn5 O10A C24A C25A -7.2(17) . . . . ?
Mn5 O7C C17C C0AA 177.3(12) 5_666 . . . ?
Mn5 O7C C17C C18C -5.3(17) 5_666 . . . ?
Mn5 O11A C25A C24A 0(2) . . . . ?
Mn5 O11A C25A C26A -175.6(13) . . . . ?
Mn5 O8C C18C C19C -178.8(12) 5_666 . . . ?
Mn5 O8C C18C C17C 1(2) 5_666 . . . ?
Mn4 O12A C26A C27A -177.6(12) . . . . ?
Mn4 O12A C26A C25A 4.1(16) . . . . ?
Mn4 O4B C10B C9B 178.6(12) . . . . ?
Mn4 O4B C10B C11B -0.5(18) . . . . ?
Mn4 O11A C25A C24A 176.9(12) . . . . ?
Mn4 O11A C25A C26A 1(2) . . . . ?
Mn4 O5B C11B C12B 177.2(14) . . . . ?
Mn4 O5B C11B C10B 1(2) . . . . ?
O4A C10A C9A C8A 179.7(13) . . . . ?
O4A C10A C9A C7A 6(2) . . . . ?
O4A C10A C11A O5A -4(2) . . . . ?
O4A C10A C11A C12A 178.4(14) . . . . ?
O12B C26B C25B O11B 3(2) . . . . ?
O12B C26B C25B C24B -177.7(14) . . . . ?
O12B C26B C27B C22B 179.5(13) . . . . ?
O12B C26B C27B C28B -8(2) . . . . ?
O6C C12C C11C O5C -1(2) . . . . ?
O6C C12C C11C C10C 176.8(13) . . . . ?
O10C C24C C25C O11C -2(2) . . . . ?
O10C C24C C25C C26C -177.0(16) . . . . ?
O11B C25B C24B O10B 1(2) . . . . ?
O11B C25B C24B C23B 178.4(13) . . . . ?
O1A C3A C4A O2A -3(3) . . . . ?
O1A C3A C4A C5A -177.8(15) . . . . ?
O8A C18A C19A O9A -4(2) . . . . ?
O8A C18A C19A C20A 178.2(14) . . . . ?
O8A C18A C17A O7A 2(2) . . . . ?
O8A C18A C17A C16A -177.8(14) . . . . ?
O4C C10C C11C O5C 1(2) . . . . ?
O4C C10C C11C C12C -177.0(13) . . . . ?
O4C C10C C9C C7C -1(2) . . . . ?
O4C C10C C9C C8C -179.8(13) . . . . ?
O10A C24A C25A O11A 5(2) . . . . ?
O10A C24A C25A C26A -179.0(14) . . . . ?
O7B C17B C18B O8B -1(3) . . . . ?
O7B C17B C18B C19B -179.0(15) . . . . ?
O9B C19B C18B O8B 1(3) . . . . ?
O9B C19B C18B C17B 179.1(14) . . . . ?
O5A C11A C12A O6A 1(2) . . . . ?
O5A C11A C12A C13A -177.6(15) . . . . ?
O12C C26C C25C O11C 3(2) . . . . ?
O12C C26C C25C C24C 178.0(15) . . . . ?
O12C C26C C27C C22C -176.1(14) . . . . ?
O12C C26C C27C C28C 0(2) . . . . ?
O3A C5A C4A O2A 1(3) . . . . ?
O3A C5A C4A C3A 175.0(15) . . . . ?
O12A C26A C25A O11A -4(2) . . . . ?
O12A C26A C25A C24A -179.5(14) . . . . ?
O1C C3C C4C O2C -1(3) . . . . ?
O1C C3C C4C C5C 179.9(15) . . . . ?
O9C C19C C18C O8C -1(2) . . . . ?
O9C C19C C18C C17C 179.9(14) . . . . ?
O4B C10B C11B O5B 0(3) . . . . ?
O4B C10B C11B C12B -176.6(15) . . . . ?
O3B C5B C4B O2B 2(3) . . . . ?
O3B C5B C4B C3B 177.2(14) . . . . ?
O1B C3B C4B O2B -1(2) . . . . ?
O1B C3B C4B C5B -175.7(15) . . . . ?
O7C C17C C18C O8C 3(2) . . . . ?
O7C C17C C18C C19C -177.3(15) . . . . ?
O6B C12B C11B O5B 2(3) . . . . ?
O6B C12B C11B C10B 178.7(16) . . . . ?
O3C C5C C4C O2C -3(3) . . . . ?
O3C C5C C4C C3C 176.2(16) . . . . ?
O16B C40B C39B C38B 178.1(12) . . . . ?
C1A C2A C28A C27A -86.6(17) . . . . ?
C1A C2A C28A C38A 39.8(19) . . . . ?
C1A C2A C3A O1A 177.6(14) . . . . ?
C1A C2A C3A C4A -5(2) . . . . ?
C1A C6A C5A O3A -175.6(14) . . . . ?
C1A C6A C5A C4A 4(2) . . . . ?
C20A C21A C35A C36A -165.9(13) . . . . ?
C16B C14B C32B C33B 168.9(13) . . . . ?
C16B C17B C18B O8B 179.0(16) . . . . ?
C16B C17B C18B C19B 1(3) . . . . ?
C8A C13A C12A O6A -178.6(13) . . . . ?
C8A C13A C12A C11A 0(2) . . . . ?
C8A C13A C14A C16A 92.7(16) . . . . ?
C8A C13A C14A C32A -36.1(19) . . . . ?
C16A C14A C32A C33A 61.6(18) . . . . ?
C13A C8A C9A C7A 178.0(13) . . . . ?
C13A C8A C9A C10A 5(2) . . . . ?
C13A C14A C32A C33A -171.0(13) . . . . ?
C7A C29A C30A C31A -179.8(13) . . . . ?
C7A C6A C5A O3A -2(2) . . . . ?
C7A C6A C5A C4A 177.4(14) . . . . ?
C27A C28A C38A C39A -63.1(18) . . . . ?
C27A C26A C25A O11A 178.0(16) . . . . ?
C27A C26A C25A C24A 2(2) . . . . ?
C26B C25B C24B O10B -178.4(13) . . . . ?
C26B C25B C24B C23B -1(2) . . . . ?
C26B C27B C28B C2B -82.3(17) . . . . ?
C26B C27B C28B C38B 147.4(13) . . . . ?
C10A C11A C12A O6A 178.2(14) . . . . ?
C10A C11A C12A C13A 0(3) . . . . ?
C2A C1A C6A C7A -177.9(13) . . . . ?
C2A C1A C6A C5A -4(2) . . . . ?
C2A C28A C38A C39A 172.0(13) . . . . ?
C2A C3A C4A O2A 179.3(16) . . . . ?
C2A C3A C4A C5A 5(3) . . . . ?
C2B C1B C6B C5B -6(2) . . . . ?
C2B C1B C6B C7B -179.8(14) . . . . ?
C2B C3B C4B O2B 178.6(17) . . . . ?
C2B C3B C4B C5B 4(3) . . . . ?
C29A C7A C9A C8A 37(2) . . . . ?
C29A C7A C9A C10A -149.7(14) . . . . ?
C29A C7A C6A C1A -41.9(19) . . . . ?
C29A C7A C6A C5A 144.7(14) . . . . ?
C29A C30A C31A O13A -174.4(13) . . . . ?
C15A C20A C19A O9A -176.7(13) . . . . ?
C15A C20A C19A C18A 1(2) . . . . ?
C15A C20A C21A C23A 86.3(17) . . . . ?
C15A C20A C21A C35A -39(2) . . . . ?
C15A C16A C17A O7A 178.3(12) . . . . ?
C15A C16A C17A C18A -2(2) . . . . ?
C15A C16A C14A C13A -88.0(16) . . . . ?
C15A C16A C14A C32A 40.6(19) . . . . ?
C9A C8A C13A C12A -2(2) . . . . ?
C9A C8A C13A C14A -178.3(13) . . . . ?
C9A C7A C29A C30A 172.5(13) . . . . ?
C9A C7A C6A C1A 85.9(16) . . . . ?
C9A C7A C6A C5A -87.4(17) . . . . ?
C9A C10A C11A O5A -179.9(14) . . . . ?
C9A C10A C11A C12A 3(2) . . . . ?
C23A C21A C35A C36A 69.6(17) . . . . ?
C23A C24A C25A O11A 179.4(16) . . . . ?
C23A C24A C25A C26A -5(2) . . . . ?
C19A C20A C15A C16A -1(2) . . . . ?
C19A C20A C21A C23A -89.3(16) . . . . ?
C19A C20A C21A C35A 145.3(14) . . . . ?
C19A C18A C17A O7A -178.0(13) . . . . ?
C19A C18A C17A C16A 2(2) . . . . ?
C6A C1A C2A C28A -179.8(13) . . . . ?
C6A C1A C2A C3A 5(2) . . . . ?
C6A C7A C29A C30A -59.6(18) . . . . ?
C6A C7A C9A C8A -93.2(17) . . . . ?
C6A C7A C9A C10A 80.2(17) . . . . ?
C6A C5A C4A O2A -178.5(17) . . . . ?
C6A C5A C4A C3A -4(3) . . . . ?
C22B C27B C28B C2B 90.2(16) . . . . ?
C22B C27B C28B C38B -40.1(18) . . . . ?
C22B C23B C24B O10B 179.5(12) . . . . ?
C22B C23B C24B C25B 3(2) . . . . ?
C22B C23B C21B C20B -91.6(16) . . . . ?
C22B C23B C21B C35B 34.3(19) . . . . ?
C1B C2B C28B C38B 42.5(19) . . . . ?
C1B C2B C28B C27B -86.3(17) . . . . ?
C1B C2B C3B O1B 173.9(14) . . . . ?
C1B C2B C3B C4B -5(2) . . . . ?
C1B C6B C5B O3B -176.3(13) . . . . ?
C1B C6B C5B C4B 4(2) . . . . ?
C1B C6B C7B C9B 90.0(17) . . . . ?
C1B C6B C7B C29B -42.6(19) . . . . ?
C25B C26B C27B C22B 5(2) . . . . ?
C25B C26B C27B C28B 177.3(13) . . . . ?
C27B C26B C25B O11B 178.0(13) . . . . ?
C27B C26B C25B C24B -2(2) . . . . ?
C27B C22B C23B C24B 0(2) . . . . ?
C27B C22B C23B C21B 179.7(12) . . . . ?
C17A C16A C15A C20A 1(2) . . . . ?
C17A C16A C14A C13A 86.7(16) . . . . ?
C17A C16A C14A C32A -144.8(14) . . . . ?
C17A C18A C19A O9A 176.2(14) . . . . ?
C17A C18A C19A C20A -2(2) . . . . ?
C28B C2B C1B C6B 178.2(13) . . . . ?
C28B C2B C3B O1B 3(2) . . . . ?
C28B C2B C3B C4B -176.8(14) . . . . ?
C28B C38B C39B C40B 179.2(13) . . . . ?
C22A C27A C28A C2A 89.0(17) . . . . ?
C22A C27A C28A C38A -37(2) . . . . ?
C22A C27A C26A O12A -178.1(13) . . . . ?
C22A C27A C26A C25A 0(2) . . . . ?
C22A C23A C21A C20A -92.3(17) . . . . ?
C22A C23A C21A C35A 34(2) . . . . ?
C22A C23A C24A O10A 178.7(14) . . . . ?
C22A C23A C24A C25A 5(2) . . . . ?
C28A C27A C22A C23A -176.5(14) . . . . ?
C28A C27A C26A O12A -1(2) . . . . ?
C28A C27A C26A C25A 176.7(14) . . . . ?
C28A C2A C3A O1A 2(2) . . . . ?
C28A C2A C3A C4A 179.3(15) . . . . ?
C28A C38A C39A C40A -173.4(15) . . . . ?
C23B C22B C27B C26B -3(2) . . . . ?
C23B C22B C27B C28B -175.7(12) . . . . ?
C23B C21B C35B C36B 176.4(13) . . . . ?
C24B C23B C21B C20B 88.6(16) . . . . ?
C24B C23B C21B C35B -145.6(14) . . . . ?
C13B C14B C32B C33B -62.1(17) . . . . ?
C13B C12B C11B O5B -179.6(18) . . . . ?
C13B C12B C11B C10B -3(3) . . . . ?
C6B C5B C4B O2B -177.8(16) . . . . ?
C6B C5B C4B C3B -3(3) . . . . ?
C6B C7B C29B C30B -165.6(14) . . . . ?
C20B C19B C18B O8B -179.0(17) . . . . ?
C20B C19B C18B C17B -1(3) . . . . ?
C20B C21B C35B C36B -59.5(18) . . . . ?
C21A C20A C15A C16A -176.7(12) . . . . ?
C21A C20A C19A O9A -1(2) . . . . ?
C21A C20A C19A C18A 177.1(14) . . . . ?
C21A C23A C22A C27A -179.0(13) . . . . ?
C21A C23A C24A O10A -4(2) . . . . ?
C21A C23A C24A C25A -178.5(14) . . . . ?
C21A C35A C36A C37A -163.3(13) . . . . ?
C11A C10A C9A C8A -5(2) . . . . ?
C11A C10A C9A C7A -178.5(14) . . . . ?
C13C C12C C11C O5C 178.2(16) . . . . ?
C13C C12C C11C C10C -4(2) . . . . ?
C13C C14C C32C C33C -170(2) . . . . ?
C19B C20B C15B C16B -2(2) . . . . ?
C19B C20B C21B C23B -87.9(17) . . . . ?
C19B C20B C21B C35B 145.8(15) . . . . ?
C15C C0AA C17C O7C 177.0(14) . . . . ?
C15C C0AA C17C C18C 0(2) . . . . ?
C15C C0AA C14C C13C -87.7(18) . . . . ?
C15C C0AA C14C C32C 36(2) . . . . ?
C15C C20C C19C O9C -179.4(13) . . . . ?
C15C C20C C19C C18C 1(2) . . . . ?
C15C C20C C21C C23C 92.3(17) . . . . ?
C15C C20C C21C C35C -40(2) . . . . ?
C14B C16B C15B C20B 177.7(13) . . . . ?
C14B C16B C17B O7B 3(2) . . . . ?
C14B C16B C17B C18B -177.1(15) . . . . ?
C14B C13B C8B C9B 179.9(13) . . . . ?
C14B C13B C12B O6B -2(2) . . . . ?
C14B C13B C12B C11B -179.7(14) . . . . ?
C14B C32B C33B C34B 161.8(14) . . . . ?
C9B C10B C11B O5B -179.4(17) . . . . ?
C9B C10B C11B C12B 4(3) . . . . ?
C9B C7B C29B C30B 63.5(18) . . . . ?
C3A C2A C28A C27A 88.6(16) . . . . ?
C3A C2A C28A C38A -145.1(14) . . . . ?
C12A C13A C14A C16A -83.4(17) . . . . ?
C12A C13A C14A C32A 147.8(14) . . . . ?
C12C C13C C8C C9C 1(2) . . . . ?
C12C C13C C14C C0AA -90.4(18) . . . . ?
C12C C13C C14C C32C 144.5(16) . . . . ?
C22C C23C C24C O10C 176.8(14) . . . . ?
C22C C23C C24C C25C 1(2) . . . . ?
C22C C23C C21C C20C -93.0(18) . . . . ?
C22C C23C C21C C35C 39(2) . . . . ?
C22C C27C C28C C2C 87.4(19) . . . . ?
C22C C27C C28C C38C -38(2) . . . . ?
C8B C13B C14B C16B 91.5(16) . . . . ?
C8B C13B C14B C32B -39.2(18) . . . . ?
C8B C13B C12B O6B 180.0(15) . . . . ?
C8B C13B C12B C11B 2(2) . . . . ?
C8B C9B C10B O4B 177.0(14) . . . . ?
C8B C9B C10B C11B -4(2) . . . . ?
C8B C9B C7B C6B -90.4(17) . . . . ?
C8B C9B C7B C29B 41.0(19) . . . . ?
C12B C13B C14B C16B -86.7(17) . . . . ?
C12B C13B C14B C32B 142.7(14) . . . . ?
C12B C13B C8B C9B -2(2) . . . . ?
C14A C16A C15A C20A 176.3(13) . . . . ?
C14A C16A C17A O7A 3(2) . . . . ?
C14A C16A C17A C18A -176.9(14) . . . . ?
C14A C13A C12A O6A -2(2) . . . . ?
C14A C13A C12A C11A 176.1(14) . . . . ?
C14A C32A C33A C34A 59(2) . . . . ?
C23C C22C C27C C26C -3(2) . . . . ?
C23C C22C C27C C28C -179.4(15) . . . . ?
C23C C24C C25C O11C 174.5(15) . . . . ?
C23C C24C C25C C26C -1(3) . . . . ?
C23C C21C C35C C36C 59(2) . . . . ?
C10C C9C C8C C13C -3(2) . . . . ?
C15B C16B C14B C13B -89.8(17) . . . . ?
C15B C16B C14B C32B 39(2) . . . . ?
C15B C16B C17B O7B 178.5(14) . . . . ?
C15B C16B C17B C18B -1(2) . . . . ?
C15B C20B C19B O9B -178.6(13) . . . . ?
C15B C20B C19B C18B 2(2) . . . . ?
C15B C20B C21B C23B 87.5(17) . . . . ?
C15B C20B C21B C35B -39(2) . . . . ?
C35A C36A C37A O15A -167.9(13) . . . . ?
C26C C27C C28C C2C -88.7(18) . . . . ?
C26C C27C C28C C38C 145.6(17) . . . . ?
C3B C2B C1B C6B 7(2) . . . . ?
C3B C2B C28B C38B -146.8(14) . . . . ?
C3B C2B C28B C27B 84.4(17) . . . . ?
C5B C6B C7B C9B -82.9(18) . . . . ?
C5B C6B C7B C29B 144.5(14) . . . . ?
C17B C16B C14B C13B 85.8(18) . . . . ?
C17B C16B C14B C32B -145.7(15) . . . . ?
C17B C16B C15B C20B 2(2) . . . . ?
C0AA C15C C20C C19C -1(2) . . . . ?
C0AA C15C C20C C21C -177.1(13) . . . . ?
C0AA C17C C18C O8C -179.2(15) . . . . ?
C0AA C17C C18C C19C 0(2) . . . . ?
C0AA C14C C32C C33C 66(2) . . . . ?
C10B C9B C8B C13B 3(2) . . . . ?
C10B C9B C7B C6B 83.6(17) . . . . ?
C10B C9B C7B C29B -145.1(14) . . . . ?
C24C C23C C21C C20C 88.3(19) . . . . ?
C24C C23C C21C C35C -140.1(17) . . . . ?
C24A C23A C22A C27A -2(2) . . . . ?
C24A C23A C21A C20A 91.0(16) . . . . ?
C24A C23A C21A C35A -143.1(14) . . . . ?
C25C C26C C27C C22C 3(2) . . . . ?
C25C C26C C27C C28C 179.4(16) . . . . ?
C32B C33B C34B O14B 169.5(13) . . . . ?
C26A C27A C22A C23A 0(2) . . . . ?
C26A C27A C28A C2A -87.5(16) . . . . ?
C26A C27A C28A C38A 146.4(13) . . . . ?
C20C C15C C0AA C17C 1(2) . . . . ?
C20C C15C C0AA C14C 179.2(13) . . . . ?
C20C C19C C18C O8C 178.7(15) . . . . ?
C20C C19C C18C C17C -1(3) . . . . ?
C20C C21C C35C C36C -172.0(16) . . . . ?
C21B C23B C24B O10B -1(2) . . . . ?
C21B C23B C24B C25B -177.5(13) . . . . ?
C21B C20B C19B O9B -3(2) . . . . ?
C21B C20B C19B C18B 177.2(15) . . . . ?
C21B C20B C15B C16B -177.5(14) . . . . ?
C21B C35B C36B C37B -62(2) . . . . ?
C21B C35B C36B C37' -178(3) . . . . ?
C7B C6B C5B O3B -3(2) . . . . ?
C7B C6B C5B C4B 177.4(15) . . . . ?
C7B C9B C8B C13B 176.9(13) . . . . ?
C7B C9B C10B O4B 3(2) . . . . ?
C7B C9B C10B C11B -178.1(15) . . . . ?
C7B C29B C30B C31B 174.4(16) . . . . ?
C7C C6C C5C O3C 2(3) . . . . ?
C7C C6C C5C C4C 177.5(16) . . . . ?
C7C C9C C8C C13C 178.5(15) . . . . ?
C7C C29C C30C C31C -174.6(19) . . . . ?
C2C C1C C6C C7C -178.5(14) . . . . ?
C2C C1C C6C C5C -1(2) . . . . ?
C2C C3C C4C O2C -180(2) . . . . ?
C2C C3C C4C C5C 1(3) . . . . ?
C2C C28C C38C C39C 173.1(19) . . . . ?
C11C C10C C9C C7C 179.9(14) . . . . ?
C11C C10C C9C C8C 1(2) . . . . ?
C27C C22C C23C C24C 1(2) . . . . ?
C27C C22C C23C C21C -177.4(15) . . . . ?
C27C C26C C25C O11C -176.4(15) . . . . ?
C27C C26C C25C C24C -1(3) . . . . ?
C27C C28C C38C C39C -62(2) . . . . ?
C1C C2C C3C O1C 179.0(15) . . . . ?
C1C C2C C3C C4C -2(3) . . . . ?
C1C C2C C28C C27C -91.0(18) . . . . ?
C1C C2C C28C C38C 36(2) . . . . ?
C1C C6C C5C O3C -175.6(15) . . . . ?
C1C C6C C5C C4C 0(3) . . . . ?
C19C C20C C21C C23C -83.2(19) . . . . ?
C19C C20C C21C C35C 144.7(16) . . . . ?
C17C C0AA C14C C13C 90.6(17) . . . . ?
C17C C0AA C14C C32C -145.2(15) . . . . ?
C6C C7C C9C C10C 92.0(18) . . . . ?
C6C C7C C9C C8C -89(2) . . . . ?
C6C C7C C29C C30C -65(2) . . . . ?
C6C C5C C4C O2C -179.0(19) . . . . ?
C6C C5C C4C C3C 0(3) . . . . ?
C3C C2C C1C C6C 2(3) . . . . ?
C3C C2C C28C C27C 85(2) . . . . ?
C3C C2C C28C C38C -147.1(17) . . . . ?
C28C C2C C1C C6C 178.7(14) . . . . ?
C28C C2C C3C O1C 3(3) . . . . ?
C28C C2C C3C C4C -178.7(17) . . . . ?
C28C C38C C39C C16C -174(2) . . . . ?
C38A C39A C40A O16A 176.0(18) . . . . ?
C9C C10C C11C O5C 179.8(15) . . . . ?
C9C C10C C11C C12C 2(2) . . . . ?
C9C C7C C6C C1C 87.4(19) . . . . ?
C9C C7C C6C C5C -89.8(19) . . . . ?
C9C C7C C29C C30C 172.5(17) . . . . ?
C8C C13C C12C O6C -178.3(13) . . . . ?
C8C C13C C12C C11C 3(2) . . . . ?
C8C C13C C14C C0AA 87.0(19) . . . . ?
C8C C13C C14C C32C -38(2) . . . . ?
C21C C23C C24C O10C -5(3) . . . . ?
C21C C23C C24C C25C 179.3(15) . . . . ?
C21C C20C C19C O9C -4(2) . . . . ?
C21C C20C C19C C18C 176.9(15) . . . . ?
C21C C35C C36C C37C -171(2) . . . . ?
C32A C33A C34A O14A 76(3) . . . . ?
C29B C30B C31B O13B -175(2) . . . . ?
C14C C13C C12C O6C -1(2) . . . . ?
C14C C13C C12C C11C -179.8(14) . . . . ?
C14C C13C C8C C9C -176.3(15) . . . . ?
C14C C0AA C17C O7C -1(2) . . . . ?
C14C C0AA C17C C18C -178.7(14) . . . . ?
C14C C32C C33C C34C 174(3) . . . . ?
C35B C36B C37B O15B -49(4) . . . . ?
C35B C36B C37' O15' 56(4) . . . . ?
C39B C38B C28B C2B 62.4(17) . . . . ?
C39B C38B C28B C27B -168.3(12) . . . . ?
C32C C33C C34C O14C -170(3) . . . . ?
C38C C39C C16C O3 -158(4) . . . . ?
C38C C39C C16C O7 -59(4) . . . . ?
C35C C36C C37C O15C -173.8(19) . . . . ?
C29C C7C C6C C1C -35(2) . . . . ?
C29C C7C C6C C5C 147.5(16) . . . . ?
C29C C7C C9C C10C -143.9(15) . . . . ?
C29C C7C C9C C8C 35(2) . . . . ?
C29C C30C C31C O13C 173(2) . . . . ?
C33A C34A O14A O14A 170(8) . . . 2 ?

_olex2_submission_special_instructions 'No special instructions were received'
