# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2032641'
loop_
_audit_author_name
_audit_author_address
'Michael Zdilla'
;Temple University
United States of America
;
_audit_update_record             
;
2020-09-18 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 Mn2 N4 O3 Si2, 0.5(C4 H8 O)'
_chemical_formula_sum            'C26 H40 Mn2 N4 O3.50 Si2'
_chemical_formula_weight         630.68
_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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.028(5)
_cell_length_b                   11.850(4)
_cell_length_c                   20.643(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.358(7)
_cell_angle_gamma                90
_cell_volume                     3181(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3020
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.029
_cell_measurement_theta_min      2.490
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0818 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.8583.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5414
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.566
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX II Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3860
_reflns_number_total             5414
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      1.111
_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)+(0.0899P)²+10.9131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2042
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.850(4)
 0.150(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C3S-C2S = C4S-C2S = C3S-C1S
 1.54 with sigma of 0.005
 C3T-C2T = C4T-C2T = C3T-C1T
 1.54 with sigma of 0.005
 O1S-C4S = O1S-C1S
 1.45 with sigma of 0.005
 O1T-C4T = O1T-C1T
 1.45 with sigma of 0.005
 C4S-C1S
 2.29 with sigma of 0.01
 C4T-C1T
 2.29 with sigma of 0.01
 O1S-C2S = O1S-C3S
 2.44 with sigma of 0.01
 O1T-C2T = O1T-C3T
 2.44 with sigma of 0.01
 C4S-C3S = C1S-C2S
 2.51 with sigma of 0.01
 C4T-C3T = C1T-C2T
 2.51 with sigma of 0.01
4. Rigid bond restraints
 O1S, O1S, C1S, C1S, C2S, C2S, C3S, C3S, C4S, C4S, O1T, O1T, C1T, C1T, C2T,
 C2T, C3T, C3T, C4T, C4T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O1S \\sim O1S \\sim C1S \\sim C1S \\sim C2S \\sim C2S \\sim C3S \\sim C3S \\sim
C4S \\sim C4S \\sim O1T \\sim O1T \\sim C1T \\sim C1T \\sim C2T \\sim C2T \\sim
C3T \\sim C3T \\sim C4T \\sim C4T: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
6. Others
 Sof(O1T)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(C3T)=
 Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=0.5*(1-FVAR(2))
 Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=0.5*FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B), C1S(H1SA,H1SB), C2S(H2SA,H2SB),
 C3S(H3SA,H3SB), C4S(H4SA,H4SB), C1T(H1TA,H1TB), C2T(H2TA,H2TB), C3T(H3TA,H3TB),
  C4T(H4TA,H4TB)
7.b Me refined with riding coordinates:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.42456(8) 0.40212(8) 0.46723(4) 0.0180(3) Uani 1 1 d . . . . .
Mn2 Mn 0.65056(8) 0.46295(8) 0.40509(4) 0.0174(3) Uani 1 1 d . . . . .
Si1 Si 0.73111(15) 0.29780(16) 0.29378(9) 0.0248(5) Uani 1 1 d . . . . .
Si2 Si 0.76750(15) 0.54774(16) 0.27996(9) 0.0221(4) Uani 1 1 d . . . . .
O1 O 0.4954(3) 0.4254(4) 0.3785(2) 0.0227(10) Uani 1 1 d . . . . .
O2 O 0.6457(4) 0.6241(4) 0.4427(2) 0.0232(11) Uani 1 1 d . . . . .
O4 O 0.5834(3) 0.4206(3) 0.5005(2) 0.0180(10) Uani 1 1 d . . . . .
N1 N 0.2927(4) 0.4116(5) 0.3901(3) 0.0222(12) Uani 1 1 d . . . . .
N2 N 0.5931(4) 0.7889(5) 0.5250(3) 0.0222(13) Uani 1 1 d . . . . .
N3 N 0.7775(4) 0.3872(5) 0.4757(3) 0.0233(13) Uani 1 1 d . . . . .
N4 N 0.7339(4) 0.4322(5) 0.3221(2) 0.0219(13) Uani 1 1 d . . . . .
C1 C 0.1928(6) 0.3986(7) 0.3995(4) 0.038(2) Uani 1 1 d . . . . .
H1 H 0.172531 0.386621 0.442382 0.046 Uiso 1 1 calc R . . . .
C2 C 0.1185(6) 0.4017(7) 0.3498(4) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.047981 0.393153 0.358327 0.046 Uiso 1 1 calc R . . . .
C3 C 0.1477(6) 0.4175(7) 0.2871(4) 0.0367(19) Uani 1 1 d . . . . .
H3 H 0.097945 0.419188 0.251604 0.044 Uiso 1 1 calc R . . . .
C4 C 0.2507(6) 0.4306(6) 0.2775(4) 0.0316(17) Uani 1 1 d . . . . .
H4 H 0.272730 0.442079 0.234942 0.038 Uiso 1 1 calc R . . . .
C5 C 0.3217(5) 0.4273(5) 0.3293(3) 0.0236(15) Uani 1 1 d . . . . .
C6 C 0.4375(5) 0.4380(6) 0.3213(3) 0.0243(15) Uani 1 1 d . . . . .
H6A H 0.458498 0.380079 0.290178 0.029 Uiso 1 1 calc R . . . .
H6B H 0.451769 0.512966 0.302774 0.029 Uiso 1 1 calc R . . . .
C7 C 0.5862(6) 0.8651(6) 0.5726(4) 0.0315(17) Uani 1 1 d . . . . .
H7 H 0.562571 0.841188 0.613076 0.038 Uiso 1 1 calc R . . . .
C8 C 0.6124(6) 0.9770(6) 0.5650(4) 0.0363(19) Uani 1 1 d . . . . .
H8 H 0.606701 1.029263 0.599477 0.044 Uiso 1 1 calc R . . . .
C9 C 0.6472(7) 1.0119(7) 0.5057(4) 0.041(2) Uani 1 1 d . . . . .
H9 H 0.665966 1.088295 0.499028 0.049 Uiso 1 1 calc R . . . .
C10 C 0.6538(6) 0.9328(6) 0.4567(4) 0.0353(19) Uani 1 1 d . . . . .
H10 H 0.677399 0.954653 0.415846 0.042 Uiso 1 1 calc R . . . .
C11 C 0.6259(5) 0.8213(6) 0.4675(3) 0.0232(15) Uani 1 1 d . . . . .
C12 C 0.6294(6) 0.7314(6) 0.4158(3) 0.0265(16) Uani 1 1 d . . . . .
H12A H 0.563783 0.731740 0.389119 0.032 Uiso 1 1 calc R . . . .
H12B H 0.685444 0.748983 0.387018 0.032 Uiso 1 1 calc R . . . .
C13 C 0.8779(6) 0.3880(7) 0.4647(4) 0.0362(19) Uani 1 1 d . . . . .
H13 H 0.898904 0.425084 0.426927 0.043 Uiso 1 1 calc R . . . .
C14 C 0.9521(6) 0.3379(8) 0.5053(4) 0.045(2) Uani 1 1 d . . . . .
H14 H 1.022002 0.336955 0.494566 0.055 Uiso 1 1 calc R . . . .
C15 C 0.9221(6) 0.2887(7) 0.5625(4) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.971666 0.255952 0.592446 0.047 Uiso 1 1 calc R . . . .
C16 C 0.8197(5) 0.2885(6) 0.5748(3) 0.0292(17) Uani 1 1 d . . . . .
H16 H 0.797411 0.253813 0.612993 0.035 Uiso 1 1 calc R . . . .
C17 C 0.7483(5) 0.3395(5) 0.5310(3) 0.0203(14) Uani 1 1 d . . . . .
C18 C 0.6357(5) 0.3433(6) 0.5420(3) 0.0201(14) Uani 1 1 d . . . . .
H18A H 0.605754 0.267189 0.534767 0.024 Uiso 1 1 calc R . . . .
H18B H 0.626163 0.364781 0.587603 0.024 Uiso 1 1 calc R . . . .
C19 C 0.6813(7) 0.1987(7) 0.3561(4) 0.044(2) Uani 1 1 d . . . . .
H19A H 0.680189 0.121513 0.338967 0.065 Uiso 1 1 calc R . . . .
H19B H 0.726327 0.201847 0.395796 0.065 Uiso 1 1 calc R . . . .
H19C H 0.611500 0.221060 0.365954 0.065 Uiso 1 1 calc R . . . .
C20 C 0.6443(6) 0.2779(7) 0.2190(4) 0.0349(18) Uani 1 1 d . . . . .
H20A H 0.646291 0.198747 0.205323 0.052 Uiso 1 1 calc R . . . .
H20B H 0.573802 0.298216 0.228412 0.052 Uiso 1 1 calc R . . . .
H20C H 0.667447 0.326202 0.184215 0.052 Uiso 1 1 calc R . . . .
C21 C 0.8609(6) 0.2425(7) 0.2743(4) 0.038(2) Uani 1 1 d . . . . .
H21A H 0.853918 0.164897 0.258307 0.057 Uiso 1 1 calc R . . . .
H21B H 0.889424 0.290057 0.240977 0.057 Uiso 1 1 calc R . . . .
H21C H 0.906919 0.243758 0.313612 0.057 Uiso 1 1 calc R . . . .
C22 C 0.8404(7) 0.5209(7) 0.2054(4) 0.040(2) Uani 1 1 d . . . . .
H22A H 0.855821 0.592979 0.184807 0.060 Uiso 1 1 calc R . . . .
H22B H 0.904689 0.481461 0.217662 0.060 Uiso 1 1 calc R . . . .
H22C H 0.798468 0.474286 0.174815 0.060 Uiso 1 1 calc R . . . .
C23 C 0.8551(6) 0.6409(7) 0.3321(4) 0.0356(18) Uani 1 1 d . . . . .
H23A H 0.873913 0.707343 0.307125 0.053 Uiso 1 1 calc R . . . .
H23B H 0.819689 0.664951 0.370320 0.053 Uiso 1 1 calc R . . . .
H23C H 0.917372 0.598878 0.345928 0.053 Uiso 1 1 calc R . . . .
C24 C 0.6503(6) 0.6293(6) 0.2508(3) 0.0311(17) Uani 1 1 d . . . . .
H24A H 0.671092 0.695783 0.226546 0.047 Uiso 1 1 calc R . . . .
H24B H 0.605854 0.581312 0.222471 0.047 Uiso 1 1 calc R . . . .
H24C H 0.612618 0.653445 0.288122 0.047 Uiso 1 1 calc R . . . .
O1S O 0.8998(18) -0.070(2) 0.4508(13) 0.092(6) Uani 0.253(7) 1 d D U P A -1
C1S C 0.916(2) -0.069(4) 0.5209(13) 0.093(7) Uani 0.253(7) 1 d D U P A -1
H1SA H 0.918954 -0.146785 0.537764 0.112 Uiso 0.253(7) 1 calc R . P A -1
H1SB H 0.858001 -0.029283 0.540284 0.112 Uiso 0.253(7) 1 calc R . P A -1
C2S C 1.042(3) 0.058(4) 0.4765(18) 0.088(6) Uani 0.253(7) 1 d D U P A -1
H2SA H 1.044163 0.140839 0.484533 0.106 Uiso 0.253(7) 1 calc R . P A -1
H2SB H 1.108890 0.034331 0.460738 0.106 Uiso 0.253(7) 1 calc R . P A -1
C3S C 1.018(3) -0.007(4) 0.5392(15) 0.088(6) Uani 0.253(7) 1 d D U P A -1
H3SA H 1.073381 -0.060979 0.551511 0.106 Uiso 0.253(7) 1 calc R . P A -1
H3SB H 1.009819 0.046172 0.575742 0.106 Uiso 0.253(7) 1 calc R . P A -1
C4S C 0.953(3) 0.028(3) 0.4268(14) 0.089(6) Uani 0.253(7) 1 d D U P A -1
H4SA H 0.904485 0.092076 0.421270 0.107 Uiso 0.253(7) 1 calc R . P A -1
H4SB H 0.980097 0.010629 0.384118 0.107 Uiso 0.253(7) 1 calc R . P A -1
O1T O 0.9095(16) -0.019(3) 0.3908(12) 0.084(6) Uani 0.247(7) 1 d D U P A -2
C1T C 0.998(2) -0.092(3) 0.3838(15) 0.094(6) Uani 0.247(7) 1 d D U P A -2
H1TA H 1.033128 -0.071204 0.344339 0.113 Uiso 0.247(7) 1 calc R . P A -2
H1TB H 0.975231 -0.171436 0.379781 0.113 Uiso 0.247(7) 1 calc R . P A -2
C2T C 1.035(3) 0.034(3) 0.4765(15) 0.087(6) Uani 0.247(7) 1 d D U P A -2
H2TA H 1.008488 0.019112 0.519511 0.105 Uiso 0.247(7) 1 calc R . P A -2
H2TB H 1.092270 0.089265 0.481517 0.105 Uiso 0.247(7) 1 calc R . P A -2
C3T C 1.072(2) -0.077(3) 0.4449(18) 0.093(6) Uani 0.247(7) 1 d D U P A -2
H3TA H 1.144012 -0.070358 0.432699 0.112 Uiso 0.247(7) 1 calc R . P A -2
H3TB H 1.066453 -0.141630 0.474908 0.112 Uiso 0.247(7) 1 calc R . P A -2
C4T C 0.949(3) 0.078(2) 0.4279(17) 0.087(6) Uani 0.247(7) 1 d D U P A -2
H4TA H 0.893298 0.112930 0.451592 0.104 Uiso 0.247(7) 1 calc R . P A -2
H4TB H 0.976649 0.134826 0.398589 0.104 Uiso 0.247(7) 1 calc R . P A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.117(5) . ?
Mn1 O2 2.142(4) 3_666 ?
Mn1 O4 2.153(5) . ?
Mn1 O4 2.209(4) 3_666 ?
Mn1 N1 2.276(6) . ?
Mn1 N2 2.282(6) 3_666 ?
Mn2 O1 2.111(5) . ?
Mn2 O2 2.064(4) . ?
Mn2 O4 2.257(4) . ?
Mn2 N3 2.320(6) . ?
Mn2 N4 2.113(5) . ?
Si1 N4 1.696(6) . ?
Si1 C19 1.885(8) . ?
Si1 C20 1.874(8) . ?
Si1 C21 1.878(8) . ?
Si2 N4 1.693(5) . ?
Si2 C22 1.882(7) . ?
Si2 C23 1.880(7) . ?
Si2 C24 1.877(8) . ?
O1 C6 1.371(8) . ?
O2 C12 1.399(8) . ?
O4 C18 1.403(7) . ?
N1 C1 1.336(9) . ?
N1 C5 1.343(8) . ?
N2 C7 1.342(9) . ?
N2 C11 1.342(8) . ?
N3 C13 1.341(9) . ?
N3 C17 1.348(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.368(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(10) . ?
C5 C6 1.533(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.381(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(10) . ?
C11 C12 1.509(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.376(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(9) . ?
C17 C18 1.499(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1S C1S 1.450(5) . ?
O1S C4S 1.451(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C3S 1.548(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.554(5) . ?
C2S C4S 1.549(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O1T C1T 1.453(5) . ?
O1T C4T 1.453(5) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C3T 1.552(5) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.555(5) . ?
C2T C4T 1.552(5) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 179.00(18) . 3_666 ?
O1 Mn1 O4 99.67(17) . 3_666 ?
O1 Mn1 O4 78.63(17) . . ?
O1 Mn1 N1 74.78(18) . . ?
O1 Mn1 N2 103.93(18) . 3_666 ?
O2 Mn1 O4 81.14(16) 3_666 3_666 ?
O2 Mn1 O4 100.93(17) 3_666 . ?
O2 Mn1 N1 105.74(19) 3_666 . ?
O2 Mn1 N2 75.23(17) 3_666 3_666 ?
O4 Mn1 O4 82.44(17) . 3_666 ?
O4 Mn1 N1 96.74(18) 3_666 . ?
O4 Mn1 N1 152.88(19) . . ?
O4 Mn1 N2 156.31(17) 3_666 3_666 ?
O4 Mn1 N2 100.21(18) . 3_666 ?
N1 Mn1 N2 91.3(2) . 3_666 ?
O1 Mn2 O4 76.46(17) . . ?
O1 Mn2 N3 135.90(19) . . ?
O1 Mn2 N4 106.4(2) . . ?
O2 Mn2 O1 104.06(18) . . ?
O2 Mn2 O4 81.69(16) . . ?
O2 Mn2 N3 99.10(19) . . ?
O2 Mn2 N4 119.6(2) . . ?
O4 Mn2 N3 70.38(17) . . ?
N4 Mn2 O4 155.86(19) . . ?
N4 Mn2 N3 93.5(2) . . ?
N4 Si1 C19 110.6(3) . . ?
N4 Si1 C20 113.7(3) . . ?
N4 Si1 C21 113.6(3) . . ?
C20 Si1 C19 105.6(4) . . ?
C20 Si1 C21 106.7(3) . . ?
C21 Si1 C19 106.2(4) . . ?
N4 Si2 C22 116.2(3) . . ?
N4 Si2 C23 110.3(3) . . ?
N4 Si2 C24 110.6(3) . . ?
C23 Si2 C22 104.4(4) . . ?
C24 Si2 C22 105.3(4) . . ?
C24 Si2 C23 109.7(4) . . ?
Mn2 O1 Mn1 105.16(19) . . ?
C6 O1 Mn1 120.8(4) . . ?
C6 O1 Mn2 132.2(4) . . ?
Mn2 O2 Mn1 102.52(19) . 3_666 ?
C12 O2 Mn1 114.5(4) . 3_666 ?
C12 O2 Mn2 134.3(4) . . ?
Mn1 O4 Mn1 97.56(17) . 3_666 ?
Mn1 O4 Mn2 99.15(17) . . ?
Mn1 O4 Mn2 94.53(16) 3_666 . ?
C18 O4 Mn1 123.5(4) . . ?
C18 O4 Mn1 117.8(4) . 3_666 ?
C18 O4 Mn2 118.6(3) . . ?
C1 N1 Mn1 126.5(5) . . ?
C1 N1 C5 118.7(6) . . ?
C5 N1 Mn1 114.7(4) . . ?
C7 N2 Mn1 127.2(5) . 3_666 ?
C11 N2 Mn1 112.6(4) . 3_666 ?
C11 N2 C7 119.6(6) . . ?
C13 N3 Mn2 123.9(5) . . ?
C13 N3 C17 118.2(6) . . ?
C17 N3 Mn2 117.9(4) . . ?
Si1 N4 Mn2 116.1(3) . . ?
Si2 N4 Mn2 115.9(3) . . ?
Si2 N4 Si1 125.7(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(7) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(7) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.3(7) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(7) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 121.2(7) . . ?
N1 C5 C6 116.3(6) . . ?
C4 C5 C6 122.4(6) . . ?
O1 C6 C5 113.2(5) . . ?
O1 C6 H6A 108.9 . . ?
O1 C6 H6B 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 H7 118.8 . . ?
N2 C7 C8 122.3(7) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(7) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(7) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(7) . . ?
C11 C10 H10 120.1 . . ?
N2 C11 C10 120.8(6) . . ?
N2 C11 C12 116.6(6) . . ?
C10 C11 C12 122.6(6) . . ?
O2 C12 C11 111.8(5) . . ?
O2 C12 H12A 109.3 . . ?
O2 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N3 C13 H13 118.3 . . ?
N3 C13 C14 123.5(7) . . ?
C14 C13 H13 118.3 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.3(7) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.7(7) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(7) . . ?
C17 C16 H16 120.1 . . ?
N3 C17 C16 121.3(6) . . ?
N3 C17 C18 116.3(6) . . ?
C16 C17 C18 122.4(6) . . ?
O4 C18 C17 111.8(5) . . ?
O4 C18 H18A 109.3 . . ?
O4 C18 H18B 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1S O1S C4S 106.8(7) . . ?
O1S C1S H1SA 109.9 . . ?
O1S C1S H1SB 109.9 . . ?
O1S C1S C3S 108.7(6) . . ?
H1SA C1S H1SB 108.3 . . ?
C3S C1S H1SA 109.9 . . ?
C3S C1S H1SB 109.9 . . ?
H2SA C2S H2SB 108.9 . . ?
C3S C2S H2SA 110.8 . . ?
C3S C2S H2SB 110.8 . . ?
C4S C2S H2SA 110.8 . . ?
C4S C2S H2SB 110.8 . . ?
C4S C2S C3S 104.8(5) . . ?
C1S C3S C2S 104.2(5) . . ?
C1S C3S H3SA 110.9 . . ?
C1S C3S H3SB 110.9 . . ?
C2S C3S H3SA 110.9 . . ?
C2S C3S H3SB 110.9 . . ?
H3SA C3S H3SB 108.9 . . ?
O1S C4S C2S 108.3(6) . . ?
O1S C4S H4SA 110.0 . . ?
O1S C4S H4SB 110.0 . . ?
C2S C4S H4SA 110.0 . . ?
C2S C4S H4SB 110.0 . . ?
H4SA C4S H4SB 108.4 . . ?
C1T O1T C4T 105.3(7) . . ?
O1T C1T H1TA 110.1 . . ?
O1T C1T H1TB 110.1 . . ?
O1T C1T C3T 108.1(6) . . ?
H1TA C1T H1TB 108.4 . . ?
C3T C1T H1TA 110.1 . . ?
C3T C1T H1TB 110.1 . . ?
H2TA C2T H2TB 109.0 . . ?
C3T C2T H2TA 111.0 . . ?
C3T C2T H2TB 111.0 . . ?
C4T C2T H2TA 111.0 . . ?
C4T C2T H2TB 111.0 . . ?
C4T C2T C3T 103.9(5) . . ?
C1T C3T C2T 104.2(5) . . ?
C1T C3T H3TA 110.9 . . ?
C1T C3T H3TB 110.9 . . ?
C2T C3T H3TA 110.9 . . ?
C2T C3T H3TB 110.9 . . ?
H3TA C3T H3TB 108.9 . . ?
O1T C4T C2T 107.4(7) . . ?
O1T C4T H4TA 110.2 . . ?
O1T C4T H4TB 110.2 . . ?
C2T C4T H4TA 110.2 . . ?
C2T C4T H4TB 110.2 . . ?
H4TA C4T H4TB 108.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.850(4)
2 0.150(4)
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2032642'
loop_
_audit_author_name
_audit_author_address
'Michael Zdilla'
;Temple University
United States of America
;
_audit_update_record             
;
2020-09-18 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H80 Ca Mn3 N8 O7 Si4, C4 H8 O'
_chemical_formula_sum            'C56 H88 Ca Mn3 N8 O8 Si4'
_chemical_formula_weight         1318.60
_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'
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_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                   10.5216(15)
_cell_length_b                   19.661(3)
_cell_length_c                   32.220(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.239(3)
_cell_angle_gamma                90
_cell_volume                     6654.7(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9667
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0630 before and 0.0408 after correction.
The Ratio of minimum to maximum transmission is 0.9222.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            110437
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.971
_diffrn_reflns_theta_min         2.736
_diffrn_ambient_temperature      100.06
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13967
_reflns_number_total             15931
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         15931
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+6.7010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2T-C1T = O1S-C1S = O1T-C1T = C4T-O1T = C4S-O1S = C2S-C3S = C2T-C3T = C3S-C4S
 = C3T-C4T = C2S-C1S
 1.5 with sigma of 0.005
 O1S-C1S = O1S-C4S = O1T-C1T = O1T-C4T
 1.45 with sigma of 0.02
 C2S-C1S = C3S-C2S = C4S-C3S = C2T-C1T = C3T-C2T = C4T-C3T
 1.54 with sigma of 0.02
 O1T-C2T = O1S-C2S = C1T-C4T = C1T-C3T = C1S-C4S = C1S-C3S = O1T-C3T = C2T-C4T
 = C2S-C4S = O1S-C3S
 2.4 with sigma of 0.01
 C1S-C4S
 2.29 with sigma of 0.04
 C1T-C4T
 2.29 with sigma of 0.04
 O1S-C2S
 2.44 with sigma of 0.04
 O1S-C3S
 2.44 with sigma of 0.04
 O1T-C2T
 2.44 with sigma of 0.04
 O1T-C3T
 2.44 with sigma of 0.04
 C1S-C3S
 2.51 with sigma of 0.04
 C4S-C2S
 2.51 with sigma of 0.04
 C1T-C3T
 2.51 with sigma of 0.04
 C2T-C4T
 2.51 with sigma of 0.04
3. Rigid bond restraints
 O1S, C1S, C2S, C3S, C4S, O1T, C1T, C2T, C3T, C4T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1S \\sim C1S \\sim C2S \\sim C3S \\sim C4S \\sim O1T \\sim C1T \\sim C2T \\sim
C3T \\sim C4T: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=1-FVAR(1)
 Sof(O1T)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(C3T)=
 Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C6(H6A,H6B), C12(H12A,H12B), C24(H24B,H24A), C30(H30A,H30B),
 C36(H36A,H36B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
  C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C1T(H1TA,
 H1TB), C2T(H2TA,H2TB), C3T(H3TA,H3TB), C4T(H4TA,H4TB)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34)
6.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C)
;
_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
Mn1 Mn 0.11854(2) 0.60062(2) 0.15783(2) 0.01420(6) Uani 1 1 d . . . . .
Mn2 Mn 0.11300(2) 0.67830(2) 0.06702(2) 0.01493(6) Uani 1 1 d . . . . .
Mn3 Mn 0.07600(2) 0.68227(2) 0.24556(2) 0.01633(6) Uani 1 1 d . . . . .
Ca1 Ca 0.05233(3) 0.77392(2) 0.15391(2) 0.01737(7) Uani 1 1 d . . . . .
Si1 Si 0.24828(5) 0.76139(2) -0.00443(2) 0.01917(10) Uani 1 1 d . . . . .
Si2 Si 0.35059(5) 0.62123(3) 0.01491(2) 0.02038(10) Uani 1 1 d . . . . .
Si3 Si -0.11289(5) 0.72254(3) 0.31679(2) 0.02025(10) Uani 1 1 d . . . . .
Si4 Si -0.06480(5) 0.57501(3) 0.30754(2) 0.02236(10) Uani 1 1 d . . . . .
O1 O 0.18837(11) 0.60749(6) 0.22065(4) 0.0201(2) Uani 1 1 d . . . . .
O2 O 0.06929(12) 0.58506(6) 0.09384(3) 0.0187(2) Uani 1 1 d . . . . .
O3 O 0.19667(10) 0.69142(6) 0.13080(3) 0.0160(2) Uani 1 1 d . . . . .
O4 O -0.01992(10) 0.67009(6) 0.18293(3) 0.0150(2) Uani 1 1 d . . . . .
O5 O -0.02177(11) 0.74901(6) 0.08761(4) 0.0213(2) Uani 1 1 d . . . . .
O6 O 0.12912(12) 0.77720(6) 0.22153(4) 0.0224(3) Uani 1 1 d . . . . .
O7 O 0.00817(15) 0.89681(7) 0.14926(4) 0.0305(3) Uani 1 1 d . . . . .
N1 N 0.30327(15) 0.53810(8) 0.16363(5) 0.0220(3) Uani 1 1 d . . . . .
N2 N -0.01473(13) 0.50883(7) 0.15454(4) 0.0176(3) Uani 1 1 d . . . . .
N3 N 0.27412(16) 0.82497(8) 0.13368(5) 0.0280(4) Uani 1 1 d . . . . .
N4 N -0.18615(14) 0.77899(7) 0.17443(4) 0.0201(3) Uani 1 1 d . . . . .
N5 N -0.05669(15) 0.67217(8) 0.01909(5) 0.0223(3) Uani 1 1 d . . . . .
N6 N 0.23632(15) 0.72174(9) 0.29113(5) 0.0273(3) Uani 1 1 d . . . . .
N7 N 0.25338(14) 0.68810(7) 0.02343(4) 0.0187(3) Uani 1 1 d . . . . .
N8 N -0.04427(14) 0.65637(8) 0.29259(4) 0.0193(3) Uani 1 1 d . . . . .
C0AA C 0.32541(17) 0.70595(10) 0.14042(6) 0.0240(4) Uani 1 1 d . . . . .
H0AA H 0.378813 0.672572 0.126362 0.029 Uiso 1 1 calc R . . . .
H0AB H 0.343609 0.701339 0.170769 0.029 Uiso 1 1 calc R . . . .
C1 C 0.3535(2) 0.50048(11) 0.13390(6) 0.0337(5) Uani 1 1 d . . . . .
H1 H 0.304271 0.493147 0.108661 0.040 Uiso 1 1 calc R . . . .
C2 C 0.4727(3) 0.47208(13) 0.13829(7) 0.0470(6) Uani 1 1 d . . . . .
H2 H 0.504983 0.445287 0.116714 0.056 Uiso 1 1 calc R . . . .
C3 C 0.5450(2) 0.48346(13) 0.17499(8) 0.0451(6) Uani 1 1 d . . . . .
H3 H 0.628536 0.465307 0.178718 0.054 Uiso 1 1 calc R . . . .
C4 C 0.49435(19) 0.52129(11) 0.20587(6) 0.0307(4) Uani 1 1 d . . . . .
H4 H 0.541915 0.529245 0.231350 0.037 Uiso 1 1 calc R . . . .
C5 C 0.37250(17) 0.54771(9) 0.19924(5) 0.0205(3) Uani 1 1 d . . . . .
C6 C 0.31225(17) 0.58946(10) 0.23220(5) 0.0231(4) Uani 1 1 d . . . . .
H6A H 0.313223 0.562997 0.258356 0.028 Uiso 1 1 calc R . . . .
H6B H 0.363255 0.631173 0.237572 0.028 Uiso 1 1 calc R . . . .
C7 C -0.04611(17) 0.46923(9) 0.18630(5) 0.0210(3) Uani 1 1 d . . . . .
H7 H -0.012904 0.480237 0.213498 0.025 Uiso 1 1 calc R . . . .
C8 C -0.12440(18) 0.41327(9) 0.18120(6) 0.0242(4) Uani 1 1 d . . . . .
H8 H -0.144660 0.386278 0.204373 0.029 Uiso 1 1 calc R . . . .
C9 C -0.17304(18) 0.39726(10) 0.14138(6) 0.0252(4) Uani 1 1 d . . . . .
H9 H -0.227190 0.359007 0.136791 0.030 Uiso 1 1 calc R . . . .
C10 C -0.14130(18) 0.43782(9) 0.10872(6) 0.0242(4) Uani 1 1 d . . . . .
H10 H -0.173189 0.427792 0.081228 0.029 Uiso 1 1 calc R . . . .
C11 C -0.06208(16) 0.49365(9) 0.11633(5) 0.0182(3) Uani 1 1 d . . . . .
C12 C -0.02703(18) 0.54058(9) 0.08151(5) 0.0231(4) Uani 1 1 d . . . . .
H12A H 0.000294 0.512967 0.057918 0.028 Uiso 1 1 calc R . . . .
H12B H -0.103141 0.566907 0.071726 0.028 Uiso 1 1 calc R . . . .
C13 C 0.3036(2) 0.88858(11) 0.12348(7) 0.0383(5) Uani 1 1 d . . . . .
H13 H 0.243822 0.923517 0.128333 0.046 Uiso 1 1 calc R . . . .
C14 C 0.4165(2) 0.90651(12) 0.10618(7) 0.0408(6) Uani 1 1 d . . . . .
H14 H 0.433391 0.952530 0.099373 0.049 Uiso 1 1 calc R . . . .
C15 C 0.5030(2) 0.85659(12) 0.09912(6) 0.0372(5) Uani 1 1 d . . . . .
H15 H 0.581178 0.867243 0.087210 0.045 Uiso 1 1 calc R . . . .
C16 C 0.47496(19) 0.79039(12) 0.10959(6) 0.0311(4) Uani 1 1 d . . . . .
H16 H 0.533430 0.754762 0.104904 0.037 Uiso 1 1 calc R . . . .
C18 C 0.35973(17) 0.77659(10) 0.12710(5) 0.0234(4) Uani 1 1 d . . . . .
C19 C -0.25617(18) 0.83390(10) 0.18264(6) 0.0247(4) Uani 1 1 d . . . . .
H19 H -0.225560 0.877232 0.174795 0.030 Uiso 1 1 calc R . . . .
C20 C -0.37044(18) 0.83108(10) 0.20188(6) 0.0282(4) Uani 1 1 d . . . . .
H20 H -0.416612 0.871386 0.207169 0.034 Uiso 1 1 calc R . . . .
C21 C -0.41558(18) 0.76823(11) 0.21319(6) 0.0278(4) Uani 1 1 d . . . . .
H21 H -0.493448 0.764473 0.226565 0.033 Uiso 1 1 calc R . . . .
C22 C -0.34560(17) 0.71075(10) 0.20472(6) 0.0233(4) Uani 1 1 d . . . . .
H22 H -0.375242 0.666918 0.211946 0.028 Uiso 1 1 calc R . . . .
C23 C -0.23088(16) 0.71807(9) 0.18542(5) 0.0183(3) Uani 1 1 d . . . . .
C24 C -0.15044(16) 0.65713(9) 0.17566(6) 0.0200(3) Uani 1 1 d . . . . .
H24B H -0.174867 0.618232 0.193027 0.024 Uiso 1 1 calc R . . . .
H24A H -0.167476 0.644308 0.146158 0.024 Uiso 1 1 calc R . . . .
C25 C -0.0641(2) 0.63441(10) -0.01572(6) 0.0295(4) Uani 1 1 d . . . . .
H25 H -0.000620 0.600879 -0.019312 0.035 Uiso 1 1 calc R . . . .
C26 C -0.1594(2) 0.64209(12) -0.04645(6) 0.0360(5) Uani 1 1 d . . . . .
H26 H -0.162516 0.614005 -0.070480 0.043 Uiso 1 1 calc R . . . .
C27 C -0.2503(2) 0.69149(14) -0.04150(7) 0.0424(6) Uani 1 1 d . . . . .
H27 H -0.315982 0.698920 -0.062468 0.051 Uiso 1 1 calc R . . . .
C28 C -0.2444(2) 0.73000(14) -0.00564(7) 0.0405(5) Uani 1 1 d . . . . .
H28 H -0.306759 0.763897 -0.001472 0.049 Uiso 1 1 calc R . . . .
C29 C -0.14624(17) 0.71870(11) 0.02439(6) 0.0255(4) Uani 1 1 d . . . . .
C30 C -0.13472(19) 0.75917(12) 0.06460(6) 0.0316(4) Uani 1 1 d . . . . .
H30A H -0.143053 0.808157 0.057881 0.038 Uiso 1 1 calc R . . . .
H30B H -0.206164 0.746680 0.081813 0.038 Uiso 1 1 calc R . . . .
C31 C 0.2833(2) 0.69052(13) 0.32601(6) 0.0355(5) Uani 1 1 d . . . . .
H31 H 0.261294 0.644289 0.330263 0.043 Uiso 1 1 calc R . . . .
C32 C 0.3615(2) 0.72225(15) 0.35571(7) 0.0421(6) Uani 1 1 d . . . . .
H32 H 0.394570 0.698425 0.379594 0.051 Uiso 1 1 calc R . . . .
C33 C 0.3899(2) 0.78921(16) 0.34968(7) 0.0494(7) Uani 1 1 d . . . . .
H33 H 0.443122 0.812934 0.369602 0.059 Uiso 1 1 calc R . . . .
C34 C 0.3409(2) 0.82223(14) 0.31449(7) 0.0445(6) Uani 1 1 d . . . . .
H34 H 0.358807 0.869019 0.310307 0.053 Uiso 1 1 calc R . . . .
C35 C 0.26476(18) 0.78620(11) 0.28503(6) 0.0300(4) Uani 1 1 d . . . . .
C36 C 0.21033(19) 0.81909(10) 0.24525(6) 0.0292(4) Uani 1 1 d . . . . .
H36A H 0.163523 0.860733 0.252485 0.035 Uiso 1 1 calc R . . . .
H36B H 0.281512 0.832994 0.228297 0.035 Uiso 1 1 calc R . . . .
C37 C 0.1615(2) 0.83082(10) 0.02183(7) 0.0354(5) Uani 1 1 d . . . . .
H37A H 0.073796 0.816390 0.025698 0.053 Uiso 1 1 calc GR . . . .
H37B H 0.160752 0.871897 0.004588 0.053 Uiso 1 1 calc GR . . . .
H37C H 0.204465 0.840546 0.048959 0.053 Uiso 1 1 calc GR . . . .
C38 C 0.40960(19) 0.79866(11) -0.01327(6) 0.0312(4) Uani 1 1 d . . . . .
H38A H 0.456967 0.804930 0.013531 0.047 Uiso 1 1 calc GR . . . .
H38B H 0.399037 0.842701 -0.027276 0.047 Uiso 1 1 calc GR . . . .
H38C H 0.456664 0.767706 -0.030645 0.047 Uiso 1 1 calc GR . . . .
C39 C 0.1643(2) 0.75331(11) -0.05741(6) 0.0332(4) Uani 1 1 d . . . . .
H39A H 0.206781 0.718592 -0.073497 0.050 Uiso 1 1 calc GR . . . .
H39B H 0.166925 0.797059 -0.071909 0.050 Uiso 1 1 calc GR . . . .
H39C H 0.075504 0.740062 -0.054390 0.050 Uiso 1 1 calc GR . . . .
C40 C 0.41932(19) 0.61938(11) -0.03790(6) 0.0279(4) Uani 1 1 d . . . . .
H40A H 0.351812 0.628659 -0.059362 0.042 Uiso 1 1 calc GR . . . .
H40B H 0.456004 0.574432 -0.042673 0.042 Uiso 1 1 calc GR . . . .
H40C H 0.485848 0.654096 -0.039103 0.042 Uiso 1 1 calc GR . . . .
C41 C 0.2644(2) 0.53797(10) 0.01893(6) 0.0281(4) Uani 1 1 d . . . . .
H41A H 0.218053 0.537367 0.044476 0.042 Uiso 1 1 calc GR . . . .
H41B H 0.326018 0.500577 0.019562 0.042 Uiso 1 1 calc GR . . . .
H41C H 0.204054 0.532567 -0.005155 0.042 Uiso 1 1 calc GR . . . .
C42 C 0.4960(2) 0.61587(12) 0.05160(7) 0.0349(5) Uani 1 1 d . . . . .
H42A H 0.543533 0.658676 0.050810 0.052 Uiso 1 1 calc GR . . . .
H42B H 0.550225 0.578358 0.043181 0.052 Uiso 1 1 calc GR . . . .
H42C H 0.469964 0.607789 0.079907 0.052 Uiso 1 1 calc GR . . . .
C43 C -0.10353(19) 0.80310(10) 0.28620(6) 0.0279(4) Uani 1 1 d . . . . .
H43A H -0.014489 0.812645 0.280893 0.042 Uiso 1 1 calc GR . . . .
H43B H -0.138168 0.840731 0.302006 0.042 Uiso 1 1 calc GR . . . .
H43C H -0.153048 0.798118 0.259692 0.042 Uiso 1 1 calc GR . . . .
C44 C -0.28733(18) 0.70812(11) 0.32442(6) 0.0281(4) Uani 1 1 d . . . . .
H44A H -0.332078 0.699265 0.297457 0.042 Uiso 1 1 calc GR . . . .
H44B H -0.323352 0.748662 0.336992 0.042 Uiso 1 1 calc GR . . . .
H44C H -0.297170 0.668949 0.342770 0.042 Uiso 1 1 calc GR . . . .
C45 C -0.0316(2) 0.74320(12) 0.36888(6) 0.0348(5) Uani 1 1 d . . . . .
H45A H -0.038234 0.704174 0.387550 0.052 Uiso 1 1 calc GR . . . .
H45B H -0.072559 0.782843 0.380820 0.052 Uiso 1 1 calc GR . . . .
H45C H 0.058384 0.753323 0.365350 0.052 Uiso 1 1 calc GR . . . .
C46 C -0.0898(2) 0.56426(13) 0.36489(7) 0.0413(6) Uani 1 1 d . . . . .
H46A H -0.012466 0.578038 0.381127 0.062 Uiso 1 1 calc GR . . . .
H46B H -0.108528 0.516483 0.370683 0.062 Uiso 1 1 calc GR . . . .
H46C H -0.161249 0.592705 0.372566 0.062 Uiso 1 1 calc GR . . . .
C47 C 0.07757(18) 0.52021(10) 0.29852(6) 0.0253(4) Uani 1 1 d . . . . .
H47A H 0.104670 0.527714 0.270274 0.038 Uiso 1 1 calc GR . . . .
H47B H 0.054942 0.472257 0.301897 0.038 Uiso 1 1 calc GR . . . .
H47C H 0.147256 0.532109 0.318673 0.038 Uiso 1 1 calc GR . . . .
C48 C -0.20669(19) 0.53456(10) 0.27927(7) 0.0333(4) Uani 1 1 d . . . . .
H48A H -0.284161 0.558841 0.286066 0.050 Uiso 1 1 calc GR . . . .
H48B H -0.212978 0.486882 0.287778 0.050 Uiso 1 1 calc GR . . . .
H48C H -0.196865 0.536888 0.249239 0.050 Uiso 1 1 calc GR . . . .
C49 C 0.0364(2) 0.94839(10) 0.18043(7) 0.0327(4) Uani 1 1 d . . . . .
H49A H 0.124266 0.943139 0.192661 0.039 Uiso 1 1 calc R . . . .
H49B H -0.023657 0.945475 0.202937 0.039 Uiso 1 1 calc R . . . .
C50 C 0.0215(3) 1.01523(12) 0.15764(9) 0.0509(7) Uani 1 1 d . . . . .
H50A H -0.010195 1.051000 0.176058 0.061 Uiso 1 1 calc R . . . .
H50B H 0.103527 1.030166 0.147112 0.061 Uiso 1 1 calc R . . . .
C51 C -0.0720(4) 1.00097(13) 0.12307(10) 0.0621(8) Uani 1 1 d . . . . .
H51A H -0.059322 1.031568 0.099258 0.074 Uiso 1 1 calc R . . . .
H51B H -0.160022 1.006588 0.131912 0.074 Uiso 1 1 calc R . . . .
C52 C -0.0466(3) 0.92798(11) 0.11175(7) 0.0415(5) Uani 1 1 d . . . . .
H52A H -0.126717 0.904800 0.102381 0.050 Uiso 1 1 calc R . . . .
H52B H 0.013382 0.925560 0.089208 0.050 Uiso 1 1 calc R . . . .
O1S O -0.1913(10) 0.9355(5) -0.0728(2) 0.129(4) Uani 0.380(6) 1 d D U P A 2
C1S C -0.2775(13) 0.8849(5) -0.0554(3) 0.116(4) Uani 0.380(6) 1 d D U P A 2
H1SA H -0.231810 0.841709 -0.049209 0.140 Uiso 0.380(6) 1 calc R . P A 2
H1SB H -0.350637 0.875425 -0.075288 0.140 Uiso 0.380(6) 1 calc R . P A 2
C2S C -0.3222(11) 0.9162(7) -0.0161(4) 0.117(4) Uani 0.380(6) 1 d D U P A 2
H2SA H -0.404294 0.940008 -0.021810 0.140 Uiso 0.380(6) 1 calc R . P A 2
H2SB H -0.333972 0.880714 0.005087 0.140 Uiso 0.380(6) 1 calc R . P A 2
C3S C -0.2216(15) 0.9656(8) -0.0011(3) 0.124(5) Uani 0.380(6) 1 d D U P A 2
H3SA H -0.171240 0.946773 0.023131 0.149 Uiso 0.380(6) 1 calc R . P A 2
H3SB H -0.260523 1.008997 0.007187 0.149 Uiso 0.380(6) 1 calc R . P A 2
C4S C -0.1386(12) 0.9765(7) -0.0369(3) 0.112(4) Uani 0.380(6) 1 d D U P A 2
H4SA H -0.137476 1.025322 -0.044481 0.134 Uiso 0.380(6) 1 calc R . P A 2
H4SB H -0.050272 0.962096 -0.029176 0.134 Uiso 0.380(6) 1 calc R . P A 2
O1T O -0.1418(6) 0.9321(5) -0.0184(2) 0.183(3) Uani 0.620(6) 1 d D U P A 1
C1T C -0.2565(8) 0.9454(6) -0.0463(2) 0.143(4) Uani 0.620(6) 1 d D U P A 1
H1TA H -0.289865 0.902290 -0.058441 0.172 Uiso 0.620(6) 1 calc R . P A 1
H1TB H -0.234647 0.975967 -0.069296 0.172 Uiso 0.620(6) 1 calc R . P A 1
C2T C -0.3545(6) 0.9782(5) -0.0208(2) 0.125(3) Uani 0.620(6) 1 d D U P A 1
H2TA H -0.369079 1.025769 -0.030036 0.150 Uiso 0.620(6) 1 calc R . P A 1
H2TB H -0.436093 0.953243 -0.024418 0.150 Uiso 0.620(6) 1 calc R . P A 1
C3T C -0.3074(7) 0.9769(5) 0.02368(18) 0.142(3) Uani 0.620(6) 1 d D U P A 1
H3TA H -0.304561 1.023433 0.035390 0.171 Uiso 0.620(6) 1 calc R . P A 1
H3TB H -0.363657 0.948554 0.040219 0.171 Uiso 0.620(6) 1 calc R . P A 1
C4T C -0.1784(9) 0.9474(6) 0.0242(2) 0.176(5) Uani 0.620(6) 1 d D U P A 1
H4TA H -0.175868 0.905133 0.040890 0.211 Uiso 0.620(6) 1 calc R . P A 1
H4TB H -0.116697 0.979871 0.037440 0.211 Uiso 0.620(6) 1 calc R . P A 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
Mn1 O1 2.1183(12) . ?
Mn1 O2 2.1197(12) . ?
Mn1 O3 2.1683(12) . ?
Mn1 O4 2.1852(11) . ?
Mn1 N1 2.2984(15) . ?
Mn1 N2 2.2842(15) . ?
Mn2 Ca1 3.4614(6) . ?
Mn2 O2 2.0891(12) . ?
Mn2 O3 2.2046(12) . ?
Mn2 O5 2.1188(12) . ?
Mn2 N5 2.2968(15) . ?
Mn2 N7 2.1039(14) . ?
Mn3 Ca1 3.4564(6) . ?
Mn3 O1 2.0762(12) . ?
Mn3 O4 2.2178(12) . ?
Mn3 O6 2.1083(13) . ?
Mn3 N6 2.3072(16) . ?
Mn3 N8 2.0911(15) . ?
Ca1 O3 2.3707(12) . ?
Ca1 O4 2.3875(12) . ?
Ca1 O5 2.2855(13) . ?
Ca1 O6 2.2813(13) . ?
Ca1 O7 2.4634(14) . ?
Ca1 N3 2.6551(17) . ?
Ca1 N4 2.6326(16) . ?
Si1 N7 1.6970(15) . ?
Si1 C37 1.871(2) . ?
Si1 C38 1.885(2) . ?
Si1 C39 1.884(2) . ?
Si2 N7 1.6976(15) . ?
Si2 C40 1.8863(18) . ?
Si2 C41 1.880(2) . ?
Si2 C42 1.883(2) . ?
Si3 N8 1.6987(15) . ?
Si3 C43 1.871(2) . ?
Si3 C44 1.887(2) . ?
Si3 C45 1.884(2) . ?
Si4 N8 1.6880(16) . ?
Si4 C46 1.893(2) . ?
Si4 C47 1.8811(19) . ?
Si4 C48 1.881(2) . ?
O1 C6 1.381(2) . ?
O2 C12 1.380(2) . ?
O3 C0AA 1.402(2) . ?
O4 C24 1.403(2) . ?
O5 C30 1.379(2) . ?
O6 C36 1.385(2) . ?
O7 C49 1.446(2) . ?
O7 C52 1.446(3) . ?
N1 C1 1.342(2) . ?
N1 C5 1.337(2) . ?
N2 C7 1.342(2) . ?
N2 C11 1.336(2) . ?
N3 C13 1.334(3) . ?
N3 C18 1.335(3) . ?
N4 C19 1.342(2) . ?
N4 C23 1.342(2) . ?
N5 C25 1.344(2) . ?
N5 C29 1.331(3) . ?
N6 C31 1.350(3) . ?
N6 C35 1.319(3) . ?
C0AA C18 1.504(3) . ?
C1 C2 1.373(3) . ?
C2 C3 1.387(4) . ?
C3 C4 1.374(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.510(2) . ?
C7 C8 1.379(3) . ?
C8 C9 1.390(3) . ?
C9 C10 1.376(3) . ?
C10 C11 1.392(2) . ?
C11 C12 1.514(2) . ?
C13 C14 1.387(3) . ?
C14 C15 1.367(4) . ?
C15 C16 1.381(3) . ?
C16 C18 1.393(3) . ?
C19 C20 1.385(3) . ?
C20 C21 1.380(3) . ?
C21 C22 1.384(3) . ?
C22 C23 1.396(2) . ?
C23 C24 1.510(2) . ?
C25 C26 1.377(3) . ?
C26 C27 1.378(4) . ?
C27 C28 1.380(3) . ?
C28 C29 1.393(3) . ?
C29 C30 1.519(3) . ?
C31 C32 1.376(3) . ?
C32 C33 1.366(4) . ?
C33 C34 1.381(4) . ?
C34 C35 1.400(3) . ?
C35 C36 1.519(3) . ?
C49 C50 1.509(3) . ?
C50 C51 1.471(4) . ?
C51 C52 1.508(3) . ?
O1S C1S 1.478(5) . ?
O1S C4S 1.492(5) . ?
C1S C2S 1.508(5) . ?
C2S C3S 1.496(5) . ?
C3S C4S 1.502(5) . ?
O1T C1T 1.488(4) . ?
O1T C4T 1.476(4) . ?
C1T C2T 1.499(4) . ?
C2T C3T 1.492(4) . ?
C3T C4T 1.474(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 172.42(5) . . ?
O1 Mn1 O3 102.26(5) . . ?
O1 Mn1 O4 78.99(4) . . ?
O1 Mn1 N1 73.17(5) . . ?
O1 Mn1 N2 105.88(5) . . ?
O2 Mn1 O3 78.79(4) . . ?
O2 Mn1 O4 108.59(5) . . ?
O2 Mn1 N1 99.26(5) . . ?
O2 Mn1 N2 74.04(5) . . ?
O3 Mn1 O4 84.83(4) . . ?
O3 Mn1 N1 97.75(5) . . ?
O3 Mn1 N2 151.34(5) . . ?
O4 Mn1 N1 151.96(5) . . ?
O4 Mn1 N2 95.20(5) . . ?
N2 Mn1 N1 95.47(5) . . ?
O2 Mn2 Ca1 95.00(3) . . ?
O2 Mn2 O3 78.62(4) . . ?
O2 Mn2 O5 106.23(5) . . ?
O2 Mn2 N5 92.93(5) . . ?
O2 Mn2 N7 122.39(5) . . ?
O3 Mn2 Ca1 42.67(3) . . ?
O3 Mn2 N5 152.52(5) . . ?
O5 Mn2 Ca1 39.93(3) . . ?
O5 Mn2 O3 82.56(5) . . ?
O5 Mn2 N5 74.72(5) . . ?
N5 Mn2 Ca1 113.61(4) . . ?
N7 Mn2 Ca1 131.21(4) . . ?
N7 Mn2 O3 110.68(5) . . ?
N7 Mn2 O5 131.03(5) . . ?
N7 Mn2 N5 95.99(6) . . ?
O1 Mn3 Ca1 93.10(4) . . ?
O1 Mn3 O4 79.14(4) . . ?
O1 Mn3 O6 108.44(5) . . ?
O1 Mn3 N6 94.15(5) . . ?
O1 Mn3 N8 119.26(6) . . ?
O4 Mn3 Ca1 43.26(3) . . ?
O4 Mn3 N6 153.39(5) . . ?
O6 Mn3 Ca1 39.86(3) . . ?
O6 Mn3 O4 82.98(5) . . ?
O6 Mn3 N6 74.71(6) . . ?
N6 Mn3 Ca1 112.52(5) . . ?
N8 Mn3 Ca1 136.77(4) . . ?
N8 Mn3 O4 111.72(5) . . ?
N8 Mn3 O6 131.72(5) . . ?
N8 Mn3 N6 94.10(6) . . ?
O3 Ca1 O4 76.21(4) . . ?
O3 Ca1 O7 140.72(5) . . ?
O3 Ca1 N3 66.05(5) . . ?
O3 Ca1 N4 137.84(4) . . ?
O4 Ca1 O7 143.07(5) . . ?
O4 Ca1 N3 136.31(5) . . ?
O4 Ca1 N4 66.73(4) . . ?
O5 Ca1 O3 75.55(4) . . ?
O5 Ca1 O4 94.78(4) . . ?
O5 Ca1 O7 95.74(5) . . ?
O5 Ca1 N3 96.30(5) . . ?
O5 Ca1 N4 87.89(5) . . ?
O6 Ca1 O3 96.93(4) . . ?
O6 Ca1 O4 75.74(4) . . ?
O6 Ca1 O5 169.24(5) . . ?
O6 Ca1 O7 94.93(5) . . ?
O6 Ca1 N3 87.42(5) . . ?
O6 Ca1 N4 92.89(5) . . ?
O7 Ca1 N3 77.27(5) . . ?
O7 Ca1 N4 78.41(5) . . ?
N4 Ca1 N3 155.61(5) . . ?
N7 Si1 C37 112.46(8) . . ?
N7 Si1 C38 114.08(9) . . ?
N7 Si1 C39 114.00(9) . . ?
C37 Si1 C38 104.56(10) . . ?
C37 Si1 C39 104.80(11) . . ?
C39 Si1 C38 106.03(9) . . ?
N7 Si2 C40 115.21(8) . . ?
N7 Si2 C41 111.46(8) . . ?
N7 Si2 C42 114.67(9) . . ?
C41 Si2 C40 104.87(9) . . ?
C41 Si2 C42 106.63(10) . . ?
C42 Si2 C40 103.06(10) . . ?
N8 Si3 C43 111.73(8) . . ?
N8 Si3 C44 112.73(8) . . ?
N8 Si3 C45 112.99(9) . . ?
C43 Si3 C44 106.04(9) . . ?
C43 Si3 C45 104.59(10) . . ?
C45 Si3 C44 108.20(9) . . ?
N8 Si4 C46 114.30(10) . . ?
N8 Si4 C47 112.51(8) . . ?
N8 Si4 C48 111.92(9) . . ?
C47 Si4 C46 104.04(9) . . ?
C48 Si4 C46 105.99(11) . . ?
C48 Si4 C47 107.47(9) . . ?
Mn3 O1 Mn1 103.90(5) . . ?
C6 O1 Mn1 120.80(10) . . ?
C6 O1 Mn3 128.83(11) . . ?
Mn2 O2 Mn1 103.19(5) . . ?
C12 O2 Mn1 120.44(10) . . ?
C12 O2 Mn2 127.76(11) . . ?
Mn1 O3 Mn2 97.91(4) . . ?
Mn1 O3 Ca1 99.97(5) . . ?
Mn2 O3 Ca1 98.26(5) . . ?
C0AA O3 Mn1 117.55(10) . . ?
C0AA O3 Mn2 124.04(10) . . ?
C0AA O3 Ca1 114.79(10) . . ?
Mn1 O4 Mn3 97.21(4) . . ?
Mn1 O4 Ca1 98.97(4) . . ?
Mn3 O4 Ca1 97.20(4) . . ?
C24 O4 Mn1 119.43(10) . . ?
C24 O4 Mn3 124.21(10) . . ?
C24 O4 Ca1 114.85(10) . . ?
Mn2 O5 Ca1 103.55(5) . . ?
C30 O5 Mn2 119.89(11) . . ?
C30 O5 Ca1 135.19(11) . . ?
Mn3 O6 Ca1 103.82(5) . . ?
C36 O6 Mn3 119.47(12) . . ?
C36 O6 Ca1 135.87(12) . . ?
C49 O7 Ca1 127.95(12) . . ?
C52 O7 Ca1 122.11(12) . . ?
C52 O7 C49 109.86(15) . . ?
C1 N1 Mn1 127.01(13) . . ?
C5 N1 Mn1 114.28(11) . . ?
C5 N1 C1 118.23(17) . . ?
C7 N2 Mn1 126.86(12) . . ?
C11 N2 Mn1 114.55(11) . . ?
C11 N2 C7 118.56(15) . . ?
C13 N3 Ca1 129.38(15) . . ?
C13 N3 C18 117.44(18) . . ?
C18 N3 Ca1 112.32(12) . . ?
C19 N4 Ca1 128.43(12) . . ?
C23 N4 Ca1 112.71(11) . . ?
C23 N4 C19 117.49(15) . . ?
C25 N5 Mn2 126.61(14) . . ?
C29 N5 Mn2 113.99(12) . . ?
C29 N5 C25 118.60(17) . . ?
C31 N6 Mn3 126.66(15) . . ?
C35 N6 Mn3 113.10(13) . . ?
C35 N6 C31 119.03(18) . . ?
Si1 N7 Mn2 115.37(8) . . ?
Si1 N7 Si2 125.00(8) . . ?
Si2 N7 Mn2 119.29(8) . . ?
Si3 N8 Mn3 115.87(8) . . ?
Si4 N8 Mn3 122.00(8) . . ?
Si4 N8 Si3 122.02(9) . . ?
O3 C0AA C18 111.71(15) . . ?
N1 C1 C2 123.0(2) . . ?
C1 C2 C3 118.4(2) . . ?
C4 C3 C2 119.2(2) . . ?
C3 C4 C5 118.9(2) . . ?
N1 C5 C4 122.17(17) . . ?
N1 C5 C6 116.76(15) . . ?
C4 C5 C6 121.06(17) . . ?
O1 C6 C5 112.18(14) . . ?
N2 C7 C8 122.92(16) . . ?
C7 C8 C9 118.48(17) . . ?
C10 C9 C8 118.80(17) . . ?
C9 C10 C11 119.42(17) . . ?
N2 C11 C10 121.82(16) . . ?
N2 C11 C12 116.93(14) . . ?
C10 C11 C12 121.25(15) . . ?
O2 C12 C11 112.25(14) . . ?
N3 C13 C14 123.6(2) . . ?
C15 C14 C13 118.6(2) . . ?
C14 C15 C16 118.86(19) . . ?
C15 C16 C18 119.1(2) . . ?
N3 C18 C0AA 115.97(16) . . ?
N3 C18 C16 122.41(18) . . ?
C16 C18 C0AA 121.62(19) . . ?
N4 C19 C20 123.80(18) . . ?
C21 C20 C19 118.33(17) . . ?
C20 C21 C22 118.96(17) . . ?
C21 C22 C23 119.11(18) . . ?
N4 C23 C22 122.32(16) . . ?
N4 C23 C24 116.37(15) . . ?
C22 C23 C24 121.31(16) . . ?
O4 C24 C23 112.07(14) . . ?
N5 C25 C26 123.0(2) . . ?
C25 C26 C27 118.4(2) . . ?
C26 C27 C28 119.0(2) . . ?
C27 C28 C29 119.4(2) . . ?
N5 C29 C28 121.54(19) . . ?
N5 C29 C30 116.51(16) . . ?
C28 C29 C30 121.95(19) . . ?
O5 C30 C29 114.03(16) . . ?
N6 C31 C32 123.3(2) . . ?
C33 C32 C31 117.7(2) . . ?
C32 C33 C34 119.7(2) . . ?
C33 C34 C35 119.4(2) . . ?
N6 C35 C34 120.8(2) . . ?
N6 C35 C36 117.18(17) . . ?
C34 C35 C36 122.1(2) . . ?
O6 C36 C35 113.81(17) . . ?
O7 C49 C50 105.14(18) . . ?
C51 C50 C49 104.4(2) . . ?
C50 C51 C52 104.1(2) . . ?
O7 C52 C51 105.60(19) . . ?
C1S O1S C4S 106.2(4) . . ?
O1S C1S C2S 105.7(5) . . ?
C3S C2S C1S 106.8(5) . . ?
C2S C3S C4S 106.0(4) . . ?
O1S C4S C3S 108.2(4) . . ?
C4T O1T C1T 106.3(4) . . ?
O1T C1T C2T 107.7(4) . . ?
C3T C2T C1T 108.5(4) . . ?
C4T C3T C2T 105.9(4) . . ?
C3T C4T O1T 111.0(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2032645'
loop_
_audit_author_name
_audit_author_address
'Michael Zdilla'
;Temple University
United States of America
;
_audit_update_record             
;
2020-09-18 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H96 Ca4 Mn3 N12 O15, 2(C18 H54 Mn N3 Si6), 2(C4 H8 O)'
_chemical_formula_sum            'C128 H220 Ca4 Mn5 N18 O17 Si12'
_chemical_formula_weight         3055.31
_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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.429(2)
_cell_length_b                   22.050(2)
_cell_length_c                   23.108(3)
_cell_angle_alpha                87.300(2)
_cell_angle_beta                 66.466(2)
_cell_angle_gamma                71.707(2)
_cell_volume                     8582.9(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0566 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.9038.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3246
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            109187
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        24.828
_diffrn_reflns_theta_max         24.828
_diffrn_reflns_theta_min         0.977
_diffrn_ambient_temperature      99.91
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14402
_reflns_number_total             28380
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         3.250
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.355
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2007
_refine_ls_number_reflns         28380
_refine_ls_number_restraints     1528
_refine_ls_R_factor_all          0.2008
_refine_ls_R_factor_gt           0.1322
_refine_ls_restrained_S_all      1.382
_refine_ls_shift/su_max          0.581
_refine_ls_shift/su_mean         0.039
_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          0.3734
_refine_ls_wR_factor_ref         0.4088
_refine_special_details          
;Due to extensive disorder, the model was refined with a large
number of restraints on the main molecule and solvate. Further,
SQUEEZE was also applied to remove 5 disordered THF per cell.
Due to extensive parameter coorelation, DAMP refinement was 
unavoidable. The final refinement cycle was performed with DAMP
removed.,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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C203-Si9
 1.86 with sigma of 0.02
 Si8-C194
 1.86 with sigma of 0.02
 N10-C1A = N10-C101 = N10-C5A = N10-C105
 1.33 with sigma of 0.02
 C105-C104 = C5A-C4A = C104-C103 = C4A-C3A = C103-C102 = C3A-C2A = C102-C101 =
 C2A-C1A
 1.39 with sigma of 0.02
 C5A-C106 = C106-C105
 1.5 with sigma of 0.02
 C11A-C12A = C112-C111 = C13A-C12A = C113-C112 = C14A-C13A = C114-C113 = C15A-
 C14A = C115-C114
 1.39 with sigma of 0.02
 C116-C15A = C116-C115
 1.5 with sigma of 0.02
 N11-C11A = N11-C111 = N11-C15A = N11-C115
 1.33 with sigma of 0.02
 C12A-C11A = C112-C111 = C13A-C12A = C113-C112 = C14A-C13A = C114-C113 = C15A-
 C14A = C115-C114
 1.39 with sigma of 0.02
 C15A-C116 = C116-C115
 1.5 with sigma of 0.02
 C141-C42A = C142-C141 = C42A-C43A = C143-C142 = C144-C143 = C144-C43A
 1.55 with sigma of 0.02
 Mn5-N19
 2.05 with sigma of 0.02
 Si7-N19 = Si7A-N19 = Si8-N19 = Si8A-N19
 1.68 with sigma of 0.02
 Si7A-C4 = Si7-C192 = Si7A-C5 = Si7-C193 = Si7A-C3 = Si7-C191 = Si8A-C2 = Si8-
 C195 = Si8A-C1 = Si8A-C196 = Si8-C194 = Si8-C196
 1.86 with sigma of 0.02
 Mn5-N20
 2.05 with sigma of 0.02
 Si9A-N20 = Si9-N20 = Si-N20 = Si10-N20
 1.68 with sigma of 0.02
 Si9A-C6 = Si9-C203 = Si9A-C7 = Si9-C201 = Si9A-C8 = Si9-C202 = Si-C9 = Si10-
 C204 = Si-C10 = Si10-C205 = Si10-C206 = Si-C206
 1.86 with sigma of 0.02
 Mn5-N21
 2.05 with sigma of 0.02
 Si12-N21 = Si11-N21
 1.68 with sigma of 0.02
 Si12-C216 = Si12-C215 = Si12-C214
 1.68 with sigma of 0.02
 Mn4-N17
 2.05 with sigma of 0.02
 Si4A-N17 = Si4-N17 = Si3-N17
 1.68 with sigma of 0.001
 Si4A-C72A = Si4A-C71A = Si4-C171 = Si4-C172 = Si4-C173 = Si3-C175 = Si3-C176 =
  Si3-C174
 1.86 with sigma of 0.001
 C81A-Si5 = Si5-C182 = Si5-C82A = Si5-C183 = Si5-C83A = Si5-C181
 1.86 with sigma of 0.02
 Si5-C81A
 1.86 with sigma of 0.001
 O2T-C5T = O2S-C5S = O2T-C8T = O2S-C8S
 1.45 with sigma of 0.02
 C6T-C5T = C6S-C5S = C7T-C6T = C7S-C6S = C8T-C7T = C8S-C7S
 1.54 with sigma of 0.02
 C105-C101
 2.3 with sigma of 0.04
 C105-C103
 2.41 with sigma of 0.04
 C104-C102
 2.41 with sigma of 0.04
 C103-C101
 2.41 with sigma of 0.04
 C111-C115
 2.3 with sigma of 0.04
 C111-C113
 2.41 with sigma of 0.04
 C112-C114
 2.41 with sigma of 0.04
 C113-C115
 2.41 with sigma of 0.04
 C195-C194
 3.04 with sigma of 0.04
 Si7-Si8
 2.9 with sigma of 0.04
 C191-C192
 3.1 with sigma of 0.04
 C192-C193
 3.1 with sigma of 0.04
 C193-C191
 3.1 with sigma of 0.04
 C194-C195
 3.1 with sigma of 0.04
 Si9-Si10
 2.9 with sigma of 0.04
 C203-C201
 3.1 with sigma of 0.04
 C201-C202
 3.1 with sigma of 0.04
 C202-C203
 3.1 with sigma of 0.04
 C204-C205
 3.1 with sigma of 0.04
 Si8-Si7
 3 with sigma of 0.01
 C183-C182
 3.03 with sigma of 0.04
 C182-C181
 3.03 with sigma of 0.04
 C181-C183
 3.03 with sigma of 0.04
 C172-C173
 3.04 with sigma of 0.02
 C173-C171
 3.04 with sigma of 0.02
 C171-C172
 3.04 with sigma of 0.02
 C5S-C8S
 2.29 with sigma of 0.04
 O2S-C6S
 2.44 with sigma of 0.04
 O2S-C7S
 2.44 with sigma of 0.04
 C6S-C8S
 2.52 with sigma of 0.04
 C5A-C1A
 2.3 with sigma of 0.04
 N10-C4A
 2.36 with sigma of 0.04
 N10-C104
 2.36 with sigma of 0.04
 N10-C2A
 2.36 with sigma of 0.04
 N10-C102
 2.36 with sigma of 0.04
 C5A-C3A
 2.41 with sigma of 0.04
 C4A-C2A
 2.41 with sigma of 0.04
 C3A-C1A
 2.41 with sigma of 0.04
 C11A-C15A
 2.3 with sigma of 0.04
 N11-C112
 2.36 with sigma of 0.04
 N11-C12A
 2.36 with sigma of 0.04
 N11-C14A
 2.36 with sigma of 0.04
 N11-C114
 2.36 with sigma of 0.04
 C11A-C13A
 2.41 with sigma of 0.04
 C12A-C14A
 2.41 with sigma of 0.04
 C13A-C15A
 2.41 with sigma of 0.04
 O14-C42A
 2.44 with sigma of 0.04
 O14-C142
 2.44 with sigma of 0.04
 O14-C143
 2.44 with sigma of 0.04
 O14-C43A
 2.44 with sigma of 0.04
 C141-C143
 2.52 with sigma of 0.04
 C141-C43A
 2.52 with sigma of 0.04
 C144-C42A
 2.52 with sigma of 0.04
 C144-C142
 2.52 with sigma of 0.04
 Mn5-Si9
 3.23 with sigma of 0.04
 Mn5-Si
 3.23 with sigma of 0.04
 Mn5-Si10
 3.23 with sigma of 0.04
 C194-C196
 3.04 with sigma of 0.04
 C196-C195
 3.04 with sigma of 0.04
 Mn5-Si7
 3.23 with sigma of 0.04
 Mn5-Si8A
 3.23 with sigma of 0.04
 Mn5-Si8
 3.23 with sigma of 0.04
 Si7A-Si8A
 2.9 with sigma of 0.04
 C5-C4
 3.1 with sigma of 0.04
 C4-C3
 3.1 with sigma of 0.04
 C3-C5
 3.1 with sigma of 0.04
 C196-C194
 3.1 with sigma of 0.04
 C195-C196
 3.1 with sigma of 0.04
 C196-C2
 3.1 with sigma of 0.04
 C2-C1
 3.1 with sigma of 0.04
 C1-C196
 3.1 with sigma of 0.04
 N19-C195
 2.9 with sigma of 0.04
 N19-C194
 2.9 with sigma of 0.04
 N19-C2
 2.9 with sigma of 0.04
 N19-C1
 2.9 with sigma of 0.04
 N19-C196
 2.9 with sigma of 0.04
 N19-C191
 2.9 with sigma of 0.04
 N19-C192
 2.9 with sigma of 0.04
 N19-C193
 2.9 with sigma of 0.04
 N19-C5
 2.9 with sigma of 0.04
 N19-C4
 2.9 with sigma of 0.04
 N19-C3
 2.9 with sigma of 0.04
 Mn5-Si7A
 3.3 with sigma of 0.04
 Mn5-Si9A
 3.23 with sigma of 0.04
 Si9A-Si
 2.9 with sigma of 0.04
 N20-C6
 2.9 with sigma of 0.04
 N20-C7
 2.9 with sigma of 0.04
 N20-C8
 2.9 with sigma of 0.04
 N20-C203
 2.9 with sigma of 0.04
 N20-C201
 2.9 with sigma of 0.04
 N20-C202
 2.9 with sigma of 0.04
 N20-C9
 2.9 with sigma of 0.04
 N20-C10
 2.9 with sigma of 0.04
 N20-C204
 2.9 with sigma of 0.04
 N20-C205
 2.9 with sigma of 0.04
 N20-C206
 2.9 with sigma of 0.04
 C6-C7
 3.1 with sigma of 0.04
 C7-C8
 3.1 with sigma of 0.04
 C8-C6
 3.1 with sigma of 0.04
 C9-C10
 3.1 with sigma of 0.04
 C10-C206
 3.1 with sigma of 0.04
 C206-C9
 3.1 with sigma of 0.04
 C205-C206
 3.1 with sigma of 0.04
 C206-C204
 3.1 with sigma of 0.04
 Mn5-Si12
 3.23 with sigma of 0.04
 Si12-Si11
 2.9 with sigma of 0.04
 N21-C215
 2.9 with sigma of 0.04
 N21-C214
 2.9 with sigma of 0.04
 N21-C216
 2.9 with sigma of 0.04
 C216-C215
 3.1 with sigma of 0.04
 C215-C214
 3.1 with sigma of 0.04
 C214-C216
 3.1 with sigma of 0.04
 N18-C83A
 2.9 with sigma of 0.04
 N18-C183
 2.9 with sigma of 0.04
 N18-C82A
 2.9 with sigma of 0.04
 N18-C81A
 2.9 with sigma of 0.04
 N18-C181
 2.9 with sigma of 0.04
 C83A-C82A
 3.03 with sigma of 0.04
 C82A-C81A
 3.03 with sigma of 0.04
 C81A-Si5 = C81A-C82A
 3.03 with sigma of 0.04
 Mn4-Si4A
 3.24 with sigma of 0.04
 Mn4-Si4
 3.24 with sigma of 0.04
 Mn4-Si3
 3.24 with sigma of 0.04
 Si4-Si3
 2.91 with sigma of 0.02
 N17-C71A
 2.9 with sigma of 0.02
 N17-C72A
 2.9 with sigma of 0.02
 N17-C73A
 2.9 with sigma of 0.02
 N17-C171
 2.9 with sigma of 0.02
 N17-C172
 2.9 with sigma of 0.02
 N17-C173
 2.9 with sigma of 0.02
 N17-C176
 2.9 with sigma of 0.02
 N17-C174
 2.9 with sigma of 0.02
 N17-C175
 2.9 with sigma of 0.02
 C72A-C71A
 3.04 with sigma of 0.02
 C72A-C73A
 3.04 with sigma of 0.02
 C73A-C71A
 3.04 with sigma of 0.02
 C176-C174
 3.04 with sigma of 0.02
 C176-C175
 3.04 with sigma of 0.02
 C175-C174
 3.04 with sigma of 0.02
 C165-C164
 3.1 with sigma of 0.04
 C5T-C8T
 2.29 with sigma of 0.04
 O2T-C6T
 2.44 with sigma of 0.04
 O2T-C7T
 2.44 with sigma of 0.04
 C5T-C7T
 2.52 with sigma of 0.04
 C6T-C8T
 2.52 with sigma of 0.04
 C5S-C7T
 2.52 with sigma of 0.04
3. Restrained planarity
 N10, C1A, C2A, C3A, C4A, C5A, C106
 with sigma of 0.1
 N10, C106, C101, C102, C103, C104, C105
 with sigma of 0.1
 N11, C116, C111, C112, C113, C114, C115
 with sigma of 0.1
 N11, C11A, C12A, C13A, C14A, C15A, C116
 with sigma of 0.1
 Mn5, N19, Si7, Si8
 with sigma of 0.1
 Mn5, Si11, Si12, N21
 with sigma of 0.1
4. Rigid bond restraints
 N10, C1A, C2A, C3A, C4A, C5A, C106, C101, C102, C103, C104, C105
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N11, C11A, C12A, C13A, C14A, C15A, C116, C111, C112, C113, C114, C115
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C42A, C43A, C142, C143
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si7A, Si8A, N19, C1, C2, C3, C4, C5, C196, Si7, Si8, C191, C192, C193, C194,
 C195
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si, Si9A, N20, C6, C7, C8, C9, C10, C206, Si9, Si10, C201, C202, C203, C204,
 C205
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si5, C81A, C82A, C83A, C181, C182, C183
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si3, Si4A, N17, C174, C175, C176, Si4, C171, C172, C173
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si4A, N17, C71A, C72A, C73A, Si4, C171, C172, C173
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 O2S, O2T, C5T, C6T, C7T, C8T, C5S, C6S, C7S, C8S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N10 \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C106 \\sim C101
\\sim C102 \\sim C103 \\sim C104 \\sim C105: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
N11 \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C116 \\sim
C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C42A \\sim C43A \\sim C142 \\sim C143: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Si7A \\sim Si8A \\sim N19 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim
C196 \\sim Si7 \\sim Si8 \\sim C191 \\sim C192 \\sim C193 \\sim C194 \\sim
C195: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Si \\sim Si9A \\sim N20 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim
C206 \\sim Si9 \\sim Si10 \\sim C201 \\sim C202 \\sim C203 \\sim C204 \\sim
C205: within 2A with sigma of 0.003 and sigma for terminal atoms of 0.02
Si5 \\sim C81A \\sim C82A \\sim C83A \\sim C181 \\sim C182 \\sim C183: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Si3 \\sim Si4A \\sim N17 \\sim C174 \\sim C175 \\sim C176 \\sim Si4 \\sim C171
\\sim C172 \\sim C173: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Si4A \\sim N17 \\sim C71A \\sim C72A \\sim C73A \\sim Si4 \\sim C171 \\sim C172
\\sim C173: within 2A with sigma of 0.003 and sigma for terminal atoms of 0.006
O2S \\sim O2T \\sim C5T \\sim C6T \\sim C7T \\sim C8T \\sim C5S \\sim C6S \\sim
C7S \\sim C8S: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
6. Others
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H10C)=Sof(H10D)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(C101)=Sof(H101)=Sof(C102)=Sof(H102)=Sof(C103)=
 Sof(H103)=Sof(C104)=Sof(H104)=Sof(C105)=FVAR(1)
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H11D)=Sof(H11E)=1-FVAR(2)
 Sof(H11B)=Sof(H11C)=Sof(C111)=Sof(H111)=Sof(C112)=Sof(H112)=Sof(C113)=
 Sof(H113)=Sof(C114)=Sof(H114)=Sof(C115)=FVAR(2)
 Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H14D)=
 Sof(H14E)=Sof(H14H)=Sof(H14I)=1-FVAR(3)
 Sof(H14B)=Sof(H14C)=Sof(H14F)=Sof(H14G)=Sof(C142)=Sof(H14J)=Sof(H14K)=
 Sof(C143)=Sof(H14L)=Sof(H14M)=FVAR(3)
 Sof(C81A)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82A)=Sof(H82A)=Sof(H82B)=
 Sof(H82C)=Sof(C83A)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(4)
 Sof(C181)=Sof(H18J)=Sof(H18K)=Sof(H18L)=Sof(C182)=Sof(H18M)=Sof(H18N)=
 Sof(H18O)=Sof(C183)=Sof(H18P)=Sof(H18Q)=Sof(H18R)=FVAR(4)
 Sof(Si4A)=Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72A)=Sof(H72A)=
 Sof(H72B)=Sof(H72C)=Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(H73C)=1-FVAR(5)
 Sof(Si4)=Sof(C171)=Sof(H17J)=Sof(H17K)=Sof(H17L)=Sof(C172)=Sof(H17M)=
 Sof(H17N)=Sof(H17O)=Sof(C173)=Sof(H17P)=Sof(H17Q)=Sof(H17R)=FVAR(5)
 Sof(Si7A)=Sof(Si8A)=Sof(C1)=Sof(H1B)=Sof(H1C)=Sof(H1D)=Sof(C2)=Sof(H2B)=
 Sof(H2C)=Sof(H2D)=Sof(C3)=Sof(H3B)=Sof(H3C)=Sof(H3D)=Sof(C4)=Sof(H4B)=Sof(H4C)=
 Sof(H4D)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-
 FVAR(6)
 Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(Si7)=Sof(Si8)=Sof(C191)=Sof(H19G)=Sof(H19H)=
 Sof(H19I)=Sof(C192)=Sof(H19J)=Sof(H19K)=Sof(H19L)=Sof(C193)=Sof(H19M)=
 Sof(H19N)=Sof(H19O)=Sof(C194)=Sof(H19P)=Sof(H19Q)=Sof(H19R)=Sof(C195)=
 Sof(H19S)=Sof(H19T)=Sof(H19U)=FVAR(6)
 Sof(Si)=Sof(Si9A)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C10)=Sof(H10E)=Sof(H10F)=Sof(H10G)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 1-FVAR(7)
 Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(Si9)=Sof(Si10)=Sof(C201)=Sof(H20G)=
 Sof(H20H)=Sof(H20I)=Sof(C202)=Sof(H20J)=Sof(H20K)=Sof(H20L)=Sof(C203)=
 Sof(H20M)=Sof(H20N)=Sof(H20O)=Sof(C204)=Sof(H20P)=Sof(H20Q)=Sof(H20R)=
 Sof(C205)=Sof(H20S)=Sof(H20T)=Sof(H20U)=FVAR(7)
 Sof(O2T)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=Sof(C6T)=Sof(H6TA)=Sof(H6TB)=Sof(C7T)=
 Sof(H7TA)=Sof(H7TB)=Sof(C8T)=Sof(H8TA)=Sof(H8TB)=1-FVAR(8)
 Sof(O2S)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(C7S)=
 Sof(H7SA)=Sof(H7SB)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=FVAR(8)
7.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C26(H26A,H26B), C36(H36A,H36B), C42A(H42A,H42B), C43A(H43A,
 H43B), C46(H46A,H46B), C56(H56A,H56B), C66(H66A,H66B), C76(H76A,H76B),
 C86(H86A,H86B), C96(H96A,H96B), C106(H10C,H10D), C106(H10A,H10B), C116(H11D,
 H11E), C116(H11B,H11C), C126(H12B,H12C), C131(H13B,H13C), C132(H13D,H13E),
 C133(H13F,H13G), C134(H13H,H13I), C141(H14D,H14E), C141(H14B,H14C), C144(H14H,
 H14I), C144(H14F,H14G), C151(H15A,H15B), C152(H15C,H15D), C153(H15E,H15F),
 C154(H15G,H15H), C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,
 H4SB), C5T(H5TA,H5TB), C6T(H6TA,H6TB), C7T(H7TA,H7TB), C8T(H8TA,H8TB),
 C5S(H5SA,H5SB), C6S(H6SA,H6SB), C7S(H7SA,H7SB), C8S(H8SA,H8SB), C142(H14J,
 H14K), C143(H14L,H14M)
7.b Me refined with riding coordinates:
 C71A(H71A,H71B,H71C), C72A(H72A,H72B,H72C), C73A(H73A,H73B,H73C), C81A(H81A,
 H81B,H81C), C82A(H82A,H82B,H82C), C83A(H83A,H83B,H83C), C161(H16C,H16D,H16E),
 C162(H16F,H16G,H16H), C163(H16I,H16J,H16K), C164(H16L,H16M,H16N), C165(H16O,
 H16P,H16Q), C166(H16R,H16S,H16T), C174(H17A,H17B,H17C), C175(H17D,H17E,H17F),
 C176(H17G,H17H,H17I), C184(H18A,H18B,H18C), C185(H18D,H18E,H18F), C186(H18G,
 H18H,H18I), C1(H1B,H1C,H1D), C2(H2B,H2C,H2D), C3(H3B,H3C,H3D), C4(H4B,H4C,H4D),
  C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10E,H10F,H10G), C196(H19D,H19E,H19F), C196(H19A,H19B,H19C),
 C206(H20D,H20E,H20F), C206(H20A,H20B,H20C), C211(H21A,H21B,H21C), C212(H21D,
 H21E,H21F), C213(H21G,H21H,H21I), C214(H21J,H21K,H21L), C215(H21M,H21N,H21O),
 C216(H21P,H21Q,H21R), C171(H17J,H17K,H17L), C172(H17M,H17N,H17O), C173(H17P,
 H17Q,H17R), C181(H18J,H18K,H18L), C182(H18M,H18N,H18O), C183(H18P,H18Q,H18R),
 C191(H19G,H19H,H19I), C192(H19J,H19K,H19L), C193(H19M,H19N,H19O), C194(H19P,
 H19Q,H19R), C195(H19S,H19T,H19U), C201(H20G,H20H,H20I), C202(H20J,H20K,H20L),
 C203(H20M,H20N,H20O), C204(H20P,H20Q,H20R), C205(H20S,H20T,H20U)
7.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C11(H11), C11A(H11A), C12(H12),
 C12A(H12A), C13(H13), C13A(H13A), C14(H14), C14A(H14A), C21(H21), C22(H22),
 C23(H23), C24(H24), C31(H31), C32(H32), C33(H33), C34(H34), C41(H41), C42(H42),
  C43(H43), C44(H44), C51(H51), C52(H52), C53(H53), C54(H54), C61(H61),
 C62(H62), C63(H63), C64(H64), C71(H71), C72(H72), C73(H73), C74(H74), C81(H81),
  C82(H82), C83(H83), C84(H84), C91(H91), C92(H92), C93(H93), C94(H94),
 C121(H121), C122(H122), C123(H123), C124(H124), C101(H101), C102(H102),
 C103(H103), C104(H104), C111(H111), C112(H112), C113(H113), C114(H114)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
# SQUEEZE RESULTS (Version = 100820)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 827 215 ' '
2 0.240 0.819 0.904 10 1 ' '
3 0.760 0.181 0.096 11 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Due to extensive solvent disorder, SQUEEZE was applied, removing
approximately 5 THF per unit cell.
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.32237(8) 0.67669(6) 0.11498(6) 0.0514(4) Uani 1 1 d . . . . .
Mn2 Mn 0.10272(8) 0.87268(7) 0.32650(7) 0.0567(4) Uani 1 1 d . . . . .
Mn3 Mn 0.33454(9) 0.64407(7) 0.36672(7) 0.0630(5) Uani 1 1 d . . . . .
Ca1 Ca 0.18060(10) 0.79137(9) 0.43254(8) 0.0483(5) Uani 1 1 d . . . . .
Ca2 Ca 0.41344(9) 0.58105(8) 0.20725(7) 0.0419(4) Uani 1 1 d . . . . .
Ca3 Ca 0.16152(9) 0.81816(8) 0.16917(8) 0.0415(4) Uani 1 1 d . . . . .
Ca04 Ca 0.25283(9) 0.73005(7) 0.26953(7) 0.0337(4) Uani 1 1 d . . . . .
O1 O 0.3729(3) 0.5767(3) 0.1265(3) 0.0491(15) Uani 1 1 d . . . . .
O2 O 0.2757(3) 0.7685(3) 0.0832(3) 0.0563(16) Uani 1 1 d . . . . .
O3 O 0.0532(3) 0.8658(3) 0.2614(3) 0.0519(15) Uani 1 1 d . . . . .
O4 O 0.1380(4) 0.8920(3) 0.3989(3) 0.0668(18) Uani 1 1 d . . . . .
O5 O 0.2274(4) 0.6846(3) 0.4518(3) 0.0585(16) Uani 1 1 d . . . . .
O6 O 0.4484(4) 0.5990(3) 0.2873(3) 0.0647(18) Uani 1 1 d . . . . .
O7 O 0.1326(3) 0.7731(2) 0.3564(2) 0.0394(13) Uani 1 1 d . . . . .
O8 O 0.3008(3) 0.7467(2) 0.3423(2) 0.0411(13) Uani 1 1 d . . . . .
O9 O 0.2894(3) 0.6250(2) 0.2955(2) 0.0404(13) Uani 1 1 d . . . . .
O10 O 0.3727(3) 0.6900(2) 0.1820(2) 0.0412(13) Uani 1 1 d . . . . .
O11 O 0.2038(3) 0.7120(2) 0.1977(2) 0.0396(13) Uani 1 1 d . . . . .
O12 O 0.2168(3) 0.8340(2) 0.2396(2) 0.0385(13) Uani 1 1 d . . . . .
O13 O 0.1343(3) 0.8323(3) 0.5443(3) 0.0553(16) Uani 1 1 d . . . . .
O14 O 0.5232(3) 0.4790(3) 0.1711(3) 0.0556(16) Uani 1 1 d D . . . .
O15 O 0.0958(4) 0.8775(3) 0.1023(3) 0.0635(18) Uani 1 1 d . . . . .
N1 N 0.2792(5) 0.6208(4) 0.0636(3) 0.063(2) Uani 1 1 d . . . . .
N2 N 0.4232(4) 0.6850(4) 0.0222(3) 0.055(2) Uani 1 1 d . . . . .
N3 N -0.0340(5) 0.9041(3) 0.3843(4) 0.062(2) Uani 1 1 d . . . . .
N4 N 0.1038(5) 0.9757(4) 0.3149(4) 0.063(2) Uani 1 1 d . . . . .
N5 N 0.3135(5) 0.5573(4) 0.4262(4) 0.061(2) Uani 1 1 d . . . . .
N6 N 0.4302(7) 0.6490(4) 0.3998(5) 0.083(3) Uani 1 1 d . . . . .
N7 N 0.0372(4) 0.7836(3) 0.4830(3) 0.0508(19) Uani 1 1 d . . . . .
N8 N 0.3014(5) 0.8223(4) 0.4333(4) 0.066(2) Uani 1 1 d . . . . .
N9 N 0.3437(4) 0.4953(3) 0.2595(3) 0.0469(18) Uani 1 1 d . . . . .
N10 N 0.5310(4) 0.6206(3) 0.1380(3) 0.0552(18) Uani 1 1 d D U . . .
N11 N 0.0765(4) 0.7490(3) 0.1637(4) 0.065(2) Uani 1 1 d D U . . .
N12 N 0.2171(4) 0.9122(3) 0.1428(3) 0.0486(18) Uani 1 1 d . . . . .
C1A C 0.6097(10) 0.5864(12) 0.1185(9) 0.060(6) Uani 0.46(3) 1 d D U P A 2
H1A H 0.624059 0.540990 0.117590 0.072 Uiso 0.46(3) 1 calc R . P A 2
C2A C 0.6702(13) 0.6133(13) 0.0999(14) 0.084(8) Uani 0.46(3) 1 d D U P A 2
H2A H 0.723940 0.586548 0.085044 0.101 Uiso 0.46(3) 1 calc R . P A 2
C3A C 0.6515(12) 0.6804(12) 0.1031(16) 0.085(8) Uani 0.46(3) 1 d D U P A 2
H3A H 0.690588 0.700652 0.094843 0.102 Uiso 0.46(3) 1 calc R . P A 2
C4A C 0.5722(13) 0.7152(11) 0.1191(15) 0.073(7) Uani 0.46(3) 1 d D U P A 2
H4A H 0.556665 0.760225 0.116237 0.088 Uiso 0.46(3) 1 calc R . P A 2
C5A C 0.5148(9) 0.6838(8) 0.1397(17) 0.062(8) Uani 0.46(3) 1 d D U P A 2
C11 C 0.2284(7) 0.6504(7) 0.0369(5) 0.092(4) Uani 1 1 d . . . . .
H11 H 0.212864 0.695612 0.035051 0.111 Uiso 1 1 calc R . . . .
C11A C 0.0133(12) 0.7726(13) 0.1497(11) 0.078(7) Uani 0.36(3) 1 d D U P B 2
H11A H 0.006564 0.812105 0.130983 0.094 Uiso 0.36(3) 1 calc R . P B 2
C12 C 0.1997(10) 0.6122(10) 0.0121(7) 0.129(6) Uani 1 1 d . . . . .
H12 H 0.163241 0.631582 -0.006358 0.154 Uiso 1 1 calc R . . . .
C12A C -0.0427(18) 0.7424(16) 0.1610(19) 0.086(7) Uani 0.36(3) 1 d D U P B 2
H12A H -0.087326 0.760777 0.150936 0.103 Uiso 0.36(3) 1 calc R . P B 2
C13 C 0.2230(8) 0.5480(7) 0.0141(6) 0.095(4) Uani 1 1 d . . . . .
H13 H 0.204376 0.521553 -0.003202 0.114 Uiso 1 1 calc R . . . .
C13A C -0.031(2) 0.6840(18) 0.188(2) 0.100(8) Uani 0.36(3) 1 d D U P B 2
H13A H -0.069216 0.662060 0.198179 0.121 Uiso 0.36(3) 1 calc R . P B 2
C14 C 0.2742(6) 0.5231(5) 0.0417(5) 0.070(3) Uani 1 1 d . . . . .
H14 H 0.292142 0.477940 0.043432 0.083 Uiso 1 1 calc R . . . .
C14A C 0.037(2) 0.6589(15) 0.199(2) 0.083(7) Uani 0.36(3) 1 d D U P B 2
H14A H 0.049427 0.616738 0.211419 0.100 Uiso 0.36(3) 1 calc R . P B 2
C15 C 0.3005(6) 0.5599(5) 0.0667(4) 0.058(2) Uani 1 1 d . . . . .
C15A C 0.087(2) 0.6945(15) 0.191(2) 0.067(6) Uani 0.36(3) 1 d D U P B 2
C16 C 0.3596(6) 0.5316(5) 0.0996(5) 0.069(3) Uani 1 1 d . . . . .
H16A H 0.337732 0.504285 0.132448 0.082 Uiso 1 1 calc R . . . .
H16B H 0.410721 0.504094 0.067590 0.082 Uiso 1 1 calc R . . . .
C21 C 0.4967(5) 0.6424(5) -0.0060(5) 0.064(3) Uani 1 1 d . . . . .
H21 H 0.511161 0.605528 0.014944 0.076 Uiso 1 1 calc R . . . .
C22 C 0.5505(6) 0.6495(5) -0.0622(6) 0.076(3) Uani 1 1 d . . . . .
H22 H 0.601347 0.617948 -0.080591 0.091 Uiso 1 1 calc R . . . .
C23 C 0.5312(7) 0.7026(6) -0.0926(5) 0.087(4) Uani 1 1 d . . . . .
H23 H 0.568344 0.708628 -0.132381 0.104 Uiso 1 1 calc R . . . .
C24 C 0.4576(7) 0.7468(5) -0.0649(5) 0.095(4) Uani 1 1 d . . . . .
H24 H 0.442527 0.783220 -0.086104 0.113 Uiso 1 1 calc R . . . .
C25 C 0.4055(6) 0.7388(5) -0.0067(5) 0.064(3) Uani 1 1 d . . . . .
C26 C 0.3232(6) 0.7868(5) 0.0271(5) 0.079(3) Uani 1 1 d . . . . .
H26A H 0.328812 0.827977 0.036442 0.094 Uiso 1 1 calc R . . . .
H26B H 0.295929 0.794541 -0.001980 0.094 Uiso 1 1 calc R . . . .
C31 C -0.0725(7) 0.9261(5) 0.4457(5) 0.078(3) Uani 1 1 d . . . . .
H31 H -0.043644 0.930751 0.469130 0.094 Uiso 1 1 calc R . . . .
C32 C -0.1557(7) 0.9423(5) 0.4756(6) 0.079(3) Uani 1 1 d . . . . .
H32 H -0.182811 0.958241 0.519051 0.095 Uiso 1 1 calc R . . . .
C33 C -0.1960(7) 0.9353(6) 0.4432(7) 0.089(4) Uani 1 1 d . . . . .
H33 H -0.252006 0.945511 0.463152 0.107 Uiso 1 1 calc R . . . .
C34 C -0.1558(6) 0.9132(5) 0.3811(6) 0.081(3) Uani 1 1 d . . . . .
H34 H -0.183738 0.907708 0.357137 0.097 Uiso 1 1 calc R . . . .
C35 C -0.0749(6) 0.8988(4) 0.3528(5) 0.060(3) Uani 1 1 d . . . . .
C36 C -0.0271(6) 0.8746(5) 0.2817(5) 0.075(3) Uani 1 1 d . . . . .
H36A H -0.033887 0.833487 0.274243 0.090 Uiso 1 1 calc R . . . .
H36B H -0.048712 0.906036 0.256254 0.090 Uiso 1 1 calc R . . . .
C41 C 0.0905(6) 1.0125(5) 0.2736(6) 0.080(3) Uani 1 1 d . . . . .
H41 H 0.065944 0.999890 0.250130 0.096 Uiso 1 1 calc R . . . .
C42 C 0.1074(9) 1.0662(7) 0.2602(6) 0.096(4) Uani 1 1 d . . . . .
H42 H 0.096306 1.090457 0.228054 0.115 Uiso 1 1 calc R . . . .
C42A C 0.633(2) 0.3851(15) 0.1639(17) 0.106(11) Uani 0.48(4) 1 d D U P C 2
H42A H 0.682604 0.394726 0.140989 0.127 Uiso 0.48(4) 1 calc R . P C 2
H42B H 0.642320 0.348012 0.188762 0.127 Uiso 0.48(4) 1 calc R . P C 2
C43 C 0.1404(10) 1.0851(6) 0.2931(7) 0.113(5) Uani 1 1 d . . . . .
H43 H 0.154308 1.123196 0.284385 0.135 Uiso 1 1 calc R . . . .
C43A C 0.598(2) 0.3719(9) 0.1172(18) 0.107(11) Uani 0.48(4) 1 d D U P C 2
H43A H 0.640455 0.349547 0.076381 0.129 Uiso 0.48(4) 1 calc R . P C 2
H43B H 0.561443 0.346655 0.135727 0.129 Uiso 0.48(4) 1 calc R . P C 2
C44 C 0.1549(9) 1.0485(6) 0.3411(6) 0.112(5) Uani 1 1 d . . . . .
H44 H 0.178332 1.060756 0.365730 0.134 Uiso 1 1 calc R . . . .
C45 C 0.1332(7) 0.9939(5) 0.3502(6) 0.082(4) Uani 1 1 d . . . . .
C46 C 0.1474(7) 0.9507(5) 0.4008(5) 0.079(3) Uani 1 1 d . . . . .
H46A H 0.202015 0.943949 0.396694 0.095 Uiso 1 1 calc R . . . .
H46B H 0.110582 0.973663 0.442941 0.095 Uiso 1 1 calc R . . . .
C51 C 0.3594(7) 0.4961(6) 0.4122(6) 0.075(3) Uani 1 1 d . . . . .
H51 H 0.408376 0.485450 0.376035 0.090 Uiso 1 1 calc R . . . .
C52 C 0.3396(9) 0.4492(6) 0.4466(7) 0.087(4) Uani 1 1 d . . . . .
H52 H 0.375362 0.406543 0.435887 0.105 Uiso 1 1 calc R . . . .
C53 C 0.2710(10) 0.4618(6) 0.4953(7) 0.100(4) Uani 1 1 d . . . . .
H53 H 0.257385 0.428422 0.520091 0.120 Uiso 1 1 calc R . . . .
C54 C 0.2155(9) 0.5270(6) 0.5115(6) 0.103(4) Uani 1 1 d . . . . .
H54 H 0.164129 0.537349 0.544878 0.123 Uiso 1 1 calc R . . . .
C55 C 0.2422(7) 0.5718(5) 0.4757(5) 0.076(3) Uani 1 1 d . . . . .
C56 C 0.1914(7) 0.6426(5) 0.4913(5) 0.089(4) Uani 1 1 d . . . . .
H56A H 0.140698 0.647632 0.488065 0.107 Uiso 1 1 calc R . . . .
H56B H 0.178998 0.655310 0.535829 0.107 Uiso 1 1 calc R . . . .
C61 C 0.4170(10) 0.6723(6) 0.4579(6) 0.099(4) Uani 1 1 d . . . . .
H61 H 0.363617 0.689579 0.487860 0.119 Uiso 1 1 calc R . . . .
C62 C 0.4723(12) 0.6723(8) 0.4748(7) 0.115(5) Uani 1 1 d . . . . .
H62 H 0.459534 0.687868 0.516669 0.138 Uiso 1 1 calc R . . . .
C63 C 0.5459(12) 0.6512(7) 0.4345(10) 0.123(6) Uani 1 1 d . . . . .
H63 H 0.586932 0.650376 0.447227 0.148 Uiso 1 1 calc R . . . .
C64 C 0.5661(10) 0.6280(7) 0.3681(8) 0.118(5) Uani 1 1 d . . . . .
H64 H 0.618825 0.615237 0.336632 0.142 Uiso 1 1 calc R . . . .
C65 C 0.5037(8) 0.6264(5) 0.3560(6) 0.077(3) Uani 1 1 d . . . . .
C66 C 0.5160(7) 0.6014(6) 0.2915(6) 0.084(3) Uani 1 1 d . . . . .
H66A H 0.538847 0.629037 0.259569 0.101 Uiso 1 1 calc R . . . .
H66B H 0.555174 0.557682 0.280691 0.101 Uiso 1 1 calc R . . . .
C71 C -0.0131(6) 0.7979(4) 0.5447(5) 0.061(3) Uani 1 1 d . . . . .
H71 H 0.004259 0.810850 0.573733 0.074 Uiso 1 1 calc R . . . .
C72 C -0.0892(6) 0.7942(5) 0.5670(5) 0.074(3) Uani 1 1 d . . . . .
H72 H -0.122341 0.802439 0.610953 0.088 Uiso 1 1 calc R . . . .
C73 C -0.1170(5) 0.7784(4) 0.5248(5) 0.061(3) Uani 1 1 d . . . . .
H73 H -0.169697 0.777305 0.539227 0.073 Uiso 1 1 calc R . . . .
C74 C -0.0654(5) 0.7642(4) 0.4603(4) 0.056(2) Uani 1 1 d . . . . .
H74 H -0.082647 0.753541 0.430204 0.068 Uiso 1 1 calc R . . . .
C75 C 0.0132(5) 0.7660(4) 0.4412(4) 0.045(2) Uani 1 1 d . . . . .
C76 C 0.0716(4) 0.7476(4) 0.3742(4) 0.042(2) Uani 1 1 d . . . . .
H76A H 0.094507 0.700291 0.367556 0.051 Uiso 1 1 calc R . . . .
H76B H 0.043235 0.761609 0.346096 0.051 Uiso 1 1 calc R . . . .
C81 C 0.3058(7) 0.8512(6) 0.4797(5) 0.086(4) Uani 1 1 d . . . . .
H81 H 0.258283 0.868796 0.516419 0.104 Uiso 1 1 calc R . . . .
C82 C 0.3739(8) 0.8574(7) 0.4787(6) 0.103(4) Uani 1 1 d . . . . .
H82 H 0.374017 0.876709 0.514541 0.124 Uiso 1 1 calc R . . . .
C83 C 0.4434(8) 0.8347(6) 0.4239(6) 0.089(4) Uani 1 1 d . . . . .
H83 H 0.492082 0.838422 0.420904 0.106 Uiso 1 1 calc R . . . .
C84 C 0.4385(6) 0.8075(5) 0.3757(5) 0.066(3) Uani 1 1 d . . . . .
H84 H 0.484268 0.791448 0.337418 0.079 Uiso 1 1 calc R . . . .
C85 C 0.3673(6) 0.8028(4) 0.3816(4) 0.055(2) Uani 1 1 d . . . . .
C86 C 0.3626(5) 0.7737(4) 0.3251(4) 0.058(2) Uani 1 1 d . . . . .
H86A H 0.354853 0.807430 0.296349 0.070 Uiso 1 1 calc R . . . .
H86B H 0.413730 0.739971 0.301348 0.070 Uiso 1 1 calc R . . . .
C91 C 0.3735(6) 0.4314(5) 0.2469(5) 0.060(3) Uani 1 1 d . . . . .
H91 H 0.424277 0.414401 0.213209 0.072 Uiso 1 1 calc R . . . .
C92 C 0.3372(6) 0.3895(4) 0.2781(5) 0.061(3) Uani 1 1 d . . . . .
H92 H 0.360979 0.344724 0.266238 0.074 Uiso 1 1 calc R . . . .
C93 C 0.2644(6) 0.4141(4) 0.3278(5) 0.057(2) Uani 1 1 d . . . . .
H93 H 0.237071 0.386375 0.352001 0.068 Uiso 1 1 calc R . . . .
C94 C 0.2325(5) 0.4787(5) 0.3416(5) 0.055(2) Uani 1 1 d . . . . .
H94 H 0.182556 0.496571 0.375954 0.066 Uiso 1 1 calc R . . . .
C95 C 0.2723(5) 0.5179(4) 0.3059(4) 0.046(2) Uani 1 1 d . . . . .
C96 C 0.2357(5) 0.5898(4) 0.3196(4) 0.050(2) Uani 1 1 d . . . . .
H96A H 0.195289 0.604582 0.301764 0.060 Uiso 1 1 calc R . . . .
H96B H 0.208040 0.599990 0.366131 0.060 Uiso 1 1 calc R . . . .
C106 C 0.4284(4) 0.7228(4) 0.1595(4) 0.046(2) Uani 1 1 d D U . . .
H10C H 0.414457 0.756357 0.193028 0.056 Uiso 0.46(3) 1 calc R . P A 2
H10D H 0.422447 0.745032 0.122697 0.056 Uiso 0.46(3) 1 calc R . P A 2
H10A H 0.424166 0.748202 0.195721 0.056 Uiso 0.54(3) 1 calc R . P A 1
H10B H 0.414804 0.753326 0.129868 0.056 Uiso 0.54(3) 1 calc R . P A 1
C116 C 0.1549(5) 0.6737(4) 0.2110(4) 0.045(2) Uani 1 1 d D U . . .
H11D H 0.132970 0.670602 0.257320 0.054 Uiso 0.36(3) 1 calc R . P B 2
H11E H 0.188596 0.630008 0.190585 0.054 Uiso 0.36(3) 1 calc R . P B 2
H11B H 0.127436 0.674919 0.257580 0.054 Uiso 0.64(3) 1 calc R . P B 1
H11C H 0.188932 0.628882 0.195002 0.054 Uiso 0.64(3) 1 calc R . P B 1
C121 C 0.2156(6) 0.9514(4) 0.0979(4) 0.059(3) Uani 1 1 d . . . . .
H121 H 0.184799 0.948200 0.075635 0.070 Uiso 1 1 calc R . . . .
C122 C 0.2531(9) 0.9953(6) 0.0805(6) 0.096(4) Uani 1 1 d . . . . .
H122 H 0.249457 1.021365 0.047188 0.115 Uiso 1 1 calc R . . . .
C123 C 0.2956(9) 1.0009(7) 0.1119(8) 0.119(5) Uani 1 1 d . . . . .
H123 H 0.320741 1.032895 0.102664 0.143 Uiso 1 1 calc R . . . .
C124 C 0.3033(9) 0.9601(7) 0.1581(7) 0.114(5) Uani 1 1 d . . . . .
H124 H 0.335910 0.962356 0.178922 0.137 Uiso 1 1 calc R . . . .
C125 C 0.2611(5) 0.9143(4) 0.1739(5) 0.060(3) Uani 1 1 d . . . . .
C126 C 0.2680(4) 0.8715(4) 0.2225(4) 0.045(2) Uani 1 1 d . . . . .
H12B H 0.323397 0.842265 0.207325 0.054 Uiso 1 1 calc R . . . .
H12C H 0.257210 0.897360 0.260863 0.054 Uiso 1 1 calc R . . . .
C131 C 0.1504(7) 0.7962(5) 0.5933(5) 0.074(3) Uani 1 1 d . . . . .
H13B H 0.208204 0.775190 0.579735 0.089 Uiso 1 1 calc R . . . .
H13C H 0.124451 0.762596 0.603052 0.089 Uiso 1 1 calc R . . . .
C132 C 0.1178(8) 0.8427(6) 0.6506(5) 0.096(4) Uani 1 1 d . . . . .
H13D H 0.065682 0.840673 0.680974 0.115 Uiso 1 1 calc R . . . .
H13E H 0.154533 0.833098 0.672141 0.115 Uiso 1 1 calc R . . . .
C133 C 0.1098(7) 0.9072(5) 0.6262(5) 0.076(3) Uani 1 1 d . . . . .
H13F H 0.158748 0.918418 0.615220 0.092 Uiso 1 1 calc R . . . .
H13G H 0.064441 0.940805 0.657539 0.092 Uiso 1 1 calc R . . . .
C134 C 0.0955(7) 0.8988(5) 0.5681(5) 0.079(3) Uani 1 1 d . . . . .
H13H H 0.037965 0.910786 0.578983 0.095 Uiso 1 1 calc R . . . .
H13I H 0.117671 0.926412 0.535658 0.095 Uiso 1 1 calc R . . . .
C141 C 0.5648(6) 0.4457(4) 0.2081(5) 0.072(3) Uani 1 1 d D . . . .
H14D H 0.528557 0.432092 0.246491 0.086 Uiso 0.48(4) 1 calc R . P C 2
H14E H 0.588067 0.473577 0.221449 0.086 Uiso 0.48(4) 1 calc R . P C 2
H14B H 0.527249 0.446223 0.252451 0.086 Uiso 0.52(4) 1 calc R . P C 1
H14C H 0.603428 0.466148 0.208236 0.086 Uiso 0.52(4) 1 calc R . P C 1
C144 C 0.5533(6) 0.4415(5) 0.1093(5) 0.079(3) Uani 1 1 d D . . . .
H14H H 0.589592 0.459639 0.075337 0.094 Uiso 0.48(4) 1 calc R . P C 2
H14I H 0.508755 0.442313 0.098304 0.094 Uiso 0.48(4) 1 calc R . P C 2
H14F H 0.567082 0.468609 0.073875 0.094 Uiso 0.52(4) 1 calc R . P C 1
H14G H 0.513059 0.424051 0.107357 0.094 Uiso 0.52(4) 1 calc R . P C 1
C151 C 0.1181(6) 0.8613(5) 0.0366(6) 0.075(3) Uani 1 1 d . . . . .
H15A H 0.123708 0.815820 0.029328 0.091 Uiso 1 1 calc R . . . .
H15B H 0.169478 0.867888 0.010650 0.091 Uiso 1 1 calc R . . . .
C152 C 0.0548(9) 0.9038(7) 0.0190(7) 0.104(4) Uani 1 1 d . . . . .
H15C H 0.012205 0.884920 0.026700 0.125 Uiso 1 1 calc R . . . .
H15D H 0.076166 0.912870 -0.025966 0.125 Uiso 1 1 calc R . . . .
C153 C 0.0259(6) 0.9625(6) 0.0625(6) 0.090(4) Uani 1 1 d . . . . .
H15E H -0.029402 0.987908 0.069953 0.108 Uiso 1 1 calc R . . . .
H15F H 0.060077 0.989843 0.045386 0.108 Uiso 1 1 calc R . . . .
C154 C 0.0311(7) 0.9355(5) 0.1226(5) 0.084(3) Uani 1 1 d . . . . .
H15G H 0.040770 0.965796 0.146430 0.101 Uiso 1 1 calc R . . . .
H15H H -0.018567 0.927215 0.150079 0.101 Uiso 1 1 calc R . . . .
Mn4 Mn 0.00357(9) 0.35238(7) 0.16782(7) 0.0621(5) Uani 1 1 d D . . . .
Si1 Si -0.1192(2) 0.46489(17) 0.12850(19) 0.0870(10) Uani 1 1 d . . . . .
Si2 Si -0.1237(3) 0.4791(2) 0.2569(2) 0.1289(16) Uani 1 1 d . . . . .
Si3 Si 0.1113(3) 0.3018(3) 0.2461(3) 0.155(2) Uani 1 1 d D U . . .
Si4A Si 0.1337(8) 0.4127(5) 0.1779(7) 0.109(2) Uani 0.409(11) 1 d D U P D 2
Si5 Si 0.0917(3) 0.2324(2) 0.06137(19) 0.1129(13) Uani 1 1 d D U . . .
Si6 Si -0.0730(2) 0.24635(17) 0.15166(18) 0.0910(11) Uani 1 1 d . . . . .
N16 N -0.0855(5) 0.4365(4) 0.1833(4) 0.081(3) Uani 1 1 d . . . . .
N17 N 0.0929(4) 0.3538(4) 0.1944(4) 0.107(2) Uani 1 1 d D U . . .
N18 N 0.0072(5) 0.2694(5) 0.1221(4) 0.083(3) Uani 1 1 d D . . . .
C71A C 0.1047(17) 0.4603(11) 0.1178(11) 0.108(3) Uani 0.409(11) 1 d D U P D 2
H71A H 0.128305 0.494788 0.107985 0.162 Uiso 0.409(11) 1 calc R . P D 2
H71B H 0.123615 0.432331 0.079196 0.162 Uiso 0.409(11) 1 calc R . P D 2
H71C H 0.046781 0.478860 0.134742 0.162 Uiso 0.409(11) 1 calc R . P D 2
C72A C 0.1103(14) 0.4703(6) 0.2446(9) 0.110(3) Uani 0.409(11) 1 d D U P D 2
H72A H 0.137784 0.501959 0.228463 0.165 Uiso 0.409(11) 1 calc R . P D 2
H72B H 0.052993 0.492260 0.264387 0.165 Uiso 0.409(11) 1 calc R . P D 2
H72C H 0.127926 0.447068 0.276010 0.165 Uiso 0.409(11) 1 calc R . P D 2
C73A C 0.2459(10) 0.3767(8) 0.1399(13) 0.110(3) Uani 0.409(11) 1 d D U P D 2
H73A H 0.269512 0.411156 0.130281 0.165 Uiso 0.409(11) 1 calc R . P D 2
H73B H 0.264117 0.349553 0.169122 0.165 Uiso 0.409(11) 1 calc R . P D 2
H73C H 0.261897 0.350699 0.100584 0.165 Uiso 0.409(11) 1 calc R . P D 2
C81A C 0.156(2) 0.2841(17) 0.0392(18) 0.090(10) Uani 0.31(3) 1 d D U P E 2
H81A H 0.206087 0.262443 0.003354 0.136 Uiso 0.31(3) 1 calc R . P E 2
H81B H 0.129081 0.324966 0.027162 0.136 Uiso 0.31(3) 1 calc R . P E 2
H81C H 0.167247 0.292244 0.075393 0.136 Uiso 0.31(3) 1 calc R . P E 2
C82A C 0.141(3) 0.1530(15) 0.081(3) 0.24(2) Uani 0.31(3) 1 d D U P E 2
H82A H 0.191119 0.132039 0.044387 0.354 Uiso 0.31(3) 1 calc R . P E 2
H82B H 0.153050 0.158409 0.117450 0.354 Uiso 0.31(3) 1 calc R . P E 2
H82C H 0.106740 0.126555 0.090824 0.354 Uiso 0.31(3) 1 calc R . P E 2
C83A C 0.071(2) 0.222(3) -0.0093(12) 0.121(13) Uani 0.31(3) 1 d D U P E 2
H83A H 0.120695 0.200522 -0.045179 0.182 Uiso 0.31(3) 1 calc R . P E 2
H83B H 0.035163 0.196736 0.000521 0.182 Uiso 0.31(3) 1 calc R . P E 2
H83C H 0.045827 0.264597 -0.020326 0.182 Uiso 0.31(3) 1 calc R . P E 2
C161 C -0.0513(7) 0.4155(6) 0.0510(5) 0.094(4) Uani 1 1 d . . . . .
H16C H -0.070914 0.432098 0.018393 0.140 Uiso 1 1 calc R . . . .
H16D H 0.002187 0.418009 0.038394 0.140 Uiso 1 1 calc R . . . .
H16E H -0.049766 0.370793 0.055638 0.140 Uiso 1 1 calc R . . . .
C162 C -0.2202(8) 0.4615(7) 0.1446(8) 0.123(5) Uani 1 1 d . . . . .
H16F H -0.235377 0.479116 0.110087 0.185 Uiso 1 1 calc R . . . .
H16G H -0.219561 0.416877 0.147503 0.185 Uiso 1 1 calc R . . . .
H16H H -0.258605 0.486810 0.184668 0.185 Uiso 1 1 calc R . . . .
C163 C -0.1247(8) 0.5508(7) 0.1133(7) 0.125(5) Uani 1 1 d . . . . .
H16I H -0.145081 0.563621 0.080500 0.187 Uiso 1 1 calc R . . . .
H16J H -0.160304 0.578609 0.152481 0.187 Uiso 1 1 calc R . . . .
H16K H -0.071670 0.554654 0.099065 0.187 Uiso 1 1 calc R . . . .
C164 C -0.2309(13) 0.5187(12) 0.2944(13) 0.292(17) Uani 1 1 d D . . . .
H16L H -0.244868 0.540904 0.335292 0.439 Uiso 1 1 calc R . . . .
H16M H -0.247359 0.549870 0.266952 0.439 Uiso 1 1 calc R . . . .
H16N H -0.258004 0.486607 0.301187 0.439 Uiso 1 1 calc R . . . .
C165 C -0.0842(13) 0.5510(11) 0.2418(11) 0.38(3) Uani 1 1 d D . . . .
H16O H -0.103955 0.576904 0.281901 0.572 Uiso 1 1 calc R . . . .
H16P H -0.026060 0.535276 0.223687 0.572 Uiso 1 1 calc R . . . .
H16Q H -0.102378 0.577369 0.212112 0.572 Uiso 1 1 calc R . . . .
C166 C -0.1118(16) 0.4228(10) 0.3145(8) 0.230(13) Uani 1 1 d . . . . .
H16R H -0.133113 0.446219 0.356218 0.345 Uiso 1 1 calc R . . . .
H16S H -0.140485 0.392740 0.316615 0.345 Uiso 1 1 calc R . . . .
H16T H -0.055370 0.399066 0.301900 0.345 Uiso 1 1 calc R . . . .
C174 C 0.1095(12) 0.3352(7) 0.3193(5) 0.284(11) Uani 1 1 d D U . . .
H17A H 0.121000 0.300253 0.345380 0.425 Uiso 1 1 calc R . . . .
H17B H 0.149529 0.356792 0.307874 0.425 Uiso 1 1 calc R . . . .
H17C H 0.056890 0.365980 0.343354 0.425 Uiso 1 1 calc R . . . .
C175 C 0.2096(5) 0.2392(5) 0.2064(6) 0.296(13) Uani 1 1 d D U . . .
H17D H 0.219704 0.209226 0.237007 0.444 Uiso 1 1 calc R . . . .
H17E H 0.209900 0.215897 0.171228 0.444 Uiso 1 1 calc R . . . .
H17F H 0.251081 0.259569 0.190142 0.444 Uiso 1 1 calc R . . . .
C176 C 0.0405(7) 0.2555(6) 0.2733(6) 0.117(4) Uani 1 1 d D U . . .
H17G H 0.052902 0.225756 0.303328 0.175 Uiso 1 1 calc R . . . .
H17H H -0.013694 0.285108 0.294177 0.175 Uiso 1 1 calc R . . . .
H17I H 0.045036 0.231235 0.236785 0.175 Uiso 1 1 calc R . . . .
C184 C -0.0549(9) 0.1626(6) 0.1666(7) 0.115(5) Uani 1 1 d . . . . .
H18A H -0.105220 0.153526 0.183814 0.172 Uiso 1 1 calc R . . . .
H18B H -0.019203 0.135754 0.126814 0.172 Uiso 1 1 calc R . . . .
H18C H -0.030388 0.153331 0.197114 0.172 Uiso 1 1 calc R . . . .
C185 C -0.1318(11) 0.2578(9) 0.1044(9) 0.153(7) Uani 1 1 d . . . . .
H18D H -0.177273 0.242637 0.126254 0.229 Uiso 1 1 calc R . . . .
H18E H -0.150851 0.303490 0.098656 0.229 Uiso 1 1 calc R . . . .
H18F H -0.098864 0.233502 0.062841 0.229 Uiso 1 1 calc R . . . .
C186 C -0.1460(8) 0.2921(7) 0.2330(6) 0.108(4) Uani 1 1 d . . . . .
H18G H -0.192711 0.277711 0.249438 0.162 Uiso 1 1 calc R . . . .
H18H H -0.120054 0.283576 0.262549 0.162 Uiso 1 1 calc R . . . .
H18I H -0.162511 0.338181 0.228374 0.162 Uiso 1 1 calc R . . . .
Mn5 Mn 0.56129(10) 0.07826(12) 0.27405(8) 0.0995(7) Uani 1 1 d D . . . .
Si Si 0.5765(8) 0.2184(6) 0.3120(6) 0.161(2) Uani 0.62(2) 1 d D U P F 2
Si7A Si 0.4573(3) -0.0110(3) 0.3012(4) 0.122(3) Uani 0.749(9) 1 d D U P G 2
Si8A Si 0.4022(4) 0.1127(3) 0.2460(3) 0.0984(19) Uani 0.749(9) 1 d D U P G 2
Si9A Si 0.4548(6) 0.1689(6) 0.4118(6) 0.166(2) Uani 0.62(2) 1 d D U P F 2
Si11 Si 0.7347(2) 0.0041(2) 0.2554(2) 0.1068(13) Uani 1 1 d D . . . .
Si12 Si 0.6941(2) 0.0164(2) 0.1421(2) 0.1178(15) Uani 1 1 d D . . . .
N19 N 0.4684(5) 0.0582(4) 0.2664(5) 0.136(4) Uani 1 1 d D U . . .
N20 N 0.5278(6) 0.1638(5) 0.3368(6) 0.162(2) Uani 1 1 d D U . . .
N21 N 0.6741(5) 0.0317(4) 0.2199(4) 0.124(5) Uani 1 1 d D . . . .
C1 C 0.3010(8) 0.1298(9) 0.3123(8) 0.187(10) Uani 0.749(9) 1 d D U P G 2
H1B H 0.261789 0.161820 0.300598 0.281 Uiso 0.749(9) 1 calc R . P G 2
H1C H 0.287143 0.090218 0.320120 0.281 Uiso 0.749(9) 1 calc R . P G 2
H1D H 0.301213 0.146343 0.350858 0.281 Uiso 0.749(9) 1 calc R . P G 2
C2 C 0.407(2) 0.0842(17) 0.1683(11) 0.298(15) Uani 0.749(9) 1 d D U P G 2
H2B H 0.367952 0.116448 0.156652 0.447 Uiso 0.749(9) 1 calc R . P G 2
H2C H 0.460272 0.077681 0.135203 0.447 Uiso 0.749(9) 1 calc R . P G 2
H2D H 0.395409 0.043645 0.172597 0.447 Uiso 0.749(9) 1 calc R . P G 2
C3 C 0.3655(8) -0.0089(9) 0.3739(10) 0.219(13) Uani 0.749(9) 1 d D U P G 2
H3B H 0.369705 -0.052417 0.386860 0.329 Uiso 0.749(9) 1 calc R . P G 2
H3C H 0.360355 0.018677 0.408410 0.329 Uiso 0.749(9) 1 calc R . P G 2
H3D H 0.318681 0.008125 0.364098 0.329 Uiso 0.749(9) 1 calc R . P G 2
C4 C 0.5421(10) -0.0553(8) 0.3226(10) 0.141(8) Uani 0.749(9) 1 d D U P G 2
H4B H 0.533352 -0.094081 0.342157 0.212 Uiso 0.749(9) 1 calc R . P G 2
H4C H 0.591525 -0.067169 0.284189 0.212 Uiso 0.749(9) 1 calc R . P G 2
H4D H 0.545891 -0.027711 0.352477 0.212 Uiso 0.749(9) 1 calc R . P G 2
C5 C 0.4557(15) -0.0696(9) 0.2433(10) 0.176(8) Uani 0.749(9) 1 d D U P G 2
H5A H 0.449401 -0.108583 0.263795 0.264 Uiso 0.749(9) 1 calc R . P G 2
H5B H 0.411342 -0.049432 0.231222 0.264 Uiso 0.749(9) 1 calc R . P G 2
H5C H 0.505652 -0.080602 0.205451 0.264 Uiso 0.749(9) 1 calc R . P G 2
C6 C 0.4564(12) 0.0795(8) 0.4196(12) 0.175(7) Uani 0.62(2) 1 d D U P F 2
H6A H 0.416645 0.076153 0.461152 0.262 Uiso 0.62(2) 1 calc R . P F 2
H6B H 0.444300 0.065654 0.386167 0.262 Uiso 0.62(2) 1 calc R . P F 2
H6C H 0.509085 0.052200 0.415523 0.262 Uiso 0.62(2) 1 calc R . P F 2
C7 C 0.3531(11) 0.2197(12) 0.4244(16) 0.190(7) Uani 0.62(2) 1 d D U P F 2
H7A H 0.316872 0.219099 0.468361 0.286 Uiso 0.62(2) 1 calc R . P F 2
H7B H 0.352538 0.263849 0.416098 0.286 Uiso 0.62(2) 1 calc R . P F 2
H7C H 0.336171 0.203203 0.395587 0.286 Uiso 0.62(2) 1 calc R . P F 2
C8 C 0.4680(18) 0.2015(15) 0.4763(13) 0.200(7) Uani 0.62(2) 1 d D U P F 2
H8A H 0.423597 0.202291 0.516464 0.300 Uiso 0.62(2) 1 calc R . P F 2
H8B H 0.517782 0.174584 0.478142 0.300 Uiso 0.62(2) 1 calc R . P F 2
H8C H 0.469772 0.245243 0.468797 0.300 Uiso 0.62(2) 1 calc R . P F 2
C9 C 0.5110(16) 0.3041(8) 0.3270(16) 0.179(7) Uani 0.62(2) 1 d D U P F 2
H9A H 0.543744 0.332170 0.311318 0.269 Uiso 0.62(2) 1 calc R . P F 2
H9B H 0.475739 0.310318 0.304951 0.269 Uiso 0.62(2) 1 calc R . P F 2
H9C H 0.479135 0.314775 0.372632 0.269 Uiso 0.62(2) 1 calc R . P F 2
C10 C 0.6533(17) 0.2091(17) 0.3458(16) 0.167(5) Uani 0.62(2) 1 d D U P F 2
H10E H 0.679789 0.241408 0.330265 0.250 Uiso 0.62(2) 1 calc R . P F 2
H10F H 0.627110 0.214917 0.392139 0.250 Uiso 0.62(2) 1 calc R . P F 2
H10G H 0.692557 0.166152 0.332341 0.250 Uiso 0.62(2) 1 calc R . P F 2
C196 C 0.4271(8) 0.1894(5) 0.2319(7) 0.137(5) Uani 1 1 d D U . . .
H19D H 0.387859 0.221055 0.219937 0.206 Uiso 0.749(9) 1 calc R . P G 2
H19E H 0.426560 0.206086 0.270679 0.206 Uiso 0.749(9) 1 calc R . P G 2
H19F H 0.479966 0.181068 0.197614 0.206 Uiso 0.749(9) 1 calc R . P G 2
H19A H 0.381874 0.227640 0.236778 0.206 Uiso 0.251(9) 1 calc R . P G 1
H19B H 0.460657 0.199852 0.249565 0.206 Uiso 0.251(9) 1 calc R . P G 1
H19C H 0.458113 0.174874 0.186771 0.206 Uiso 0.251(9) 1 calc R . P G 1
C206 C 0.6411(8) 0.1993(8) 0.2231(6) 0.162(3) Uani 1 1 d D U . . .
H20D H 0.669536 0.230404 0.208164 0.242 Uiso 0.62(2) 1 calc R . P F 2
H20E H 0.679332 0.155976 0.215406 0.242 Uiso 0.62(2) 1 calc R . P F 2
H20F H 0.607382 0.201608 0.200326 0.242 Uiso 0.62(2) 1 calc R . P F 2
H20A H 0.673818 0.227433 0.209049 0.242 Uiso 0.38(2) 1 calc R . P F 1
H20B H 0.675140 0.154442 0.211201 0.242 Uiso 0.38(2) 1 calc R . P F 1
H20C H 0.603435 0.209004 0.203010 0.242 Uiso 0.38(2) 1 calc R . P F 1
C211 C 0.6831(9) 0.0186(10) 0.3445(7) 0.168(9) Uani 1 1 d . . . . .
H21A H 0.721934 0.001220 0.362982 0.253 Uiso 1 1 calc R . . . .
H21B H 0.657965 0.064778 0.356709 0.253 Uiso 1 1 calc R . . . .
H21C H 0.642542 -0.002708 0.359992 0.253 Uiso 1 1 calc R . . . .
C212 C 0.8191(8) 0.0395(6) 0.2372(8) 0.122(5) Uani 1 1 d . . . . .
H21D H 0.850639 0.019058 0.261221 0.183 Uiso 1 1 calc R . . . .
H21E H 0.853083 0.031676 0.191766 0.183 Uiso 1 1 calc R . . . .
H21F H 0.796645 0.085765 0.249399 0.183 Uiso 1 1 calc R . . . .
C213 C 0.7867(9) -0.0829(6) 0.2335(7) 0.124(5) Uani 1 1 d . . . . .
H21G H 0.822469 -0.098422 0.255034 0.186 Uiso 1 1 calc R . . . .
H21H H 0.747684 -0.105671 0.246284 0.186 Uiso 1 1 calc R . . . .
H21I H 0.817389 -0.090571 0.187513 0.186 Uiso 1 1 calc R . . . .
C214 C 0.7967(7) 0.0043(10) 0.0895(6) 0.166(8) Uani 1 1 d D . . . .
H21J H 0.804315 -0.004222 0.045733 0.248 Uiso 1 1 calc R . . . .
H21K H 0.810118 0.042814 0.093021 0.248 Uiso 1 1 calc R . . . .
H21L H 0.831078 -0.032393 0.101311 0.248 Uiso 1 1 calc R . . . .
C215 C 0.6744(16) -0.0586(10) 0.1412(14) 0.50(4) Uani 1 1 d D . . . .
H21M H 0.684174 -0.071834 0.097966 0.745 Uiso 1 1 calc R . . . .
H21N H 0.709300 -0.091750 0.155981 0.745 Uiso 1 1 calc R . . . .
H21O H 0.618927 -0.052894 0.169274 0.745 Uiso 1 1 calc R . . . .
C216 C 0.6323(7) 0.0827(7) 0.1174(6) 0.140(7) Uani 1 1 d D . . . .
H21P H 0.643724 0.073984 0.072778 0.210 Uiso 1 1 calc R . . . .
H21Q H 0.576324 0.088099 0.143414 0.210 Uiso 1 1 calc R . . . .
H21R H 0.643209 0.122096 0.122793 0.210 Uiso 1 1 calc R . . . .
Si4 Si 0.1545(5) 0.3925(4) 0.1487(4) 0.108(2) Uani 0.591(11) 1 d D U P D 1
Si7 Si 0.4729(10) -0.0168(7) 0.2429(12) 0.157(7) Uani 0.251(9) 1 d D U P G 1
Si8 Si 0.3901(10) 0.1238(7) 0.2751(12) 0.177(9) Uani 0.251(9) 1 d D U P G 1
Si9 Si 0.4406(8) 0.1887(10) 0.3958(9) 0.164(3) Uani 0.38(2) 1 d D U P F 1
Si10 Si 0.5855(12) 0.2124(10) 0.3109(9) 0.161(2) Uani 0.38(2) 1 d D U P F 1
O1S O 0.6201(12) 0.4441(11) 0.4355(10) 0.263(9) Uani 1 1 d . . . . .
C1S C 0.6762(12) 0.3808(9) 0.3782(10) 0.174(9) Uani 1 1 d . . . . .
H1SA H 0.732786 0.377948 0.360268 0.209 Uiso 1 1 calc R . . . .
H1SB H 0.671299 0.339894 0.396064 0.209 Uiso 1 1 calc R . . . .
C2S C 0.6456(8) 0.3935(10) 0.3308(8) 0.190(10) Uani 1 1 d . . . . .
H2SA H 0.644217 0.353331 0.314590 0.228 Uiso 1 1 calc R . . . .
H2SB H 0.680015 0.411314 0.294869 0.228 Uiso 1 1 calc R . . . .
C3S C 0.5673(8) 0.4385(6) 0.3577(7) 0.170(10) Uani 1 1 d . . . . .
H3SA H 0.563859 0.475762 0.332105 0.204 Uiso 1 1 calc R . . . .
H3SB H 0.528768 0.418215 0.357263 0.204 Uiso 1 1 calc R . . . .
C4S C 0.5482(9) 0.4598(8) 0.4212(7) 0.137(6) Uani 1 1 d . . . . .
H4SA H 0.510727 0.439277 0.450707 0.164 Uiso 1 1 calc R . . . .
H4SB H 0.521371 0.506743 0.428103 0.164 Uiso 1 1 calc R . . . .
O2S O 0.0503(9) 0.5866(9) 0.4267(9) 0.131(6) Uani 0.660(15) 1 d D U P H 1
O2T O 0.0537(17) 0.5744(19) 0.4715(19) 0.155(10) Uani 0.340(15) 1 d D U P H 2
C5T C -0.003(2) 0.625(2) 0.521(2) 0.150(11) Uani 0.340(15) 1 d D U P H 2
H5TA H -0.007955 0.667772 0.503990 0.180 Uiso 0.340(15) 1 calc R . P H 2
H5TB H 0.013066 0.624256 0.556569 0.180 Uiso 0.340(15) 1 calc R . P H 2
C6T C -0.081(2) 0.608(3) 0.5407(10) 0.164(12) Uani 0.340(15) 1 d D U P H 2
H6TA H -0.083035 0.574902 0.570759 0.196 Uiso 0.340(15) 1 calc R . P H 2
H6TB H -0.128006 0.646950 0.560666 0.196 Uiso 0.340(15) 1 calc R . P H 2
C7T C -0.077(2) 0.584(4) 0.4776(18) 0.146(10) Uani 0.340(15) 1 d D U P H 2
H7TA H -0.098001 0.547386 0.483243 0.175 Uiso 0.340(15) 1 calc R . P H 2
H7TB H -0.107315 0.618421 0.459526 0.175 Uiso 0.340(15) 1 calc R . P H 2
C8T C 0.012(2) 0.563(2) 0.4361(16) 0.136(9) Uani 0.340(15) 1 d D U P H 2
H8TA H 0.031691 0.516819 0.421676 0.163 Uiso 0.340(15) 1 calc R . P H 2
H8TB H 0.022442 0.587379 0.398129 0.163 Uiso 0.340(15) 1 calc R . P H 2
C5S C -0.0068(12) 0.5911(13) 0.4888(10) 0.125(6) Uani 0.660(15) 1 d D U P H 1
H5SA H -0.011309 0.629316 0.512688 0.150 Uiso 0.660(15) 1 calc R . P H 1
H5SB H 0.012218 0.552965 0.509444 0.150 Uiso 0.660(15) 1 calc R . P H 1
C6S C -0.0869(13) 0.5959(19) 0.4938(11) 0.126(7) Uani 0.660(15) 1 d D U P H 1
H6SA H -0.123178 0.640644 0.503037 0.151 Uiso 0.660(15) 1 calc R . P H 1
H6SB H -0.111289 0.568663 0.525448 0.151 Uiso 0.660(15) 1 calc R . P H 1
C7S C -0.0609(12) 0.5690(11) 0.4249(10) 0.118(6) Uani 0.660(15) 1 d D U P H 1
H7SA H -0.047990 0.521814 0.422486 0.142 Uiso 0.660(15) 1 calc R . P H 1
H7SB H -0.104116 0.587631 0.410468 0.142 Uiso 0.660(15) 1 calc R . P H 1
C8S C 0.0129(10) 0.5875(11) 0.3831(9) 0.112(6) Uani 0.660(15) 1 d D U P H 1
H8SA H 0.048092 0.555807 0.345949 0.135 Uiso 0.660(15) 1 calc R . P H 1
H8SB H -0.002040 0.630619 0.368320 0.135 Uiso 0.660(15) 1 calc R . P H 1
C101 C 0.6078(9) 0.5813(11) 0.1105(8) 0.072(7) Uani 0.54(3) 1 d D U P A 1
H101 H 0.620523 0.537092 0.117231 0.087 Uiso 0.54(3) 1 calc R . P A 1
C102 C 0.6674(12) 0.6056(11) 0.0726(13) 0.087(7) Uani 0.54(3) 1 d D U P A 1
H102 H 0.720913 0.578558 0.052998 0.104 Uiso 0.54(3) 1 calc R . P A 1
C103 C 0.6462(12) 0.6711(11) 0.0641(7) 0.095(8) Uani 0.54(3) 1 d D U P A 1
H103 H 0.686252 0.689688 0.041588 0.114 Uiso 0.54(3) 1 calc R . P A 1
C104 C 0.5676(12) 0.7088(10) 0.0881(12) 0.078(7) Uani 0.54(3) 1 d D U P A 1
H104 H 0.551924 0.752173 0.079035 0.093 Uiso 0.54(3) 1 calc R . P A 1
C105 C 0.5121(9) 0.6804(7) 0.1265(13) 0.049(5) Uani 0.54(3) 1 d D U P A 1
C111 C 0.0221(8) 0.7627(9) 0.1378(7) 0.090(5) Uani 0.64(3) 1 d D U P B 1
H111 H 0.006268 0.804553 0.124990 0.107 Uiso 0.64(3) 1 calc R . P B 1
C112 C -0.0112(14) 0.7188(11) 0.1291(13) 0.101(6) Uani 0.64(3) 1 d D U P B 1
H112 H -0.048114 0.729826 0.109972 0.121 Uiso 0.64(3) 1 calc R . P B 1
C113 C 0.0109(14) 0.6583(10) 0.1491(12) 0.093(6) Uani 0.64(3) 1 d D U P B 1
H113 H -0.012415 0.627406 0.145594 0.112 Uiso 0.64(3) 1 calc R . P B 1
C114 C 0.0672(13) 0.6434(9) 0.1742(11) 0.077(5) Uani 0.64(3) 1 d D U P B 1
H114 H 0.087033 0.601130 0.184508 0.093 Uiso 0.64(3) 1 calc R . P B 1
C115 C 0.0942(13) 0.6918(8) 0.1840(13) 0.063(4) Uani 0.64(3) 1 d D U P B 1
C142 C 0.609(2) 0.3749(10) 0.1767(11) 0.113(11) Uani 0.52(4) 1 d D U P C 1
H14J H 0.657874 0.355153 0.183861 0.136 Uiso 0.52(4) 1 calc R . P C 1
H14K H 0.574242 0.347830 0.192231 0.136 Uiso 0.52(4) 1 calc R . P C 1
C143 C 0.6276(15) 0.3868(15) 0.1062(7) 0.119(12) Uani 0.52(4) 1 d D U P C 1
H14L H 0.675678 0.399995 0.086915 0.143 Uiso 0.52(4) 1 calc R . P C 1
H14M H 0.635414 0.347936 0.081523 0.143 Uiso 0.52(4) 1 calc R . P C 1
C171 C 0.1078(12) 0.4466(9) 0.1010(9) 0.108(3) Uani 0.591(11) 1 d D U P D 1
H17J H 0.143896 0.469136 0.074449 0.162 Uiso 0.591(11) 1 calc R . P D 1
H17K H 0.096851 0.421318 0.073994 0.162 Uiso 0.591(11) 1 calc R . P D 1
H17L H 0.058055 0.478008 0.129451 0.162 Uiso 0.591(11) 1 calc R . P D 1
C172 C 0.1774(12) 0.4425(8) 0.1966(9) 0.109(3) Uani 0.591(11) 1 d D U P D 1
H17M H 0.213389 0.464253 0.168320 0.163 Uiso 0.591(11) 1 calc R . P D 1
H17N H 0.128215 0.474611 0.224832 0.163 Uiso 0.591(11) 1 calc R . P D 1
H17O H 0.202776 0.415156 0.221969 0.163 Uiso 0.591(11) 1 calc R . P D 1
C173 C 0.2524(6) 0.3410(7) 0.0905(6) 0.115(3) Uani 0.591(11) 1 d D U P D 1
H17P H 0.283594 0.368088 0.066425 0.173 Uiso 0.591(11) 1 calc R . P D 1
H17Q H 0.280793 0.312033 0.113039 0.173 Uiso 0.591(11) 1 calc R . P D 1
H17R H 0.244363 0.315766 0.061390 0.173 Uiso 0.591(11) 1 calc R . P D 1
C181 C 0.1386(11) 0.2879(9) 0.0137(12) 0.148(12) Uani 0.69(3) 1 d D U P E 1
H18J H 0.187965 0.263652 -0.021354 0.222 Uiso 0.69(3) 1 calc R . P E 1
H18K H 0.102693 0.316567 -0.003354 0.222 Uiso 0.69(3) 1 calc R . P E 1
H18L H 0.150295 0.313218 0.040102 0.222 Uiso 0.69(3) 1 calc R . P E 1
C182 C 0.164(2) 0.1629(9) 0.0766(17) 0.279(18) Uani 0.69(3) 1 d D U P E 1
H18M H 0.210611 0.145730 0.037037 0.419 Uiso 0.69(3) 1 calc R . P E 1
H18N H 0.179598 0.176657 0.107781 0.419 Uiso 0.69(3) 1 calc R . P E 1
H18O H 0.139219 0.129622 0.093150 0.419 Uiso 0.69(3) 1 calc R . P E 1
C183 C 0.0647(17) 0.1864(16) 0.0082(11) 0.204(13) Uani 0.69(3) 1 d D U P E 1
H18P H 0.112936 0.163629 -0.028557 0.306 Uiso 0.69(3) 1 calc R . P E 1
H18Q H 0.040375 0.155497 0.032611 0.306 Uiso 0.69(3) 1 calc R . P E 1
H18R H 0.027288 0.216942 -0.006314 0.306 Uiso 0.69(3) 1 calc R . P E 1
C191 C 0.485(2) -0.026(2) 0.1599(16) 0.23(2) Uani 0.251(9) 1 d D U P G 1
H19G H 0.487345 -0.069475 0.149985 0.351 Uiso 0.251(9) 1 calc R . P G 1
H19H H 0.440397 0.005312 0.154179 0.351 Uiso 0.251(9) 1 calc R . P G 1
H19I H 0.534693 -0.018845 0.131420 0.351 Uiso 0.251(9) 1 calc R . P G 1
C192 C 0.534(2) -0.0731(19) 0.2809(16) 0.167(19) Uani 0.251(9) 1 d D U P G 1
H19J H 0.540244 -0.117409 0.270126 0.250 Uiso 0.251(9) 1 calc R . P G 1
H19K H 0.586818 -0.067754 0.265379 0.250 Uiso 0.251(9) 1 calc R . P G 1
H19L H 0.508036 -0.063410 0.327029 0.250 Uiso 0.251(9) 1 calc R . P G 1
C193 C 0.3704(18) -0.022(2) 0.297(2) 0.161(15) Uani 0.251(9) 1 d D U P G 1
H19M H 0.367013 -0.063764 0.287394 0.242 Uiso 0.251(9) 1 calc R . P G 1
H19N H 0.362918 -0.018356 0.341508 0.242 Uiso 0.251(9) 1 calc R . P G 1
H19O H 0.329154 0.012379 0.290210 0.242 Uiso 0.251(9) 1 calc R . P G 1
C194 C 0.3486(19) 0.0868(7) 0.230(3) 0.212(14) Uani 0.251(9) 1 d D U P G 1
H19P H 0.300559 0.118539 0.229884 0.318 Uiso 0.251(9) 1 calc R . P G 1
H19Q H 0.388086 0.072967 0.186875 0.318 Uiso 0.251(9) 1 calc R . P G 1
H19R H 0.335671 0.049744 0.251312 0.318 Uiso 0.251(9) 1 calc R . P G 1
C195 C 0.321(3) 0.152(2) 0.3572(15) 0.24(2) Uani 0.251(9) 1 d D U P G 1
H19S H 0.277893 0.190118 0.358081 0.353 Uiso 0.251(9) 1 calc R . P G 1
H19T H 0.299888 0.118220 0.377613 0.353 Uiso 0.251(9) 1 calc R . P G 1
H19U H 0.349520 0.163145 0.379983 0.353 Uiso 0.251(9) 1 calc R . P G 1
C201 C 0.3516(16) 0.2402(19) 0.3832(10) 0.178(8) Uani 0.38(2) 1 d D U P F 1
H20G H 0.304983 0.250329 0.423701 0.267 Uiso 0.38(2) 1 calc R . P F 1
H20H H 0.360409 0.279996 0.366444 0.267 Uiso 0.38(2) 1 calc R . P F 1
H20I H 0.342697 0.217139 0.353011 0.267 Uiso 0.38(2) 1 calc R . P F 1
C202 C 0.451(2) 0.233(2) 0.4588(19) 0.175(7) Uani 0.38(2) 1 d D U P F 1
H20J H 0.399601 0.248336 0.495039 0.263 Uiso 0.38(2) 1 calc R . P F 1
H20K H 0.489878 0.203307 0.472752 0.263 Uiso 0.38(2) 1 calc R . P F 1
H20L H 0.468919 0.269024 0.441288 0.263 Uiso 0.38(2) 1 calc R . P F 1
C203 C 0.423(2) 0.1127(16) 0.431(2) 0.167(7) Uani 0.38(2) 1 d D U P F 1
H20M H 0.371242 0.123775 0.467123 0.250 Uiso 0.38(2) 1 calc R . P F 1
H20N H 0.423807 0.084785 0.398851 0.250 Uiso 0.38(2) 1 calc R . P F 1
H20O H 0.464730 0.090319 0.445411 0.250 Uiso 0.38(2) 1 calc R . P F 1
C204 C 0.5165(14) 0.2965(11) 0.335(2) 0.170(7) Uani 0.38(2) 1 d D U P F 1
H20P H 0.546917 0.326431 0.321398 0.255 Uiso 0.38(2) 1 calc R . P F 1
H20Q H 0.478426 0.304817 0.315642 0.255 Uiso 0.38(2) 1 calc R . P F 1
H20R H 0.487906 0.302465 0.381471 0.255 Uiso 0.38(2) 1 calc R . P F 1
C205 C 0.662(3) 0.195(3) 0.345(2) 0.167(7) Uani 0.38(2) 1 d D U P F 1
H20S H 0.693973 0.223144 0.329548 0.251 Uiso 0.38(2) 1 calc R . P F 1
H20T H 0.635388 0.201275 0.391618 0.251 Uiso 0.38(2) 1 calc R . P F 1
H20U H 0.696425 0.149875 0.332603 0.251 Uiso 0.38(2) 1 calc R . P F 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
Mn1 O1 2.166(6) . ?
Mn1 O2 2.167(5) . ?
Mn1 O10 2.208(5) . ?
Mn1 O11 2.249(5) . ?
Mn1 N1 2.283(8) . ?
Mn1 N2 2.302(7) . ?
Mn2 O3 2.117(6) . ?
Mn2 O4 2.149(7) . ?
Mn2 O7 2.239(5) . ?
Mn2 O12 2.257(5) . ?
Mn2 N3 2.328(8) . ?
Mn2 N4 2.279(8) . ?
Mn3 O5 2.174(6) . ?
Mn3 O6 2.190(6) . ?
Mn3 O8 2.261(5) . ?
Mn3 O9 2.258(5) . ?
Mn3 N5 2.348(8) . ?
Mn3 N6 2.305(10) . ?
Ca1 O4 2.326(6) . ?
Ca1 O5 2.335(6) . ?
Ca1 O7 2.397(6) . ?
Ca1 O8 2.374(5) . ?
Ca1 O13 2.479(6) . ?
Ca1 N7 2.615(7) . ?
Ca1 N8 2.648(8) . ?
Ca2 O1 2.312(6) . ?
Ca2 O6 2.297(6) . ?
Ca2 O9 2.387(5) . ?
Ca2 O10 2.405(5) . ?
Ca2 O14 2.460(6) . ?
Ca2 N9 2.638(7) . ?
Ca2 N10 2.596(7) . ?
Ca3 O2 2.286(6) . ?
Ca3 O3 2.306(6) . ?
Ca3 O11 2.382(5) . ?
Ca3 O12 2.370(5) . ?
Ca3 O15 2.464(6) . ?
Ca3 N11 2.615(7) . ?
Ca3 N12 2.569(7) . ?
Ca04 O7 2.330(5) . ?
Ca04 O8 2.313(5) . ?
Ca04 O9 2.326(5) . ?
Ca04 O10 2.325(5) . ?
Ca04 O11 2.321(5) . ?
Ca04 O12 2.335(5) . ?
O1 C16 1.338(11) . ?
O2 C26 1.388(10) . ?
O3 C36 1.386(11) . ?
O4 C46 1.367(12) . ?
O5 C56 1.413(11) . ?
O6 C66 1.373(12) . ?
O7 C76 1.376(9) . ?
O8 C86 1.414(10) . ?
O9 C96 1.416(9) . ?
O10 C106 1.404(9) . ?
O11 C116 1.397(9) . ?
O12 C126 1.413(9) . ?
O13 C131 1.434(11) . ?
O13 C134 1.440(11) . ?
O14 C141 1.432(11) . ?
O14 C144 1.483(11) . ?
O15 C151 1.430(12) . ?
O15 C154 1.419(11) . ?
N1 C11 1.351(13) . ?
N1 C15 1.282(12) . ?
N2 C21 1.348(11) . ?
N2 C25 1.351(11) . ?
N3 C31 1.341(13) . ?
N3 C35 1.305(12) . ?
N4 C41 1.278(13) . ?
N4 C45 1.303(15) . ?
N5 C51 1.331(13) . ?
N5 C55 1.349(13) . ?
N6 C61 1.358(14) . ?
N6 C65 1.325(14) . ?
N7 C71 1.351(11) . ?
N7 C75 1.345(11) . ?
N8 C81 1.317(12) . ?
N8 C85 1.316(11) . ?
N9 C91 1.339(11) . ?
N9 C95 1.324(10) . ?
N10 C1A 1.366(16) . ?
N10 C5A 1.327(16) . ?
N10 C101 1.364(15) . ?
N10 C105 1.297(15) . ?
N11 C11A 1.336(17) . ?
N11 C15A 1.326(17) . ?
N11 C111 1.363(14) . ?
N11 C115 1.315(13) . ?
N12 C121 1.323(11) . ?
N12 C125 1.331(12) . ?
C1A C2A 1.389(17) . ?
C2A C3A 1.406(17) . ?
C3A C4A 1.389(17) . ?
C4A C5A 1.407(17) . ?
C5A C106 1.513(16) . ?
C11 C12 1.396(19) . ?
C11A C12A 1.380(14) . ?
C12 C13 1.347(19) . ?
C12A C13A 1.395(14) . ?
C13 C14 1.353(15) . ?
C13A C14A 1.383(14) . ?
C14 C15 1.340(13) . ?
C14A C15A 1.391(13) . ?
C15 C16 1.578(13) . ?
C15A C116 1.499(13) . ?
C21 C22 1.343(14) . ?
C22 C23 1.364(15) . ?
C23 C24 1.362(14) . ?
C24 C25 1.367(13) . ?
C25 C26 1.518(13) . ?
C31 C32 1.409(15) . ?
C32 C33 1.324(16) . ?
C33 C34 1.357(16) . ?
C34 C35 1.373(13) . ?
C35 C36 1.548(14) . ?
C41 C42 1.316(16) . ?
C42 C43 1.324(18) . ?
C42A C43A 1.560(19) . ?
C42A C141 1.584(17) . ?
C43 C44 1.408(18) . ?
C43A C144 1.551(18) . ?
C44 C45 1.378(17) . ?
C45 C46 1.529(16) . ?
C51 C52 1.334(16) . ?
C52 C53 1.311(17) . ?
C53 C54 1.457(18) . ?
C54 C55 1.354(15) . ?
C55 C56 1.529(15) . ?
C61 C62 1.281(19) . ?
C62 C63 1.30(2) . ?
C63 C64 1.49(2) . ?
C64 C65 1.359(16) . ?
C65 C66 1.516(16) . ?
C71 C72 1.388(13) . ?
C72 C73 1.390(14) . ?
C73 C74 1.406(13) . ?
C74 C75 1.424(12) . ?
C75 C76 1.490(11) . ?
C81 C82 1.363(16) . ?
C82 C83 1.396(16) . ?
C83 C84 1.340(14) . ?
C84 C85 1.370(13) . ?
C85 C86 1.529(13) . ?
C91 C92 1.345(13) . ?
C92 C93 1.376(13) . ?
C93 C94 1.359(12) . ?
C94 C95 1.367(12) . ?
C95 C96 1.509(11) . ?
C106 C105 1.492(14) . ?
C116 C115 1.487(11) . ?
C121 C122 1.342(15) . ?
C122 C123 1.333(17) . ?
C123 C124 1.386(18) . ?
C124 C125 1.438(15) . ?
C125 C126 1.453(12) . ?
C131 C132 1.503(15) . ?
C132 C133 1.490(16) . ?
C133 C134 1.506(14) . ?
C141 C142 1.570(17) . ?
C144 C143 1.542(17) . ?
C151 C152 1.483(15) . ?
C152 C153 1.490(17) . ?
C153 C154 1.513(14) . ?
Mn4 N16 2.029(9) . ?
Mn4 N17 2.068(5) . ?
Mn4 N18 2.123(10) . ?
Si1 N16 1.660(9) . ?
Si1 C161 1.879(12) . ?
Si1 C162 1.871(13) . ?
Si1 C163 1.887(15) . ?
Si2 N16 1.740(10) . ?
Si2 C164 1.83(2) . ?
Si2 C165 1.93(2) . ?
Si2 C166 1.81(2) . ?
Si3 N17 1.6799(10) . ?
Si3 C174 1.8598(10) . ?
Si3 C175 1.8600(10) . ?
Si3 C176 1.8603(10) . ?
Si4A N17 1.6799(10) . ?
Si4A C71A 1.8602(11) . ?
Si4A C72A 1.8600(11) . ?
Si4A C73A 1.897(17) . ?
Si5 N18 1.660(8) . ?
Si5 C81A 1.8607(10) . ?
Si5 C82A 1.847(17) . ?
Si5 C83A 1.870(18) . ?
Si5 C181 1.819(14) . ?
Si5 C182 1.852(16) . ?
Si5 C183 1.944(15) . ?
Si6 N18 1.665(10) . ?
Si6 C184 1.811(14) . ?
Si6 C185 1.832(15) . ?
Si6 C186 1.927(13) . ?
N17 Si4 1.6801(10) . ?
Mn5 N19 2.061(9) . ?
Mn5 N20 2.195(10) . ?
Mn5 N21 1.986(8) . ?
Si N20 1.701(14) . ?
Si C9 1.875(15) . ?
Si C10 1.897(16) . ?
Si C206 1.913(16) . ?
Si7A N19 1.724(9) . ?
Si7A C3 1.889(13) . ?
Si7A C4 1.872(13) . ?
Si7A C5 1.918(15) . ?
Si8A N19 1.668(10) . ?
Si8A C1 1.881(14) . ?
Si8A C2 1.887(15) . ?
Si8A C196 1.882(12) . ?
Si9A N20 1.727(13) . ?
Si9A C6 1.961(14) . ?
Si9A C7 1.850(15) . ?
Si9A C8 1.824(16) . ?
Si11 N21 1.643(9) . ?
Si11 C211 1.886(15) . ?
Si11 C212 1.923(14) . ?
Si11 C213 1.849(14) . ?
Si12 N21 1.709(9) . ?
Si12 C214 1.811(11) . ?
Si12 C215 1.816(15) . ?
Si12 C216 1.808(10) . ?
N19 Si7 1.729(13) . ?
N19 Si8 1.689(14) . ?
N20 Si9 1.634(14) . ?
N20 Si10 1.710(16) . ?
C196 Si8 1.884(16) . ?
C206 Si10 1.864(18) . ?
Si4 C171 1.8602(10) . ?
Si4 C172 1.8601(10) . ?
Si4 C173 1.8602(11) . ?
Si7 C191 1.849(18) . ?
Si7 C192 1.882(17) . ?
Si7 C193 1.922(18) . ?
Si8 C194 1.879(14) . ?
Si8 C195 1.827(17) . ?
Si9 C201 1.871(17) . ?
Si9 C202 1.895(18) . ?
Si9 C203 1.898(14) . ?
Si10 C204 1.868(17) . ?
Si10 C205 1.881(18) . ?
O1S C1S 1.72(2) . ?
O1S C4S 1.496(19) . ?
C1S C2S 1.42(2) . ?
C2S C3S 1.428(7) . ?
C3S C4S 1.423(7) . ?
O2S C5S 1.405(16) . ?
O2S C8S 1.454(16) . ?
O2T C5T 1.448(19) . ?
O2T C8T 1.433(19) . ?
C5T C6T 1.562(19) . ?
C6T C7T 1.545(19) . ?
C7T C8T 1.538(19) . ?
C5S C6S 1.484(17) . ?
C6S C7S 1.547(17) . ?
C7S C8S 1.543(16) . ?
C101 C102 1.389(16) . ?
C102 C103 1.399(17) . ?
C103 C104 1.378(16) . ?
C104 C105 1.397(16) . ?
C111 C112 1.382(12) . ?
C112 C113 1.386(12) . ?
C113 C114 1.379(12) . ?
C114 C115 1.390(12) . ?
C142 C143 1.550(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 167.4(2) . . ?
O1 Mn1 O10 81.6(2) . . ?
O1 Mn1 O11 105.7(2) . . ?
O1 Mn1 N1 74.4(3) . . ?
O1 Mn1 N2 98.7(2) . . ?
O2 Mn1 O10 109.5(2) . . ?
O2 Mn1 O11 81.6(2) . . ?
O2 Mn1 N1 95.1(3) . . ?
O2 Mn1 N2 74.3(2) . . ?
O10 Mn1 O11 85.75(19) . . ?
O10 Mn1 N1 154.9(3) . . ?
O10 Mn1 N2 98.6(2) . . ?
O11 Mn1 N1 93.5(2) . . ?
O11 Mn1 N2 155.6(2) . . ?
N1 Mn1 N2 92.4(3) . . ?
O3 Mn2 O4 171.5(2) . . ?
O3 Mn2 O7 103.3(2) . . ?
O3 Mn2 O12 81.81(19) . . ?
O3 Mn2 N3 73.7(3) . . ?
O3 Mn2 N4 98.5(3) . . ?
O4 Mn2 O7 82.4(2) . . ?
O4 Mn2 O12 105.1(2) . . ?
O4 Mn2 N3 99.5(3) . . ?
O4 Mn2 N4 76.5(3) . . ?
O7 Mn2 O12 85.30(17) . . ?
O7 Mn2 N3 98.0(2) . . ?
O7 Mn2 N4 157.5(3) . . ?
O12 Mn2 N3 155.4(3) . . ?
O12 Mn2 N4 92.6(2) . . ?
N4 Mn2 N3 93.2(3) . . ?
O5 Mn3 O6 174.2(2) . . ?
O5 Mn3 O8 81.2(2) . . ?
O5 Mn3 O9 104.0(2) . . ?
O5 Mn3 N5 74.1(3) . . ?
O5 Mn3 N6 100.9(3) . . ?
O6 Mn3 O8 102.5(2) . . ?
O6 Mn3 O9 80.9(2) . . ?
O6 Mn3 N5 102.5(3) . . ?
O6 Mn3 N6 74.3(3) . . ?
O8 Mn3 N5 154.8(3) . . ?
O8 Mn3 N6 97.2(3) . . ?
O9 Mn3 O8 84.60(19) . . ?
O9 Mn3 N5 96.6(2) . . ?
O9 Mn3 N6 155.0(3) . . ?
N6 Mn3 N5 92.3(3) . . ?
O4 Ca1 O5 171.8(2) . . ?
O4 Ca1 O7 75.4(2) . . ?
O4 Ca1 O8 98.7(2) . . ?
O4 Ca1 O13 94.6(2) . . ?
O4 Ca1 N7 92.5(2) . . ?
O4 Ca1 N8 87.6(3) . . ?
O5 Ca1 O7 97.5(2) . . ?
O5 Ca1 O8 75.62(19) . . ?
O5 Ca1 O13 93.6(2) . . ?
O5 Ca1 N7 88.2(2) . . ?
O5 Ca1 N8 95.3(2) . . ?
O7 Ca1 O13 141.86(19) . . ?
O7 Ca1 N7 66.1(2) . . ?
O7 Ca1 N8 137.8(2) . . ?
O8 Ca1 O7 78.44(18) . . ?
O8 Ca1 O13 139.7(2) . . ?
O8 Ca1 N7 138.7(2) . . ?
O8 Ca1 N8 66.2(2) . . ?
O13 Ca1 N7 77.9(2) . . ?
O13 Ca1 N8 76.6(2) . . ?
N7 Ca1 N8 154.5(3) . . ?
O1 Ca2 O9 101.60(19) . . ?
O1 Ca2 O10 74.6(2) . . ?
O1 Ca2 O14 95.4(2) . . ?
O1 Ca2 N9 87.3(2) . . ?
O1 Ca2 N10 94.3(2) . . ?
O6 Ca2 O1 172.9(2) . . ?
O6 Ca2 O9 76.0(2) . . ?
O6 Ca2 O10 98.3(2) . . ?
O6 Ca2 O14 90.7(2) . . ?
O6 Ca2 N9 97.8(2) . . ?
O6 Ca2 N10 83.2(2) . . ?
O9 Ca2 O10 78.86(17) . . ?
O9 Ca2 O14 138.30(19) . . ?
O9 Ca2 N9 66.39(19) . . ?
O9 Ca2 N10 136.2(2) . . ?
O10 Ca2 O14 142.72(19) . . ?
O10 Ca2 N9 136.56(19) . . ?
O10 Ca2 N10 66.45(19) . . ?
O14 Ca2 N9 76.8(2) . . ?
O14 Ca2 N10 78.9(2) . . ?
N10 Ca2 N9 155.8(2) . . ?
O2 Ca3 O3 174.7(2) . . ?
O2 Ca3 O11 76.35(18) . . ?
O2 Ca3 O12 99.4(2) . . ?
O2 Ca3 O15 92.5(2) . . ?
O2 Ca3 N11 98.6(2) . . ?
O2 Ca3 N12 81.7(2) . . ?
O3 Ca3 O11 100.79(19) . . ?
O3 Ca3 O12 75.59(19) . . ?
O3 Ca3 O15 92.5(2) . . ?
O3 Ca3 N11 84.2(2) . . ?
O3 Ca3 N12 97.7(2) . . ?
O11 Ca3 O15 139.9(2) . . ?
O11 Ca3 N11 66.9(2) . . ?
O11 Ca3 N12 136.2(2) . . ?
O12 Ca3 O11 78.92(18) . . ?
O12 Ca3 O15 141.2(2) . . ?
O12 Ca3 N11 136.0(2) . . ?
O12 Ca3 N12 67.8(2) . . ?
O15 Ca3 N11 77.2(2) . . ?
O15 Ca3 N12 77.7(2) . . ?
N12 Ca3 N11 154.9(2) . . ?
O7 Ca04 Mn1 139.73(15) . . ?
O7 Ca04 O12 81.51(17) . . ?
O8 Ca04 Mn1 139.20(14) . . ?
O8 Ca04 O7 81.02(19) . . ?
O8 Ca04 O9 81.93(18) . . ?
O8 Ca04 O10 98.94(19) . . ?
O8 Ca04 O11 178.95(19) . . ?
O8 Ca04 O12 100.01(19) . . ?
O9 Ca04 Mn1 90.27(13) . . ?
O9 Ca04 O7 99.85(18) . . ?
O9 Ca04 O12 177.81(18) . . ?
O10 Ca04 Mn1 40.26(13) . . ?
O10 Ca04 O7 178.38(19) . . ?
O10 Ca04 O9 81.75(18) . . ?
O10 Ca04 O12 96.91(18) . . ?
O11 Ca04 Mn1 41.27(13) . . ?
O11 Ca04 O7 98.55(19) . . ?
O11 Ca04 O9 97.21(18) . . ?
O11 Ca04 O10 81.51(19) . . ?
O11 Ca04 O12 80.86(18) . . ?
O12 Ca04 Mn1 87.59(13) . . ?
Mn1 O1 Ca2 103.5(3) . . ?
C16 O1 Mn1 119.4(5) . . ?
C16 O1 Ca2 135.1(5) . . ?
Mn1 O2 Ca3 103.2(2) . . ?
C26 O2 Mn1 119.2(5) . . ?
C26 O2 Ca3 136.3(5) . . ?
Mn2 O3 Ca3 104.2(2) . . ?
C36 O3 Mn2 121.1(6) . . ?
C36 O3 Ca3 132.7(6) . . ?
Mn2 O4 Ca1 103.4(3) . . ?
C46 O4 Mn2 116.0(6) . . ?
C46 O4 Ca1 138.0(6) . . ?
Mn3 O5 Ca1 103.5(2) . . ?
C56 O5 Mn3 118.8(6) . . ?
C56 O5 Ca1 134.0(6) . . ?
Mn3 O6 Ca2 103.9(3) . . ?
C66 O6 Mn3 118.1(6) . . ?
C66 O6 Ca2 136.0(6) . . ?
Mn2 O7 Ca1 98.5(2) . . ?
Mn2 O7 Ca04 96.89(18) . . ?
Ca04 O7 Ca1 99.7(2) . . ?
C76 O7 Mn2 114.0(4) . . ?
C76 O7 Ca1 119.8(4) . . ?
C76 O7 Ca04 123.1(4) . . ?
Mn3 O8 Ca1 99.6(2) . . ?
Mn3 O8 Ca04 96.9(2) . . ?
Ca04 O8 Ca1 100.9(2) . . ?
C86 O8 Mn3 113.8(5) . . ?
C86 O8 Ca1 120.4(5) . . ?
C86 O8 Ca04 120.9(5) . . ?
Mn3 O9 Ca2 99.0(2) . . ?
Mn3 O9 Ca04 96.6(2) . . ?
Ca04 O9 Ca2 99.94(19) . . ?
C96 O9 Mn3 112.3(4) . . ?
C96 O9 Ca2 120.8(5) . . ?
C96 O9 Ca04 123.2(4) . . ?
Mn1 O10 Ca2 99.3(2) . . ?
Mn1 O10 Ca04 96.85(19) . . ?
Ca04 O10 Ca2 99.45(19) . . ?
C106 O10 Mn1 114.7(4) . . ?
C106 O10 Ca2 119.4(4) . . ?
C106 O10 Ca04 122.6(4) . . ?
Mn1 O11 Ca3 97.81(19) . . ?
Mn1 O11 Ca04 95.84(19) . . ?
Ca04 O11 Ca3 100.1(2) . . ?
C116 O11 Mn1 117.0(5) . . ?
C116 O11 Ca3 120.1(4) . . ?
C116 O11 Ca04 121.1(4) . . ?
Mn2 O12 Ca3 98.02(19) . . ?
Mn2 O12 Ca04 96.26(19) . . ?
Ca04 O12 Ca3 100.0(2) . . ?
C126 O12 Mn2 115.9(4) . . ?
C126 O12 Ca3 119.2(4) . . ?
C126 O12 Ca04 122.5(4) . . ?
C131 O13 Ca1 126.3(5) . . ?
C131 O13 C134 108.8(7) . . ?
C134 O13 Ca1 124.5(5) . . ?
C141 O14 Ca2 124.5(5) . . ?
C141 O14 C144 110.1(6) . . ?
C144 O14 Ca2 125.3(5) . . ?
C151 O15 Ca3 126.3(5) . . ?
C154 O15 Ca3 124.8(6) . . ?
C154 O15 C151 108.8(7) . . ?
C11 N1 Mn1 122.1(8) . . ?
C15 N1 Mn1 115.7(6) . . ?
C15 N1 C11 122.0(10) . . ?
C21 N2 Mn1 127.4(6) . . ?
C21 N2 C25 117.3(8) . . ?
C25 N2 Mn1 115.3(6) . . ?
C31 N3 Mn2 125.8(8) . . ?
C35 N3 Mn2 115.3(6) . . ?
C35 N3 C31 118.9(9) . . ?
C41 N4 Mn2 128.7(9) . . ?
C41 N4 C45 117.7(10) . . ?
C45 N4 Mn2 112.7(7) . . ?
C51 N5 Mn3 127.3(8) . . ?
C51 N5 C55 118.4(10) . . ?
C55 N5 Mn3 113.9(6) . . ?
C61 N6 Mn3 126.0(11) . . ?
C65 N6 Mn3 114.1(7) . . ?
C65 N6 C61 119.8(12) . . ?
C71 N7 Ca1 125.8(7) . . ?
C75 N7 Ca1 114.4(5) . . ?
C75 N7 C71 119.7(8) . . ?
C81 N8 Ca1 128.7(7) . . ?
C85 N8 Ca1 115.5(6) . . ?
C85 N8 C81 115.7(9) . . ?
C91 N9 Ca2 127.8(6) . . ?
C95 N9 Ca2 115.9(5) . . ?
C95 N9 C91 116.3(8) . . ?
C1A N10 Ca2 126.0(12) . . ?
C5A N10 Ca2 115.4(9) . . ?
C5A N10 C1A 114.7(14) . . ?
C101 N10 Ca2 123.7(11) . . ?
C105 N10 Ca2 115.7(8) . . ?
C105 N10 C101 120.5(13) . . ?
C11A N11 Ca3 122.7(13) . . ?
C15A N11 Ca3 115.1(9) . . ?
C15A N11 C11A 120.1(16) . . ?
C111 N11 Ca3 128.1(9) . . ?
C115 N11 Ca3 114.7(6) . . ?
C115 N11 C111 116.9(11) . . ?
C121 N12 Ca3 128.2(7) . . ?
C121 N12 C125 118.3(8) . . ?
C125 N12 Ca3 112.8(5) . . ?
N10 C1A C2A 124.6(19) . . ?
C1A C2A C3A 119.6(18) . . ?
C4A C3A C2A 115.8(17) . . ?
C3A C4A C5A 119.9(17) . . ?
N10 C5A C4A 124.7(14) . . ?
N10 C5A C106 115.9(13) . . ?
C4A C5A C106 119.2(14) . . ?
N1 C11 C12 117.5(13) . . ?
N11 C11A C12A 123(2) . . ?
C13 C12 C11 120.9(13) . . ?
C11A C12A C13A 117.6(19) . . ?
C12 C13 C14 117.0(13) . . ?
C14A C13A C12A 117.8(19) . . ?
C15 C14 C13 122.1(11) . . ?
C13A C14A C15A 121(2) . . ?
N1 C15 C14 120.5(9) . . ?
N1 C15 C16 116.7(9) . . ?
C14 C15 C16 122.7(10) . . ?
N11 C15A C14A 119.3(15) . . ?
N11 C15A C116 117.4(14) . . ?
C14A C15A C116 123.2(17) . . ?
O1 C16 C15 113.4(8) . . ?
C22 C21 N2 123.3(10) . . ?
C21 C22 C23 119.2(10) . . ?
C24 C23 C22 118.8(10) . . ?
C23 C24 C25 120.3(10) . . ?
N2 C25 C24 120.9(9) . . ?
N2 C25 C26 116.2(8) . . ?
C24 C25 C26 122.7(9) . . ?
O2 C26 C25 115.0(8) . . ?
N3 C31 C32 120.2(12) . . ?
C33 C32 C31 120.0(12) . . ?
C32 C33 C34 118.8(11) . . ?
C33 C34 C35 120.1(12) . . ?
N3 C35 C34 122.0(10) . . ?
N3 C35 C36 116.3(9) . . ?
C34 C35 C36 121.7(11) . . ?
O3 C36 C35 113.0(9) . . ?
N4 C41 C42 126.6(13) . . ?
C41 C42 C43 117.6(13) . . ?
C43A C42A C141 103.1(18) . . ?
C42 C43 C44 119.8(13) . . ?
C144 C43A C42A 100.4(17) . . ?
C45 C44 C43 116.1(15) . . ?
N4 C45 C44 122.2(12) . . ?
N4 C45 C46 117.9(10) . . ?
C44 C45 C46 119.9(14) . . ?
O4 C46 C45 116.0(10) . . ?
N5 C51 C52 123.0(12) . . ?
C53 C52 C51 120.1(12) . . ?
C52 C53 C54 120.2(12) . . ?
C55 C54 C53 115.4(13) . . ?
N5 C55 C54 122.8(11) . . ?
N5 C55 C56 117.2(9) . . ?
C54 C55 C56 120.0(11) . . ?
O5 C56 C55 114.3(9) . . ?
C62 C61 N6 123.8(15) . . ?
C61 C62 C63 119.9(16) . . ?
C62 C63 C64 120.2(14) . . ?
C65 C64 C63 115.3(15) . . ?
N6 C65 C64 120.7(13) . . ?
N6 C65 C66 118.3(10) . . ?
C64 C65 C66 120.9(14) . . ?
O6 C66 C65 114.5(10) . . ?
N7 C71 C72 121.8(10) . . ?
C71 C72 C73 119.9(9) . . ?
C72 C73 C74 118.5(9) . . ?
C73 C74 C75 118.6(9) . . ?
N7 C75 C74 121.3(8) . . ?
N7 C75 C76 118.0(7) . . ?
C74 C75 C76 120.7(8) . . ?
O7 C76 C75 114.5(7) . . ?
N8 C81 C82 124.4(11) . . ?
C81 C82 C83 118.5(11) . . ?
C84 C83 C82 117.1(11) . . ?
C83 C84 C85 120.0(11) . . ?
N8 C85 C84 124.1(9) . . ?
N8 C85 C86 116.9(8) . . ?
C84 C85 C86 118.9(9) . . ?
O8 C86 C85 113.7(7) . . ?
N9 C91 C92 125.2(9) . . ?
C91 C92 C93 117.4(8) . . ?
C94 C93 C92 118.7(9) . . ?
C93 C94 C95 120.0(9) . . ?
N9 C95 C94 122.3(8) . . ?
N9 C95 C96 117.5(8) . . ?
C94 C95 C96 120.2(8) . . ?
O9 C96 C95 115.5(7) . . ?
O10 C106 C5A 117.4(9) . . ?
O10 C106 C105 114.2(9) . . ?
O11 C116 C15A 117.7(9) . . ?
O11 C116 C115 116.0(8) . . ?
N12 C121 C122 126.7(11) . . ?
C123 C122 C121 117.1(11) . . ?
C122 C123 C124 120.3(13) . . ?
C123 C124 C125 119.0(13) . . ?
N12 C125 C124 118.4(10) . . ?
N12 C125 C126 121.8(8) . . ?
C124 C125 C126 119.8(11) . . ?
O12 C126 C125 114.9(7) . . ?
O13 C131 C132 106.9(9) . . ?
C133 C132 C131 105.6(9) . . ?
C132 C133 C134 102.5(9) . . ?
O13 C134 C133 107.2(8) . . ?
O14 C141 C42A 106.1(11) . . ?
O14 C141 C142 106.6(11) . . ?
O14 C144 C43A 106.5(13) . . ?
O14 C144 C143 105.0(12) . . ?
O15 C151 C152 107.3(10) . . ?
C151 C152 C153 101.7(10) . . ?
C152 C153 C154 102.8(10) . . ?
O15 C154 C153 105.4(9) . . ?
N16 Mn4 N17 116.3(4) . . ?
N16 Mn4 N18 121.4(3) . . ?
N17 Mn4 N18 122.3(3) . . ?
N16 Si1 C161 109.1(5) . . ?
N16 Si1 C162 114.9(6) . . ?
N16 Si1 C163 114.8(5) . . ?
C161 Si1 C163 106.4(6) . . ?
C162 Si1 C161 105.7(7) . . ?
C162 Si1 C163 105.3(6) . . ?
N16 Si2 C164 117.4(9) . . ?
N16 Si2 C165 105.9(8) . . ?
N16 Si2 C166 108.6(7) . . ?
C164 Si2 C165 102.1(10) . . ?
C166 Si2 C164 99.7(13) . . ?
C166 Si2 C165 123.7(11) . . ?
N17 Si3 C174 117.4(6) . . ?
N17 Si3 C175 110.2(5) . . ?
N17 Si3 C176 111.6(4) . . ?
C174 Si3 C175 107.1(7) . . ?
C174 Si3 C176 105.8(6) . . ?
C175 Si3 C176 103.8(6) . . ?
N17 Si4A C71A 109.1(8) . . ?
N17 Si4A C72A 117.9(8) . . ?
N17 Si4A C73A 109.7(7) . . ?
C71A Si4A C73A 106.3(9) . . ?
C72A Si4A C71A 107.2(9) . . ?
C72A Si4A C73A 106.1(8) . . ?
N18 Si5 C81A 109.2(14) . . ?
N18 Si5 C82A 110.8(18) . . ?
N18 Si5 C83A 109.4(13) . . ?
N18 Si5 C181 112.8(9) . . ?
N18 Si5 C182 117.9(13) . . ?
N18 Si5 C183 106.3(9) . . ?
C81A Si5 C83A 106.2(17) . . ?
C82A Si5 C81A 111.5(15) . . ?
C82A Si5 C83A 109.5(18) . . ?
C181 Si5 C182 112.2(13) . . ?
C181 Si5 C183 107.9(10) . . ?
C182 Si5 C183 97.9(12) . . ?
N18 Si6 C184 115.3(6) . . ?
N18 Si6 C185 116.6(7) . . ?
N18 Si6 C186 110.9(5) . . ?
C184 Si6 C185 103.4(7) . . ?
C184 Si6 C186 104.2(6) . . ?
C185 Si6 C186 105.1(8) . . ?
Si1 N16 Mn4 122.3(5) . . ?
Si1 N16 Si2 121.1(6) . . ?
Si2 N16 Mn4 116.5(5) . . ?
Si3 N17 Mn4 117.1(2) . . ?
Si3 N17 Si4A 119.4(5) . . ?
Si3 N17 Si4 125.0(4) . . ?
Si4A N17 Mn4 122.4(5) . . ?
Si4 N17 Mn4 115.9(3) . . ?
Si5 N18 Mn4 116.3(5) . . ?
Si5 N18 Si6 126.3(6) . . ?
Si6 N18 Mn4 117.4(4) . . ?
N19 Mn5 N20 115.4(4) . . ?
N21 Mn5 N19 122.9(4) . . ?
N21 Mn5 N20 121.2(4) . . ?
N20 Si C9 114.9(12) . . ?
N20 Si C10 112.3(13) . . ?
N20 Si C206 108.6(9) . . ?
C9 Si C10 109.3(12) . . ?
C9 Si C206 109.0(13) . . ?
C10 Si C206 102.0(12) . . ?
N19 Si7A C3 121.1(7) . . ?
N19 Si7A C4 112.3(7) . . ?
N19 Si7A C5 110.4(8) . . ?
C3 Si7A C5 101.1(10) . . ?
C4 Si7A C3 104.9(9) . . ?
C4 Si7A C5 105.5(9) . . ?
N19 Si8A C1 109.2(6) . . ?
N19 Si8A C2 110.0(12) . . ?
N19 Si8A C196 110.2(6) . . ?
C1 Si8A C2 113.0(12) . . ?
C1 Si8A C196 108.6(8) . . ?
C196 Si8A C2 105.8(12) . . ?
N20 Si9A C6 101.7(8) . . ?
N20 Si9A C7 116.5(12) . . ?
N20 Si9A C8 116.1(12) . . ?
C7 Si9A C6 108.4(11) . . ?
C8 Si9A C6 112.8(13) . . ?
C8 Si9A C7 101.6(11) . . ?
N21 Si11 C211 113.1(5) . . ?
N21 Si11 C212 117.7(6) . . ?
N21 Si11 C213 110.7(6) . . ?
C211 Si11 C212 102.0(8) . . ?
C213 Si11 C211 108.8(8) . . ?
C213 Si11 C212 103.8(7) . . ?
N21 Si12 C214 113.4(6) . . ?
N21 Si12 C215 102.9(10) . . ?
N21 Si12 C216 109.5(6) . . ?
C214 Si12 C215 108.3(11) . . ?
C216 Si12 C214 108.3(7) . . ?
C216 Si12 C215 114.5(10) . . ?
Si7A N19 Mn5 110.5(5) . . ?
Si8A N19 Mn5 121.6(5) . . ?
Si8A N19 Si7A 126.1(6) . . ?
Si7 N19 Mn5 124.2(6) . . ?
Si8 N19 Mn5 113.8(8) . . ?
Si8 N19 Si7 121.4(9) . . ?
Si N20 Mn5 120.0(7) . . ?
Si N20 Si9A 123.7(8) . . ?
Si9A N20 Mn5 116.2(6) . . ?
Si9 N20 Mn5 120.6(8) . . ?
Si9 N20 Si10 120.8(10) . . ?
Si10 N20 Mn5 116.8(8) . . ?
Si11 N21 Mn5 117.5(5) . . ?
Si11 N21 Si12 127.1(5) . . ?
Si12 N21 Mn5 114.9(4) . . ?
N17 Si4 C171 109.7(7) . . ?
N17 Si4 C172 112.0(6) . . ?
N17 Si4 C173 115.9(6) . . ?
C171 Si4 C172 107.6(7) . . ?
C171 Si4 C173 105.6(7) . . ?
C172 Si4 C173 105.5(7) . . ?
N19 Si7 C191 114.1(19) . . ?
N19 Si7 C192 103.5(16) . . ?
N19 Si7 C193 103.2(16) . . ?
C191 Si7 C192 125.9(16) . . ?
C191 Si7 C193 108.0(16) . . ?
C192 Si7 C193 99.1(16) . . ?
N19 Si8 C196 109.2(10) . . ?
N19 Si8 C194 96.2(9) . . ?
N19 Si8 C195 114.6(19) . . ?
C194 Si8 C196 111.3(14) . . ?
C195 Si8 C196 111.1(14) . . ?
C195 Si8 C194 113.5(16) . . ?
N20 Si9 C201 121.1(15) . . ?
N20 Si9 C202 107.3(15) . . ?
N20 Si9 C203 104.5(13) . . ?
C201 Si9 C202 107.9(14) . . ?
C201 Si9 C203 110.0(16) . . ?
C202 Si9 C203 104.9(17) . . ?
N20 Si10 C206 110.5(11) . . ?
N20 Si10 C204 106.3(14) . . ?
N20 Si10 C205 111.5(19) . . ?
C206 Si10 C204 110.7(17) . . ?
C206 Si10 C205 106.5(17) . . ?
C204 Si10 C205 111.3(17) . . ?
C4S O1S C1S 95.3(13) . . ?
C2S C1S O1S 105.6(13) . . ?
C1S C2S C3S 108.8(14) . . ?
C4S C3S C2S 110.3(13) . . ?
C3S C4S O1S 112.1(14) . . ?
C5S O2S C8S 108.3(14) . . ?
C8T O2T C5T 107(2) . . ?
O2T C5T C6T 102(2) . . ?
C7T C6T C5T 103.8(19) . . ?
C8T C7T C6T 101.8(17) . . ?
O2T C8T C7T 109.9(18) . . ?
O2S C5S C6S 115.0(17) . . ?
C5S C6S C7S 96.9(16) . . ?
C8S C7S C6S 107.3(14) . . ?
O2S C8S C7S 101.8(13) . . ?
N10 C101 C102 120.4(17) . . ?
C101 C102 C103 118.0(16) . . ?
C104 C103 C102 120.5(15) . . ?
C103 C104 C105 117.1(16) . . ?
N10 C105 C106 119.3(13) . . ?
N10 C105 C104 123.2(13) . . ?
C104 C105 C106 117.4(13) . . ?
N11 C111 C112 123.3(15) . . ?
C111 C112 C113 118.0(15) . . ?
C114 C113 C112 119.1(14) . . ?
C113 C114 C115 118.5(14) . . ?
N11 C115 C116 119.0(10) . . ?
N11 C115 C114 123.6(11) . . ?
C114 C115 C116 116.8(12) . . ?
C143 C142 C141 100.1(17) . . ?
C144 C143 C142 103.3(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT910_2                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: This was a large, strongly diffracting crystal, giving a few
likely overflows at low angle. This is of little concern since the 
data have near 100% completeness.
;
_vrf_THETM01_3                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to extensive disordered solvent, and likely desolvation,
this sample had weak data with high mosaicity, giving compromised
quality. It is nevertheless of sufficient quality for atom 
identification.
;
_vrf_PLAT213_3                   
;
PROBLEM: Atom C44             has ADP max/min Ratio .....        4.9 prolat
RESPONSE: There are numerous prolate ellipsoids in this structure which 
we believe is likely due to a large anisotropy in the disordered THFs, which
are disordered along the a direction, resulting in decreased scattering 
along the a* axis, which the refinement interprets as highly anisotropic
vibration on all atoms. The phenomenon could also result from 
pseudosymmetry in this nearly symmetric molecule's well-ordered core atoms.
;
_vrf_SHFSU01_5                   
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: Due to massive disorder, extensive restraints, and 
parameter correlation, the system was-non convergent. After DAMP
refiniement, a single additional L.S. cycle was run to calculate
ESDs accurately, but which gave a large shift.
;
_vrf_PLAT080_5                   
;
PROBLEM: Maximum Shift/Error ............................       0.58 Why ? 
RESPONSE: Due to massive disorder, extensive restraints, and 
parameter correlation, the system was-non convergent. After DAMP
refiniement, a single additional L.S. cycle was run to calculate
ESDs accurately, but which gave a large shift.
;
_vrf_PLAT936_5                   
;
PROBLEM: The Embedded .res File Includes a DAMP Command .        0.0 Report
RESPONSE: Due to massive disorder, extensive restraints, and 
parameter correlation, the system was-non convergent. After DAMP
refiniement, a single additional L.S. cycle was run to calculate
ESDs accurately, but which gave a large shift.
;
_vrf_PLAT029_5                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.958 Why?  
RESPONSE: The strategy design based on the initial unit cell failed
to predict a full sphere of data. However, 96% completeness is sufficient
for the compound identification purposes this structure provides.
;
_vrf_PLAT084_5                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: Due to massive disorder, extensive restraints, and 
parameter correlation, and unresolve solvent, the crystallographic model
can only describe the data so well. SQUEEZE improved the model, but it
is still nonideal. The structural model is of sufficient quality to 
identify the molecule.
;
_vrf_PLAT097_5                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.25 eA-3  
RESPONSE: Due to massive disorder, extensive restraints, and 
parameter correlation, and unresolve solvent, the crystallographic model
can only describe the data so well. SQUEEZE improved the model, but it
is still nonideal. The structural model is of sufficient quality to 
identify the molecule.
;
_vrf_PLAT214_5                   
;
PROBLEM: Atom C215      (Anion/Solvent) ADP max/min Ratio        5.2 prolat
RESPONSE: Due to massive disorder, it was not possible to describe precisely
the positions of all atoms, as position is probably continuous. Therefore
ADPs were allowed to refine to rather anisotropic values to best simulate
atomic delocalization.
;
_vrf_PLAT242_5                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       Si12 Check 
RESPONSE: Due to massive disorder, it was not possible to describe precisely
the positions of all atoms, as position is probably continuous. Therefore
ADPs were allowed to refine to rather anisotropic values to best simulate
atomic delocalization.
;
_vrf_PLAT341_5                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01925 Ang.  
RESPONSE: Due to massive disorder, it was not possible to describe precisely
the positions of all atoms, as position is probably continuous. Therefore
ADPs were allowed to refine to rather anisotropic values to best simulate
atomic delocalization, and which gives poor ESDs.
;
_vrf_PLAT934_5                   
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         10 Check 
RESPONSE: Due to massive disorder, extensive restraints, and 
parameter correlation, and unresolve solvent, the crystallographic model
can only describe the data so well. SQUEEZE improved the model, but it
is still nonideal. The structural model is of sufficient quality to 
identify the molecule. While the outliers are many, they were not 
extreme, and therefore the OMIT command was not employed.
;
_vrf_PLAT990_5                   
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note  
RESPONSE: Curiously, the deprecated version of squeeze (i.e., refinement
using the sqd files) gave a slightly better result, 0.2 % lower in R1
so this version is being supplied.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2032644'
loop_
_audit_author_name
_audit_author_address
'Michael Zdilla'
;Temple University
United States of America
;
_audit_update_record             
;
2020-09-18 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H96 Ca2 Mn4 N12 O10 Si4, 5.27(C4 H8 O)'
_chemical_formula_sum            'C93.08 H138.16 Ca2 Mn4 N12 O15.27 Si4'
_chemical_formula_weight         2081.87
_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'
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'
Ca Ca 0.2262 0.3064 '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'
Si Si 0.0817 0.0704 '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'

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

_cell_length_a                   13.071(4)
_cell_length_b                   14.016(5)
_cell_length_c                   15.223(5)
_cell_angle_alpha                79.579(5)
_cell_angle_beta                 73.067(5)
_cell_angle_gamma                83.215(5)
_cell_volume                     2617.7(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9221
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.661
_cell_measurement_theta_min      2.799
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0591 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.9127.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1099
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44632
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.906
_diffrn_reflns_theta_min         1.415
_diffrn_ambient_temperature      99.97
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO'
_diffrn_measurement_method       'φ, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7689
_reflns_number_total             12166
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         12166
_refine_ls_number_restraints     698
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.025
_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)+(0.0754P)²+2.3493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1589
_refine_special_details          
;
Due to extensive THF disorder, THF molecules were refined as 
two-site models with gentle restraints, and with total
occupancy varied to give a fractional solvate.
;
_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
 N1-C5A = N1-C5
 1.34 with sigma of 0.02
 C2A-C1 = C2-C1 = C3A-C2A = C3-C2 = C4A-C3A = C4-C3 = C5A-C4A = C5-C4
 1.39 with sigma of 0.02
 C6A-C5A = C6-C5
 1.5 with sigma of 0.02
 C8T-C5T = C8T-C7T = C7T-C6T = C6S-C5S = C7S-C6S = C8S-C7S = C4T-C3S = C4S-C3S
 = C3S-C2S = C2S-C1S = C9S-C10S = C11S-C10S = C12S-C11S = C9T-C10T = C11T-C10T =
  C12T-C11T
 1.54 with sigma of 0.02
 O2T-C6T = O2T-C5T = O2S-C8S = O2S-C5S = O3T-C9T = O3T-C12T = O3S-C12S = O3S-
 C9S = O1S-C4T = O1S-C4S = O1S-C1S
 1.54 with sigma of 0.02
 O2T-C5T = O2T-C6T = O2S-C5S = O2S-C8S = O1S-C4T = O1S-C4S = O1S-C1S = O3T-C9T
 = O3T-C12T = O3S-C12S = O3S-C9S
 1.45 with sigma of 0.02
 N1-C4A
 2.34 with sigma of 0.04
 N1-C4
 2.34 with sigma of 0.04
 N1-C2A
 2.34 with sigma of 0.04
 N1-C2
 2.34 with sigma of 0.04
 C5A-C1
 2.32 with sigma of 0.04
 C5-C1
 2.32 with sigma of 0.04
 C5A-C3A
 2.41 with sigma of 0.04
 C4A-C2A
 2.41 with sigma of 0.04
 C3A-C1
 2.41 with sigma of 0.04
 C5-C3
 2.41 with sigma of 0.04
 C4-C2
 2.41 with sigma of 0.04
 C3-C1
 2.41 with sigma of 0.04
 C4A-C6A
 2.5 with sigma of 0.04
 C4-C6
 2.5 with sigma of 0.04
 N1-C6A
 2.46 with sigma of 0.04
 N1-C6
 2.46 with sigma of 0.04
 O2S-C7S
 2.44 with sigma of 0.04
 O2S-C6S
 2.44 with sigma of 0.04
 O1S-C3S
 2.44 with sigma of 0.04
 O1S-C2S
 2.44 with sigma of 0.04
 O3T-C11T
 2.44 with sigma of 0.04
 O3T-C10T
 2.44 with sigma of 0.04
 O3S-C11S
 2.44 with sigma of 0.04
 O3S-C10S
 2.44 with sigma of 0.04
 C8S-C5S
 2.29 with sigma of 0.04
 C5T-C6T
 2.29 with sigma of 0.04
 C12T-C9T
 2.29 with sigma of 0.04
 C12S-C9S
 2.29 with sigma of 0.04
 C1S-C4T
 2.29 with sigma of 0.04
 C1S-C4S
 2.29 with sigma of 0.04
 C6T-C8T
 2.52 with sigma of 0.04
 C7T-C5T
 2.52 with sigma of 0.04
 C5S-C7S
 2.52 with sigma of 0.04
 C6S-C8S
 2.52 with sigma of 0.04
 C9T-C11T
 2.52 with sigma of 0.04
 C10T-C12T
 2.52 with sigma of 0.04
 C12S-C10S
 2.52 with sigma of 0.04
 C11S-C9S
 2.52 with sigma of 0.04
 C4T-C2S
 2.52 with sigma of 0.04
 C4S-C2S
 2.52 with sigma of 0.04
 C3S-C1S
 2.52 with sigma of 0.04
3. Restrained planarity
 N1, C1, C2A, C3A, C4A, C5A, C6A
 with sigma of 0.1
 N1, C1, C2, C3, C4, C5, C6
 with sigma of 0.1
4. Rigid bond restraints
 N1, C1, C2, C2A, C3, C3A, C4, C4A, C5, C5A, C6, C6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1S, C1S, C2S, C3S, C4S, C4T, O2S, C5S, C6S, C7S, C8S, O2T, C5T, C6T, C7T,
 C8T, O3S, C9S, C10S, C11S, C12S, O3T, C9T, C10T, C11T, C12T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C2 \\sim C2A \\sim C3 \\sim C3A \\sim C4 \\sim C4A \\sim C5
\\sim C5A \\sim C6 \\sim C6A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O1S \\sim C1S \\sim C2S \\sim C3S \\sim C4S \\sim C4T \\sim O2S \\sim C5S \\sim
C6S \\sim C7S \\sim C8S \\sim O2T \\sim C5T \\sim C6T \\sim C7T \\sim C8T \\sim
O3S \\sim C9S \\sim C10S \\sim C11S \\sim C12S \\sim O3T \\sim C9T \\sim C10T
\\sim C11T \\sim C12T: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
6. Others
 Sof(H3SC)=Sof(H3SD)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=1-FVAR(1)
 Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=FVAR(1)
 Sof(O2S)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(C7S)=
 Sof(H7SA)=Sof(H7SB)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=FVAR(2)
 Sof(O2T)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=Sof(C6T)=Sof(H6TA)=Sof(H6TB)=Sof(C7T)=
 Sof(H7TA)=Sof(H7TB)=Sof(C8T)=Sof(H8TA)=Sof(H8TB)=FVAR(3)
 Sof(O3S)=Sof(C9S)=Sof(H9SA)=Sof(H9SB)=Sof(C10S)=Sof(H10A)=Sof(H10B)=Sof(C11S)=
 Sof(H11A)=Sof(H11B)=Sof(C12S)=Sof(H12C)=Sof(H12D)=FVAR(4)
 Sof(O3T)=Sof(C9T)=Sof(H9TA)=Sof(H9TB)=Sof(C10T)=Sof(H10C)=Sof(H10D)=Sof(C11T)=
 Sof(H11C)=Sof(H11D)=Sof(C12T)=Sof(H12E)=Sof(H12F)=FVAR(5)
 Sof(H1B)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(6)
 Sof(H1A)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=
 Sof(H6B)=Sof(H6A)=FVAR(6)
7.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C3S(H3SC,H3SD), C4S(H4SA,
 H4SB), C4T(H4TA,H4TB), C5S(H5SA,H5SB), C6S(H6SA,H6SB), C7S(H7SA,H7SB),
 C8S(H8SA,H8SB), C5T(H5TA,H5TB), C6T(H6TA,H6TB), C7T(H7TA,H7TB), C8T(H8TA,H8TB),
  C9S(H9SA,H9SB), C10S(H10A,H10B), C11S(H11A,H11B), C12S(H12C,H12D), C9T(H9TA,
 H9TB), C10T(H10C,H10D), C11T(H11C,H11D), C12T(H12E,H12F), C6(H6B,H6A),
 C6A(H6AA,H6AB), C12(H12A,H12B), C18(H18A,H18B), C24(H24A,H24B), C30(H30A,H30B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C1(H1B), C2(H2), C2A(H2A), C3(H3), C3A(H3A), C4(H4), C4A(H4A),
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28)
7.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.58800(4) 0.47675(4) 0.30620(3) 0.02226(13) Uani 1 1 d . . . . .
Mn2 Mn 0.72931(4) 0.66238(4) 0.24648(4) 0.02681(14) Uani 1 1 d . . . . .
Ca1 Ca 0.42454(5) 0.38752(5) 0.52042(4) 0.02683(17) Uani 1 1 d . . . . .
Si1 Si 0.91467(8) 0.80716(8) 0.21735(7) 0.0324(2) Uani 1 1 d . . . . .
Si2 Si 0.79459(9) 0.83482(8) 0.07016(7) 0.0360(3) Uani 1 1 d . . . . .
O1 O 0.63597(19) 0.59255(17) 0.19128(15) 0.0281(5) Uani 1 1 d . . . . .
O1S O 0.5723(3) 0.8328(4) 0.8025(3) 0.0969(14) Uani 1 1 d D U . . .
C1S C 0.4625(5) 0.8514(5) 0.7997(4) 0.0798(17) Uani 1 1 d D U . . .
H1SA H 0.446527 0.811014 0.758947 0.096 Uiso 1 1 calc R . . . .
H1SB H 0.447533 0.920785 0.776436 0.096 Uiso 1 1 calc R . . . .
C2S C 0.3975(5) 0.8249(5) 0.8981(4) 0.0883(18) Uani 1 1 d D U . . .
H2SA H 0.380329 0.755956 0.911220 0.106 Uiso 1 1 calc R . . . .
H2SB H 0.329891 0.866641 0.911736 0.106 Uiso 1 1 calc R . . . .
C3S C 0.4702(5) 0.8428(5) 0.9536(4) 0.0873(18) Uani 1 1 d D U . . .
H3SA H 0.471675 0.912965 0.954980 0.105 Uiso 0.635(13) 1 calc R . P A 1
H3SB H 0.449393 0.807510 1.017956 0.105 Uiso 0.635(13) 1 calc R . P A 1
H3SC H 0.492772 0.781218 0.988554 0.105 Uiso 0.365(13) 1 calc R . P A 2
H3SD H 0.434332 0.888338 0.997738 0.105 Uiso 0.365(13) 1 calc R . P A 2
C4S C 0.5728(8) 0.8026(8) 0.8990(5) 0.076(3) Uani 0.635(13) 1 d D U P A 1
H4SA H 0.633494 0.828781 0.911365 0.091 Uiso 0.635(13) 1 calc R . P A 1
H4SB H 0.578729 0.730812 0.914200 0.091 Uiso 0.635(13) 1 calc R . P A 1
C4T C 0.5728(13) 0.8905(17) 0.8740(10) 0.101(6) Uani 0.365(13) 1 d D U P A 2
H4TA H 0.559350 0.961095 0.854598 0.121 Uiso 0.365(13) 1 calc R . P A 2
H4TB H 0.639762 0.878072 0.893383 0.121 Uiso 0.365(13) 1 calc R . P A 2
O2 O 0.56684(19) 0.34497(17) 0.40090(16) 0.0299(5) Uani 1 1 d . . . . .
O2S O 0.7742(6) 1.0485(5) 0.6790(5) 0.095(3) Uani 0.613(7) 1 d D U P B -1
C5S C 0.7117(12) 1.1352(9) 0.6758(8) 0.113(4) Uani 0.613(7) 1 d D U P B -1
H5SA H 0.654059 1.130966 0.646848 0.135 Uiso 0.613(7) 1 calc R . P B -1
H5SB H 0.755936 1.189261 0.639354 0.135 Uiso 0.613(7) 1 calc R . P B -1
C6S C 0.6646(7) 1.1515(6) 0.7757(6) 0.072(3) Uani 0.613(7) 1 d D U P B -1
H6SA H 0.701044 1.203355 0.788568 0.087 Uiso 0.613(7) 1 calc R . P B -1
H6SB H 0.587319 1.171919 0.787289 0.087 Uiso 0.613(7) 1 calc R . P B -1
C7S C 0.6796(10) 1.0609(8) 0.8356(8) 0.131(5) Uani 0.613(7) 1 d D U P B -1
H7SA H 0.612964 1.026063 0.858082 0.157 Uiso 0.613(7) 1 calc R . P B -1
H7SB H 0.700399 1.073159 0.889938 0.157 Uiso 0.613(7) 1 calc R . P B -1
C8S C 0.7705(11) 1.0015(8) 0.7737(7) 0.100(4) Uani 0.613(7) 1 d D U P B -1
H8SA H 0.839623 1.004507 0.787132 0.120 Uiso 0.613(7) 1 calc R . P B -1
H8SB H 0.753992 0.932652 0.783248 0.120 Uiso 0.613(7) 1 calc R . P B -1
O2T O 0.8893(19) 1.0317(13) 0.6121(13) 0.099(7) Uani 0.204(6) 1 d D U P C -2
C5T C 0.841(2) 0.9797(18) 0.7089(16) 0.084(7) Uani 0.204(6) 1 d D U P C -2
H5TA H 0.893042 0.973385 0.746193 0.101 Uiso 0.204(6) 1 calc R . P C -2
H5TB H 0.823666 0.913750 0.706114 0.101 Uiso 0.204(6) 1 calc R . P C -2
C6T C 0.845(2) 1.1356(14) 0.6065(17) 0.071(6) Uani 0.204(6) 1 d D U P C -2
H6TA H 0.812584 1.153570 0.553740 0.085 Uiso 0.204(6) 1 calc R . P C -2
H6TB H 0.901647 1.179813 0.597917 0.085 Uiso 0.204(6) 1 calc R . P C -2
C7T C 0.759(3) 1.142(2) 0.699(2) 0.103(9) Uani 0.204(6) 1 d D U P C -2
H7TA H 0.783521 1.181667 0.735425 0.124 Uiso 0.204(6) 1 calc R . P C -2
H7TB H 0.692056 1.175040 0.686426 0.124 Uiso 0.204(6) 1 calc R . P C -2
C8T C 0.736(3) 1.041(3) 0.755(3) 0.128(9) Uani 0.204(6) 1 d D U P C -2
H8TA H 0.670711 1.017688 0.747668 0.154 Uiso 0.204(6) 1 calc R . P C -2
H8TB H 0.727118 1.040943 0.822130 0.154 Uiso 0.204(6) 1 calc R . P C -2
O3 O 0.6072(2) 0.72714(18) 0.34453(17) 0.0355(6) Uani 1 1 d . . . . .
O3S O 0.9763(9) 0.7664(7) 0.5559(7) 0.135(4) Uani 0.607(9) 1 d D U P D 1
C9S C 1.0783(11) 0.8041(7) 0.4961(7) 0.106(4) Uani 0.607(9) 1 d D U P D 1
H9SA H 1.136377 0.751580 0.486895 0.127 Uiso 0.607(9) 1 calc R . P D 1
H9SB H 1.071197 0.837522 0.434880 0.127 Uiso 0.607(9) 1 calc R . P D 1
C10S C 1.0973(10) 0.8727(10) 0.5514(9) 0.112(4) Uani 0.607(9) 1 d D U P D 1
H10A H 1.121352 0.933982 0.510447 0.134 Uiso 0.607(9) 1 calc R . P D 1
H10B H 1.154140 0.844517 0.581386 0.134 Uiso 0.607(9) 1 calc R . P D 1
C11S C 0.9930(9) 0.8937(8) 0.6257(10) 0.101(4) Uani 0.607(9) 1 d D U P D 1
H11A H 1.004138 0.876075 0.688424 0.122 Uiso 0.607(9) 1 calc R . P D 1
H11B H 0.969718 0.963701 0.616433 0.122 Uiso 0.607(9) 1 calc R . P D 1
C12S C 0.9132(11) 0.8364(11) 0.6170(14) 0.147(5) Uani 0.607(9) 1 d D U P D 1
H12C H 0.860818 0.877528 0.588410 0.176 Uiso 0.607(9) 1 calc R . P D 1
H12D H 0.874354 0.802078 0.678394 0.176 Uiso 0.607(9) 1 calc R . P D 1
O3T O 0.959(3) 0.849(2) 0.542(2) 0.146(7) Uani 0.210(9) 1 d D U P C 2
C9T C 1.064(3) 0.840(4) 0.564(3) 0.149(8) Uani 0.210(9) 1 d D U P C 2
H9TA H 1.111908 0.889870 0.523552 0.179 Uiso 0.210(9) 1 calc R . P C 2
H9TB H 1.100626 0.774781 0.558776 0.179 Uiso 0.210(9) 1 calc R . P C 2
C10T C 1.027(3) 0.859(4) 0.668(3) 0.151(8) Uani 0.210(9) 1 d D U P C 2
H10C H 1.060381 0.807129 0.706661 0.181 Uiso 0.210(9) 1 calc R . P C 2
H10D H 1.052507 0.921944 0.671669 0.181 Uiso 0.210(9) 1 calc R . P C 2
C11T C 0.904(3) 0.862(2) 0.707(2) 0.124(8) Uani 0.210(9) 1 d D U P C 2
H11C H 0.869788 0.928498 0.702831 0.149 Uiso 0.210(9) 1 calc R . P C 2
H11D H 0.880670 0.827028 0.771480 0.149 Uiso 0.210(9) 1 calc R . P C 2
C12T C 0.887(3) 0.804(3) 0.634(2) 0.151(8) Uani 0.210(9) 1 d D U P C 2
H12E H 0.907531 0.733814 0.648542 0.182 Uiso 0.210(9) 1 calc R . P C 2
H12F H 0.811029 0.811649 0.632777 0.182 Uiso 0.210(9) 1 calc R . P C 2
O4 O 0.46679(17) 0.53677(16) 0.41443(15) 0.0244(5) Uani 1 1 d . . . . .
O5 O 0.70382(17) 0.53676(17) 0.35964(15) 0.0251(5) Uani 1 1 d . . . . .
N1 N 0.4787(2) 0.4784(2) 0.21023(19) 0.0295(6) Uani 1 1 d D U . . .
N2 N 0.7032(2) 0.3621(2) 0.23139(19) 0.0268(6) Uani 1 1 d . . . . .
N3 N 0.6232(3) 0.7901(2) 0.4968(2) 0.0389(8) Uani 1 1 d . . . . .
N4 N 0.2850(2) 0.4505(2) 0.43272(19) 0.0284(6) Uani 1 1 d . . . . .
N5 N 0.8766(2) 0.5489(2) 0.21277(19) 0.0289(7) Uani 1 1 d . . . . .
N6 N 0.8238(2) 0.7784(2) 0.1691(2) 0.0323(7) Uani 1 1 d . . . . .
C1 C 0.4084(3) 0.4141(3) 0.2172(3) 0.0373(9) Uani 1 1 d D U . . .
H1A H 0.410508 0.352468 0.255092 0.045 Uiso 0.53(2) 1 calc R . P E 1
H1B H 0.397989 0.364490 0.269932 0.045 Uiso 0.47(2) 1 calc R . P E 2
C2 C 0.3315(11) 0.4385(12) 0.1681(10) 0.057(4) Uani 0.53(2) 1 d D U P E 1
H2 H 0.281345 0.392684 0.172939 0.069 Uiso 0.53(2) 1 calc R . P E 1
C2A C 0.3487(13) 0.4117(13) 0.1559(11) 0.060(4) Uani 0.47(2) 1 d D U P E 2
H2A H 0.300935 0.362543 0.164373 0.072 Uiso 0.47(2) 1 calc R . P E 2
C3 C 0.3267(12) 0.5271(12) 0.1131(11) 0.062(4) Uani 0.53(2) 1 d D U P E 1
H3 H 0.273703 0.543217 0.080413 0.074 Uiso 0.53(2) 1 calc R . P E 1
C3A C 0.3641(14) 0.4861(14) 0.0817(10) 0.064(4) Uani 0.47(2) 1 d D U P E 2
H3A H 0.325747 0.490534 0.036733 0.077 Uiso 0.47(2) 1 calc R . P E 2
C4 C 0.4001(11) 0.5915(11) 0.1065(11) 0.059(4) Uani 0.53(2) 1 d D U P E 1
H4 H 0.399989 0.653123 0.068357 0.070 Uiso 0.53(2) 1 calc R . P E 1
C4A C 0.4351(13) 0.5537(13) 0.0733(10) 0.056(4) Uani 0.47(2) 1 d D U P E 2
H4A H 0.444440 0.605711 0.022752 0.068 Uiso 0.47(2) 1 calc R . P E 2
C5 C 0.4748(12) 0.5652(9) 0.1568(10) 0.036(3) Uani 0.53(2) 1 d D U P E 1
C5A C 0.4933(13) 0.5482(11) 0.1363(10) 0.034(3) Uani 0.47(2) 1 d D U P E 2
C6 C 0.5585(15) 0.6334(14) 0.1502(14) 0.034(3) Uani 0.53(2) 1 d D U P E 1
H6B H 0.592610 0.656829 0.083870 0.041 Uiso 0.53(2) 1 calc R . P E 1
H6A H 0.522727 0.690535 0.179654 0.041 Uiso 0.53(2) 1 calc R . P E 1
C6A C 0.572(2) 0.6224(19) 0.1288(17) 0.048(5) Uani 0.47(2) 1 d D U P E 2
H6AA H 0.619035 0.632913 0.064411 0.057 Uiso 0.47(2) 1 calc R . P E 2
H6AB H 0.531760 0.685033 0.142047 0.057 Uiso 0.47(2) 1 calc R . P E 2
C7 C 0.7660(3) 0.3768(3) 0.1433(2) 0.0307(8) Uani 1 1 d . . . . .
H7 H 0.761496 0.439077 0.107014 0.037 Uiso 1 1 calc R . . . .
C8 C 0.8365(3) 0.3051(3) 0.1038(3) 0.0397(9) Uani 1 1 d . . . . .
H8 H 0.879079 0.317241 0.041210 0.048 Uiso 1 1 calc R . . . .
C9 C 0.8438(4) 0.2146(3) 0.1578(3) 0.0501(11) Uani 1 1 d . . . . .
H9 H 0.892614 0.163941 0.133052 0.060 Uiso 1 1 calc R . . . .
C10 C 0.7793(3) 0.1996(3) 0.2474(3) 0.0423(10) Uani 1 1 d . . . . .
H10 H 0.782914 0.138218 0.285339 0.051 Uiso 1 1 calc R . . . .
C11 C 0.7083(3) 0.2752(3) 0.2824(2) 0.0308(8) Uani 1 1 d . . . . .
C12 C 0.6333(3) 0.2624(3) 0.3808(2) 0.0327(8) Uani 1 1 d . . . . .
H12A H 0.588607 0.207497 0.388789 0.039 Uiso 1 1 calc R . . . .
H12B H 0.676728 0.245665 0.425659 0.039 Uiso 1 1 calc R . . . .
C13 C 0.6404(4) 0.8186(3) 0.5701(3) 0.0487(11) Uani 1 1 d . . . . .
H13 H 0.645199 0.770363 0.621580 0.058 Uiso 1 1 calc R . . . .
C14 C 0.6517(4) 0.9141(3) 0.5757(3) 0.0520(12) Uani 1 1 d . . . . .
H14 H 0.663627 0.930855 0.629471 0.062 Uiso 1 1 calc R . . . .
C15 C 0.6451(4) 0.9839(3) 0.5011(3) 0.0526(12) Uani 1 1 d . . . . .
H15 H 0.652675 1.050292 0.501989 0.063 Uiso 1 1 calc R . . . .
C16 C 0.6274(4) 0.9559(3) 0.4258(3) 0.0450(10) Uani 1 1 d . . . . .
H16 H 0.622542 1.002862 0.373459 0.054 Uiso 1 1 calc R . . . .
C17 C 0.6164(3) 0.8581(3) 0.4258(3) 0.0320(8) Uani 1 1 d . . . . .
C18 C 0.5955(3) 0.8272(3) 0.3435(3) 0.0403(9) Uani 1 1 d . . . . .
H18A H 0.521591 0.850815 0.341522 0.048 Uiso 1 1 calc R . . . .
H18B H 0.645370 0.858630 0.286043 0.048 Uiso 1 1 calc R . . . .
C19 C 0.1991(3) 0.4037(3) 0.4361(2) 0.0363(9) Uani 1 1 d . . . . .
H19 H 0.194362 0.338202 0.466470 0.044 Uiso 1 1 calc R . . . .
C20 C 0.1179(3) 0.4456(3) 0.3980(3) 0.0470(11) Uani 1 1 d . . . . .
H20 H 0.058263 0.410320 0.402863 0.056 Uiso 1 1 calc R . . . .
C21 C 0.1252(4) 0.5397(4) 0.3527(4) 0.0572(13) Uani 1 1 d . . . . .
H21 H 0.071332 0.570295 0.324537 0.069 Uiso 1 1 calc R . . . .
C22 C 0.2120(3) 0.5889(3) 0.3488(3) 0.0464(10) Uani 1 1 d . . . . .
H22 H 0.218511 0.653992 0.317722 0.056 Uiso 1 1 calc R . . . .
C23 C 0.2897(3) 0.5431(3) 0.3905(2) 0.0304(8) Uani 1 1 d . . . . .
C24 C 0.3824(3) 0.5974(3) 0.3921(2) 0.0301(8) Uani 1 1 d . . . . .
H24A H 0.409767 0.636683 0.330278 0.036 Uiso 1 1 calc R . . . .
H24B H 0.355894 0.642778 0.437997 0.036 Uiso 1 1 calc R . . . .
C25 C 0.9551(3) 0.5531(3) 0.1318(2) 0.0335(8) Uani 1 1 d . . . . .
H25 H 0.953940 0.607984 0.085158 0.040 Uiso 1 1 calc R . . . .
C26 C 1.0362(3) 0.4818(3) 0.1138(3) 0.0366(9) Uani 1 1 d . . . . .
H26 H 1.089964 0.487255 0.055969 0.044 Uiso 1 1 calc R . . . .
C27 C 1.0381(3) 0.4022(3) 0.1813(3) 0.0363(9) Uani 1 1 d . . . . .
H27 H 1.093708 0.351878 0.170834 0.044 Uiso 1 1 calc R . . . .
C28 C 0.9591(3) 0.3963(3) 0.2639(2) 0.0323(8) Uani 1 1 d . . . . .
H28 H 0.958821 0.341795 0.311158 0.039 Uiso 1 1 calc R . . . .
C29 C 0.8788(3) 0.4718(3) 0.2772(2) 0.0261(7) Uani 1 1 d . . . . .
C30 C 0.7917(3) 0.4713(3) 0.3677(2) 0.0278(8) Uani 1 1 d . . . . .
H30A H 0.766748 0.404873 0.389589 0.033 Uiso 1 1 calc R . . . .
H30B H 0.821809 0.488260 0.415069 0.033 Uiso 1 1 calc R . . . .
C31 C 0.8166(4) 0.7478(4) -0.0150(3) 0.0583(13) Uani 1 1 d . . . . .
H31A H 0.893313 0.729169 -0.036942 0.087 Uiso 1 1 calc GR . . . .
H31B H 0.790138 0.779119 -0.067999 0.087 Uiso 1 1 calc GR . . . .
H31C H 0.777721 0.689648 0.015341 0.087 Uiso 1 1 calc GR . . . .
C32 C 0.6520(4) 0.8858(3) 0.0916(3) 0.0464(10) Uani 1 1 d . . . . .
H32A H 0.604149 0.834677 0.126267 0.070 Uiso 1 1 calc GR . . . .
H32B H 0.636442 0.910208 0.032010 0.070 Uiso 1 1 calc GR . . . .
H32C H 0.640880 0.939190 0.127739 0.070 Uiso 1 1 calc GR . . . .
C33 C 0.8771(4) 0.9394(4) 0.0053(4) 0.0714(16) Uani 1 1 d . . . . .
H33A H 0.858530 0.993419 0.041251 0.107 Uiso 1 1 calc GR . . . .
H33B H 0.862636 0.960603 -0.055160 0.107 Uiso 1 1 calc GR . . . .
H33C H 0.953377 0.918903 -0.004117 0.107 Uiso 1 1 calc GR . . . .
C34 C 0.9037(4) 0.9392(3) 0.2316(3) 0.0486(11) Uani 1 1 d . . . . .
H34A H 0.919863 0.979657 0.170219 0.073 Uiso 1 1 calc GR . . . .
H34B H 0.954838 0.949411 0.264413 0.073 Uiso 1 1 calc GR . . . .
H34C H 0.830762 0.957070 0.267451 0.073 Uiso 1 1 calc GR . . . .
C35 C 1.0588(3) 0.7801(3) 0.1516(3) 0.0483(11) Uani 1 1 d . . . . .
H35A H 1.072882 0.709898 0.151650 0.072 Uiso 1 1 calc GR . . . .
H35B H 1.106318 0.802775 0.181697 0.072 Uiso 1 1 calc GR . . . .
H35C H 1.072010 0.813738 0.087470 0.072 Uiso 1 1 calc GR . . . .
C36 C 0.8958(3) 0.7378(3) 0.3373(3) 0.0406(9) Uani 1 1 d . . . . .
H36A H 0.824728 0.755963 0.376467 0.061 Uiso 1 1 calc GR . . . .
H36B H 0.950953 0.753037 0.363599 0.061 Uiso 1 1 calc GR . . . .
H36C H 0.901934 0.667875 0.334803 0.061 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mn2 3.2108(11) . ?
Mn1 Ca1 3.4440(11) . ?
Mn1 Ca1 3.4790(12) 2_666 ?
Mn1 O1 2.159(2) . ?
Mn1 O2 2.119(2) . ?
Mn1 O4 2.144(2) . ?
Mn1 O5 2.220(2) . ?
Mn1 N1 2.317(3) . ?
Mn1 N2 2.288(3) . ?
Mn2 O1 2.081(2) . ?
Mn2 O3 2.088(2) . ?
Mn2 O5 2.210(2) . ?
Mn2 N5 2.344(3) . ?
Mn2 N6 2.119(3) . ?
Ca1 O2 2.299(2) . ?
Ca1 O3 2.334(3) 2_666 ?
Ca1 O4 2.384(2) 2_666 ?
Ca1 O4 2.412(2) . ?
Ca1 O5 2.402(2) 2_666 ?
Ca1 N3 2.711(3) 2_666 ?
Ca1 N4 2.550(3) . ?
Si1 N6 1.686(3) . ?
Si1 C34 1.886(4) . ?
Si1 C35 1.888(4) . ?
Si1 C36 1.869(4) . ?
Si2 N6 1.695(3) . ?
Si2 C31 1.878(4) . ?
Si2 C32 1.872(4) . ?
Si2 C33 1.876(5) . ?
O1 C6 1.36(2) . ?
O1 C6A 1.42(3) . ?
O1S C1S 1.439(6) . ?
O1S C4S 1.456(8) . ?
O1S C4T 1.471(12) . ?
C1S C2S 1.495(7) . ?
C2S C3S 1.511(7) . ?
C3S C4S 1.465(10) . ?
C3S C4T 1.639(15) . ?
O2 C12 1.386(4) . ?
O2S C5S 1.383(9) . ?
O2S C8S 1.461(9) . ?
C5S C6S 1.513(12) . ?
C6S C7S 1.452(11) . ?
C7S C8S 1.547(12) . ?
O2T C5T 1.509(13) . ?
O2T C6T 1.501(13) . ?
C5T C8T 1.589(19) . ?
C5T C11T 1.76(4) . ?
C6T C7T 1.532(19) . ?
C7T C8T 1.527(19) . ?
O3 C18 1.391(4) . ?
O3S C9S 1.474(11) . ?
O3S C12S 1.484(11) . ?
C9S C10S 1.472(13) . ?
C10S C11S 1.533(13) . ?
C11S C12S 1.438(13) . ?
O3T C9T 1.489(14) . ?
O3T C12T 1.519(14) . ?
C9T C10T 1.576(19) . ?
C10T C11T 1.544(19) . ?
C11T C12T 1.566(19) . ?
O4 C24 1.395(4) . ?
O5 C30 1.403(4) . ?
N1 C1 1.332(5) . ?
N1 C5 1.340(12) . ?
N1 C5A 1.334(13) . ?
N2 C7 1.346(4) . ?
N2 C11 1.327(4) . ?
N3 C13 1.335(5) . ?
N3 C17 1.323(5) . ?
N4 C19 1.350(5) . ?
N4 C23 1.339(5) . ?
N5 C25 1.352(4) . ?
N5 C29 1.326(5) . ?
C1 C2 1.396(13) . ?
C1 C2A 1.387(14) . ?
C2 C3 1.373(13) . ?
C2A C3A 1.377(14) . ?
C3 C4 1.363(12) . ?
C3A C4A 1.367(13) . ?
C4 C5 1.387(12) . ?
C4A C5A 1.374(13) . ?
C5 C6 1.506(13) . ?
C5A C6A 1.513(15) . ?
C7 C8 1.377(5) . ?
C8 C9 1.391(6) . ?
C9 C10 1.372(6) . ?
C10 C11 1.397(5) . ?
C11 C12 1.525(5) . ?
C13 C14 1.384(6) . ?
C14 C15 1.375(6) . ?
C15 C16 1.364(6) . ?
C16 C17 1.395(5) . ?
C17 C18 1.502(5) . ?
C19 C20 1.377(6) . ?
C20 C21 1.373(6) . ?
C21 C22 1.377(6) . ?
C22 C23 1.386(5) . ?
C23 C24 1.514(5) . ?
C25 C26 1.369(5) . ?
C26 C27 1.377(6) . ?
C27 C28 1.371(5) . ?
C28 C29 1.397(5) . ?
C29 C30 1.510(5) . ?

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
Mn2 Mn1 Ca1 63.38(2) . 2_666 ?
Mn2 Mn1 Ca1 129.51(2) . . ?
Ca1 Mn1 Ca1 66.13(3) . 2_666 ?
O1 Mn1 Mn2 39.87(6) . . ?
O1 Mn1 Ca1 96.00(7) . 2_666 ?
O1 Mn1 Ca1 151.57(7) . . ?
O1 Mn1 O5 82.89(9) . . ?
O1 Mn1 N1 73.14(10) . . ?
O1 Mn1 N2 93.51(10) . . ?
O2 Mn1 Mn2 140.95(7) . . ?
O2 Mn1 Ca1 92.77(7) . 2_666 ?
O2 Mn1 Ca1 40.70(6) . . ?
O2 Mn1 O1 167.72(9) . . ?
O2 Mn1 O4 84.33(9) . . ?
O2 Mn1 O5 97.82(9) . . ?
O2 Mn1 N1 106.95(10) . . ?
O2 Mn1 N2 74.23(10) . . ?
O4 Mn1 Mn2 94.97(7) . . ?
O4 Mn1 Ca1 43.90(6) . . ?
O4 Mn1 Ca1 42.41(6) . 2_666 ?
O4 Mn1 O1 107.94(9) . . ?
O4 Mn1 O5 85.57(8) . . ?
O4 Mn1 N1 95.74(9) . . ?
O4 Mn1 N2 158.54(10) . . ?
O5 Mn1 Mn2 43.43(6) . . ?
O5 Mn1 Ca1 43.20(6) . 2_666 ?
O5 Mn1 Ca1 96.20(6) . . ?
O5 Mn1 N1 155.22(10) . . ?
O5 Mn1 N2 97.82(9) . . ?
N1 Mn1 Mn2 111.95(8) . . ?
N1 Mn1 Ca1 132.23(7) . 2_666 ?
N1 Mn1 Ca1 101.86(8) . . ?
N2 Mn1 Mn2 102.06(8) . . ?
N2 Mn1 Ca1 137.68(7) . 2_666 ?
N2 Mn1 Ca1 114.67(8) . . ?
N2 Mn1 N1 89.96(10) . . ?
O1 Mn2 O3 99.06(10) . . ?
O1 Mn2 O5 84.93(9) . . ?
O1 Mn2 N5 93.65(10) . . ?
O1 Mn2 N6 123.10(11) . . ?
O3 Mn2 O5 81.74(9) . . ?
O3 Mn2 N5 149.42(11) . . ?
O3 Mn2 N6 104.37(11) . . ?
O5 Mn2 N5 71.77(9) . . ?
N6 Mn2 O5 148.84(11) . . ?
N6 Mn2 N5 91.42(11) . . ?
O2 Ca1 O3 114.65(9) . 2_666 ?
O2 Ca1 O4 93.49(9) . 2_666 ?
O2 Ca1 O4 74.79(8) . . ?
O2 Ca1 O5 167.53(9) . 2_666 ?
O2 Ca1 N3 77.63(9) . 2_666 ?
O2 Ca1 N4 100.53(9) . . ?
O3 Ca1 O4 87.33(9) 2_666 2_666 ?
O3 Ca1 O4 161.65(8) 2_666 . ?
O3 Ca1 O5 72.88(8) 2_666 2_666 ?
O3 Ca1 N3 64.06(9) 2_666 2_666 ?
O3 Ca1 N4 123.88(10) 2_666 . ?
O4 Ca1 O4 76.10(9) 2_666 . ?
O4 Ca1 O5 76.54(8) 2_666 2_666 ?
O4 Ca1 N3 134.28(9) . 2_666 ?
O4 Ca1 N3 141.64(10) 2_666 2_666 ?
O4 Ca1 N4 134.18(9) 2_666 . ?
O4 Ca1 N4 66.22(9) . . ?
O5 Ca1 O4 95.29(8) 2_666 . ?
O5 Ca1 N3 114.83(9) 2_666 2_666 ?
O5 Ca1 N4 81.80(9) 2_666 . ?
N4 Ca1 N3 84.15(10) . 2_666 ?
N6 Si1 C34 114.03(18) . . ?
N6 Si1 C35 114.52(17) . . ?
N6 Si1 C36 110.25(17) . . ?
C34 Si1 C35 105.6(2) . . ?
C36 Si1 C34 105.22(19) . . ?
C36 Si1 C35 106.5(2) . . ?
N6 Si2 C31 110.71(19) . . ?
N6 Si2 C32 112.45(17) . . ?
N6 Si2 C33 115.4(2) . . ?
C32 Si2 C31 107.3(2) . . ?
C32 Si2 C33 105.2(2) . . ?
C33 Si2 C31 105.1(3) . . ?
Mn2 O1 Mn1 98.43(9) . . ?
C6 O1 Mn1 115.7(7) . . ?
C6 O1 Mn2 127.7(7) . . ?
C6A O1 Mn1 119.9(8) . . ?
C6A O1 Mn2 135.2(9) . . ?
C1S O1S C4S 108.1(5) . . ?
C1S O1S C4T 100.6(8) . . ?
O1S C1S C2S 105.0(4) . . ?
C1S C2S C3S 103.1(5) . . ?
C2S C3S C4T 103.4(6) . . ?
C4S C3S C2S 100.0(5) . . ?
O1S C4S C3S 105.1(6) . . ?
O1S C4T C3S 96.3(8) . . ?
Mn1 O2 Ca1 102.36(10) . . ?
C12 O2 Mn1 120.5(2) . . ?
C12 O2 Ca1 137.1(2) . . ?
C5S O2S C8S 113.1(8) . . ?
O2S C5S C6S 105.9(8) . . ?
C7S C6S C5S 108.2(8) . . ?
C6S C7S C8S 104.7(8) . . ?
O2S C8S C7S 104.0(8) . . ?
C6T O2T C5T 108.4(16) . . ?
O2T C5T C8T 108.2(17) . . ?
O2T C5T C11T 103.5(19) . . ?
C8T C5T C11T 144(2) . . ?
O2T C6T C7T 105.8(16) . . ?
C8T C7T C6T 111.4(18) . . ?
C7T C8T C5T 100.6(17) . . ?
Mn2 O3 Ca1 105.46(11) . 2_666 ?
C18 O3 Mn2 121.8(2) . . ?
C18 O3 Ca1 124.3(2) . 2_666 ?
C9S O3S C12S 112.0(9) . . ?
C10S C9S O3S 101.3(8) . . ?
C9S C10S C11S 109.1(9) . . ?
C12S C11S C10S 107.6(9) . . ?
C11S C12S O3S 103.6(9) . . ?
C9T O3T C12T 101.2(19) . . ?
O3T C9T C10T 101.5(17) . . ?
C11T C10T C9T 111.1(17) . . ?
C10T C11T C5T 114(3) . . ?
C10T C11T C12T 95.2(17) . . ?
C12T C11T C5T 116(3) . . ?
O3T C12T C11T 104.5(19) . . ?
Mn1 O4 Ca1 100.25(9) . 2_666 ?
Mn1 O4 Ca1 98.03(9) . . ?
Ca1 O4 Ca1 103.91(9) 2_666 . ?
C24 O4 Mn1 119.27(19) . . ?
C24 O4 Ca1 118.1(2) . . ?
C24 O4 Ca1 114.31(19) . 2_666 ?
Mn1 O5 Ca1 97.57(9) . 2_666 ?
Mn2 O5 Mn1 92.90(9) . . ?
Mn2 O5 Ca1 99.47(9) . 2_666 ?
C30 O5 Mn1 113.21(19) . . ?
C30 O5 Mn2 118.53(19) . . ?
C30 O5 Ca1 128.07(18) . 2_666 ?
C1 N1 Mn1 127.3(2) . . ?
C1 N1 C5 119.9(6) . . ?
C1 N1 C5A 116.6(7) . . ?
C5 N1 Mn1 111.2(6) . . ?
C5A N1 Mn1 116.0(7) . . ?
C7 N2 Mn1 125.7(2) . . ?
C11 N2 Mn1 115.1(2) . . ?
C11 N2 C7 119.1(3) . . ?
C13 N3 Ca1 128.7(3) . 2_666 ?
C17 N3 Ca1 113.5(2) . 2_666 ?
C17 N3 C13 117.3(3) . . ?
C19 N4 Ca1 125.5(3) . . ?
C23 N4 Ca1 116.4(2) . . ?
C23 N4 C19 117.4(3) . . ?
C25 N5 Mn2 125.5(3) . . ?
C29 N5 Mn2 116.5(2) . . ?
C29 N5 C25 117.9(3) . . ?
Si1 N6 Mn2 115.40(17) . . ?
Si1 N6 Si2 127.89(19) . . ?
Si2 N6 Mn2 116.61(16) . . ?
N1 C1 C2 119.1(7) . . ?
N1 C1 C2A 127.0(8) . . ?
C3 C2 C1 121.6(11) . . ?
C3A C2A C1 114.6(12) . . ?
C4 C3 C2 118.3(10) . . ?
C4A C3A C2A 119.5(11) . . ?
C3 C4 C5 118.7(10) . . ?
C3A C4A C5A 121.6(11) . . ?
N1 C5 C4 122.5(10) . . ?
N1 C5 C6 117.1(11) . . ?
C4 C5 C6 120.4(12) . . ?
N1 C5A C4A 120.6(12) . . ?
N1 C5A C6A 116.8(14) . . ?
C4A C5A C6A 122.5(14) . . ?
O1 C6 C5 113.8(13) . . ?
O1 C6A C5A 112.2(17) . . ?
N2 C7 C8 122.5(3) . . ?
C7 C8 C9 118.4(4) . . ?
C10 C9 C8 118.9(4) . . ?
C9 C10 C11 119.6(4) . . ?
N2 C11 C10 121.4(3) . . ?
N2 C11 C12 116.6(3) . . ?
C10 C11 C12 122.0(3) . . ?
O2 C12 C11 113.0(3) . . ?
N3 C13 C14 124.1(4) . . ?
C15 C14 C13 118.0(4) . . ?
C16 C15 C14 118.6(4) . . ?
C15 C16 C17 119.9(4) . . ?
N3 C17 C16 122.1(4) . . ?
N3 C17 C18 117.9(3) . . ?
C16 C17 C18 120.0(3) . . ?
O3 C18 C17 113.7(3) . . ?
N4 C19 C20 123.6(4) . . ?
C21 C20 C19 118.4(4) . . ?
C20 C21 C22 118.9(4) . . ?
C21 C22 C23 119.7(4) . . ?
N4 C23 C22 122.0(3) . . ?
N4 C23 C24 117.3(3) . . ?
C22 C23 C24 120.7(4) . . ?
O4 C24 Ca1 42.44(14) . 2_666 ?
O4 C24 C23 113.6(3) . . ?
C23 C24 Ca1 149.1(2) . 2_666 ?
N5 C25 C26 123.1(4) . . ?
C25 C26 C27 118.6(3) . . ?
C28 C27 C26 119.3(4) . . ?
C27 C28 C29 118.9(4) . . ?
N5 C29 C28 122.2(3) . . ?
N5 C29 C30 116.3(3) . . ?
C28 C29 C30 121.5(3) . . ?
O5 C30 C29 112.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2032643'
loop_
_audit_author_name
_audit_author_address
'Michael Zdilla'
;Temple University
United States of America
;
_audit_update_record             
;
2020-09-18 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H96 Ca Mn5 N12 O10 Si4, 2(C4 H8 O)'
_chemical_formula_sum            'C80 H112 Ca Mn5 N12 O12 Si4'
_chemical_formula_weight         1860.95
_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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.598(4)
_cell_length_b                   16.828(4)
_cell_length_c                   43.150(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.079(5)
_cell_angle_gamma                90
_cell_volume                     11324(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.546
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.5360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0815 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.7199.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3892
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            50837
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        20.936
_diffrn_reflns_theta_max         20.936
_diffrn_reflns_theta_min         1.535
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX II DUO'
_diffrn_measurement_method       'φ, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7754
_reflns_number_total             11966
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         11966
_refine_ls_number_restraints     730
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1030P)²+19.0916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1896
_refine_special_details          
;Due to extensively disorderd THF solvent and likely desolvation,
the data were relatively poor, but good enough for compound 
identification and atom assignment. Squeeze was employed for
solvent flattening to improve the refinement.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1S-C1S = O1T-C1T = O1T-C4T = O1S-C4S
 1.45 with sigma of 0.02
 C2S-C1S = C2T-C1T = C3S-C2S = C3T-C2T = C4T-C3T = C4S-C3S
 1.54 with sigma of 0.02
 O2T-C8T = O2S-C8S = O2T-C5T = O2S-C5S
 1.45 with sigma of 0.02
 C8S-C7S = C8T-C7T = C7T-C6T = C7S-C6S = C6T-C5T = C6S-C5S
 1.54 with sigma of 0.02
 N7-C37 = N7A-C37A = N7A-C41A = N7-C41
 1.34 with sigma of 0.02
 C41A-C40A = C41-C40 = C40A-C39A = C40-C39 = C39A-C38A = C39-C38 = C38A-C37A =
 C38-C37
 1.39 with sigma of 0.02
 C42A-C41A = C42-C41
 1.5 with sigma of 0.02
 O7-C42A = O7-C42
 1.45 with sigma of 0.02
 Mn2-N7 = Mn2-N7A
 2.27 with sigma of 0.02
 C1T-C4T
 2.29 with sigma of 0.04
 C4S-C1S
 2.29 with sigma of 0.04
 O1S-C2S
 2.44 with sigma of 0.04
 O1S-C3S
 2.44 with sigma of 0.04
 O1T-C2T
 2.44 with sigma of 0.04
 O1T-C3T
 2.44 with sigma of 0.04
 C1T-C3T
 2.52 with sigma of 0.04
 C2T-C4T
 2.52 with sigma of 0.04
 C4S-C2S
 2.52 with sigma of 0.04
 C3S-C1S
 2.52 with sigma of 0.04
 O2S-C7S
 2.44 with sigma of 0.04
 O2S-C6S
 2.44 with sigma of 0.04
 O2T-C6T
 2.44 with sigma of 0.04
 O2T-C7T
 2.44 with sigma of 0.04
 C8T-C5T
 2.29 with sigma of 0.04
 C8S-C5S
 2.29 with sigma of 0.04
 C8T-C6T
 2.52 with sigma of 0.04
 C7T-C5T
 2.52 with sigma of 0.04
 C5S-C7S
 2.52 with sigma of 0.04
 C6S-C8S
 2.52 with sigma of 0.04
 C41A-C37A
 2.32 with sigma of 0.04
 C41-C37
 2.32 with sigma of 0.04
 N7A-C40A
 2.36 with sigma of 0.04
 N7A-C38A
 2.36 with sigma of 0.04
 N7-C40
 2.36 with sigma of 0.04
 N7-C38
 2.36 with sigma of 0.04
 C41A-C39A
 2.41 with sigma of 0.04
 C40A-C38A
 2.41 with sigma of 0.04
 C39A-C37A
 2.41 with sigma of 0.04
 C37-C39
 2.41 with sigma of 0.04
 C38-C40
 2.41 with sigma of 0.04
 C39-C41
 2.41 with sigma of 0.04
 C42A-C40A
 2.5 with sigma of 0.04
 C42-C40
 2.5 with sigma of 0.04
 N7A-C42A
 2.46 with sigma of 0.04
 C42-N7
 2.46 with sigma of 0.04
3. Rigid bond restraints
 O1S, O1T, C1S, C1T, C2S, C2T, C3S, C3T, C4S, C4T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2S, O2T, C5S, C5T, C6S, C6T, C7S, C7T, C8S, C8T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C37, C38, C39, C40, C41, C42, C37A, C38A, N7A, C42A, C40A, C39A, C41A, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1S \\sim O1T \\sim C1S \\sim C1T \\sim C2S \\sim C2T \\sim C3S \\sim C3T \\sim
C4S \\sim C4T: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O2S \\sim O2T \\sim C5S \\sim C5T \\sim C6S \\sim C6T \\sim C7S \\sim C7T \\sim
C8S \\sim C8T: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
N7 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C37A \\sim
C38A \\sim N7A \\sim C42A \\sim C40A \\sim C39A \\sim C41A \\sim O7: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N7) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(N7A) \\sim Ueq, Uanis(C42A)
\\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C41A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(O1T)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(C3T)=
 Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=1-FVAR(1)
 Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=FVAR(1)
 Sof(O2T)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=Sof(C6T)=Sof(H6TA)=Sof(H6TB)=Sof(C7T)=
 Sof(H7TA)=Sof(H7TB)=Sof(C8T)=Sof(H8TA)=Sof(H8TB)=1-FVAR(2)
 Sof(O2S)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(C7S)=
 Sof(H7SA)=Sof(H7SB)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=FVAR(2)
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(N7A)=Sof(C42A)=Sof(H42C)=
 Sof(H42D)=Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=Sof(C41A)=1-FVAR(3)
 Sof(N7)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(H40)=Sof(C41)=Sof(C42)=Sof(H42A)=Sof(H42B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C1T(H1TA,H1TB), C2S(H2SA,H2SB), C2T(H2TA,H2TB), C3S(H3SA,
 H3SB), C3T(H3TA,H3TB), C4S(H4SA,H4SB), C4T(H4TA,H4TB), C5S(H5SA,H5SB),
 C5T(H5TA,H5TB), C6(H6A,H6B), C6S(H6SA,H6SB), C6T(H6TA,H6TB), C7S(H7SA,H7SB),
 C7T(H7TA,H7TB), C8S(H8SA,H8SB), C8T(H8TA,H8TB), C12(H12A,H12B), C18(H18A,H18B),
  C24(H24A,H24B), C30(H30A,H30B), C36(H36A,H36B), C42(H42A,H42B), C48(H48A,
 H48B), C54(H54A,H54B), C60(H60A,H60B), C42A(H42C,H42D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34),
 C37(H37), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C46(H46),
  C49(H49), C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57),
 C58(H58), C37A(H37A), C38A(H38A), C40A(H40A), C39A(H39A)
6.c Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.50029(8) 0.80418(7) 0.32609(3) 0.0322(4) Uani 1 1 d . . . . .
Mn2 Mn 0.38985(8) 0.56053(7) 0.41086(3) 0.0279(3) Uani 1 1 d D . . . .
Mn3 Mn 0.35903(8) 0.66773(7) 0.34832(2) 0.0288(3) Uani 1 1 d . . . . .
Mn4 Mn 0.62712(8) 0.90262(7) 0.37538(3) 0.0333(4) Uani 1 1 d . . . . .
Mn5 Mn 0.20313(8) 0.54634(7) 0.37380(3) 0.0317(4) Uani 1 1 d . . . . .
Ca1 Ca 0.54574(10) 0.71051(9) 0.39744(3) 0.0267(4) Uani 1 1 d . . . . .
Si1 Si 0.70756(17) 1.03471(16) 0.42389(6) 0.0451(7) Uani 1 1 d . . . . .
Si2 Si 0.80390(18) 1.00494(17) 0.36508(6) 0.0495(7) Uani 1 1 d . . . . .
Si3 Si 0.09249(17) 0.45898(16) 0.31936(6) 0.0445(7) Uani 1 1 d . . . . .
Si4 Si 0.14208(16) 0.35644(15) 0.37322(6) 0.0399(7) Uani 1 1 d . . . . .
O1 O 0.3662(3) 0.7736(3) 0.32285(11) 0.0346(14) Uani 1 1 d . . . . .
O1S O 0.986(3) 0.815(3) 0.5272(9) 0.166(9) Uani 0.307(16) 1 d D U P A 1
O1T O 0.9481(9) 0.8202(13) 0.5112(5) 0.159(6) Uani 0.693(16) 1 d D U P A 2
O2 O 0.6291(4) 0.8537(3) 0.33081(12) 0.0400(15) Uani 1 1 d . . . . .
O2S O 0.0778(9) 0.8825(8) 0.2735(3) 0.127(5) Uani 0.724(11) 1 d D U P B 1
O2T O -0.008(4) 0.803(3) 0.2892(12) 0.145(10) Uani 0.276(11) 1 d D U P B 2
O3 O 0.3912(3) 0.6850(3) 0.39719(10) 0.0235(12) Uani 1 1 d . . . . .
O4 O 0.6495(3) 0.8103(3) 0.40624(11) 0.0312(14) Uani 1 1 d . . . . .
O5 O 0.5027(3) 0.6839(3) 0.34380(11) 0.0291(13) Uani 1 1 d . . . . .
O6 O 0.2545(3) 0.5431(3) 0.41889(11) 0.0314(14) Uani 1 1 d . . . . .
O7 O 0.5237(3) 0.5717(3) 0.40644(11) 0.0302(13) Uani 1 1 d D U . . .
O8 O 0.3424(3) 0.5399(3) 0.36349(11) 0.0296(13) Uani 1 1 d . . . . .
O9 O 0.4982(3) 0.8442(3) 0.37349(11) 0.0289(13) Uani 1 1 d . . . . .
O10 O 0.2250(3) 0.6615(3) 0.35619(11) 0.0344(14) Uani 1 1 d . . . . .
N1 N 0.4305(5) 0.9063(4) 0.30135(14) 0.0376(18) Uani 1 1 d . . . . .
N2 N 0.5713(6) 0.7791(4) 0.28084(15) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.4628(5) 0.7673(4) 0.44456(13) 0.0302(17) Uani 1 1 d . . . . .
N4 N 0.6620(4) 0.6812(4) 0.44221(15) 0.0330(17) Uani 1 1 d . . . . .
N5 N 0.6693(4) 0.6559(4) 0.36255(14) 0.0310(17) Uani 1 1 d . . . . .
N6 N 0.3683(4) 0.5827(4) 0.46273(14) 0.0297(17) Uani 1 1 d . . . . .
N7 N 0.4316(12) 0.4327(8) 0.4173(7) 0.026(2) Uani 0.54(4) 1 d D U P C 1
N8 N 0.3571(4) 0.5904(4) 0.30454(14) 0.0330(17) Uani 1 1 d . . . . .
N9 N 0.5263(5) 0.9997(4) 0.36673(15) 0.0386(18) Uani 1 1 d . . . . .
N10 N 0.0862(5) 0.6222(4) 0.38875(16) 0.0376(18) Uani 1 1 d . . . . .
N11 N 0.7210(4) 0.9912(4) 0.38837(15) 0.0360(18) Uani 1 1 d . . . . .
N12 N 0.1414(4) 0.4455(4) 0.35451(15) 0.0405(19) Uani 1 1 d . . . . .
C1 C 0.4705(7) 0.9713(6) 0.28929(19) 0.048(3) Uani 1 1 d . . . . .
H1 H 0.531113 0.976009 0.290985 0.057 Uiso 1 1 calc R . . . .
C1S C 1.013(4) 0.747(2) 0.5084(14) 0.164(9) Uani 0.307(16) 1 d D U P A 1
H1SA H 0.963503 0.722641 0.497473 0.197 Uiso 0.307(16) 1 calc R . P A 1
H1SB H 1.041429 0.706009 0.521564 0.197 Uiso 0.307(16) 1 calc R . P A 1
C1T C 1.0185(14) 0.792(2) 0.5335(5) 0.154(8) Uani 0.693(16) 1 d D U P A 2
H1TA H 1.030183 0.831519 0.549924 0.185 Uiso 0.693(16) 1 calc R . P A 2
H1TB H 1.002223 0.740773 0.543398 0.185 Uiso 0.693(16) 1 calc R . P A 2
C2 C 0.4233(8) 1.0301(6) 0.2747(2) 0.054(3) Uani 1 1 d . . . . .
H2 H 0.452044 1.074506 0.266154 0.064 Uiso 1 1 calc R . . . .
C2S C 1.077(3) 0.781(3) 0.4850(13) 0.150(10) Uani 0.307(16) 1 d D U P A 1
H2SA H 1.071095 0.752683 0.464886 0.180 Uiso 0.307(16) 1 calc R . P A 1
H2SB H 1.136504 0.774905 0.492880 0.180 Uiso 0.307(16) 1 calc R . P A 1
C2T C 1.0958(12) 0.7807(14) 0.5132(6) 0.144(7) Uani 0.693(16) 1 d D U P A 2
H2TA H 1.099362 0.725147 0.505799 0.172 Uiso 0.693(16) 1 calc R . P A 2
H2TB H 1.149241 0.793765 0.524849 0.172 Uiso 0.693(16) 1 calc R . P A 2
C3 C 0.3354(8) 1.0257(6) 0.27218(19) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.302959 1.067123 0.262658 0.059 Uiso 1 1 calc R . . . .
C3S C 1.052(4) 0.870(3) 0.4816(13) 0.143(10) Uani 0.307(16) 1 d D U P A 1
H3SA H 1.103326 0.904366 0.483479 0.172 Uiso 0.307(16) 1 calc R . P A 1
H3SB H 1.023455 0.880110 0.461254 0.172 Uiso 0.307(16) 1 calc R . P A 1
C3T C 1.0822(13) 0.8383(18) 0.4857(6) 0.143(7) Uani 0.693(16) 1 d D U P A 2
H3TA H 1.126029 0.880839 0.486191 0.172 Uiso 0.693(16) 1 calc R . P A 2
H3TB H 1.085526 0.809602 0.465761 0.172 Uiso 0.693(16) 1 calc R . P A 2
C4 C 0.2973(7) 0.9614(6) 0.28360(19) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.236644 0.956702 0.281964 0.057 Uiso 1 1 calc R . . . .
C4S C 0.990(4) 0.886(3) 0.5083(14) 0.153(9) Uani 0.307(16) 1 d D U P A 1
H4SA H 1.010601 0.931638 0.520939 0.184 Uiso 0.307(16) 1 calc R . P A 1
H4SB H 0.932079 0.899344 0.499854 0.184 Uiso 0.307(16) 1 calc R . P A 1
C4T C 0.9929(15) 0.8729(18) 0.4899(7) 0.162(8) Uani 0.693(16) 1 d D U P A 2
H4TA H 0.996874 0.927243 0.498673 0.194 Uiso 0.693(16) 1 calc R . P A 2
H4TB H 0.961720 0.875636 0.469769 0.194 Uiso 0.693(16) 1 calc R . P A 2
C5 C 0.3450(7) 0.9002(5) 0.29804(17) 0.039(2) Uani 1 1 d . . . . .
C5S C 0.0157(16) 0.8452(12) 0.2928(5) 0.119(6) Uani 0.724(11) 1 d D U P B 1
H5SA H -0.038508 0.875749 0.292420 0.143 Uiso 0.724(11) 1 calc R . P B 1
H5SB H 0.037421 0.842088 0.314478 0.143 Uiso 0.724(11) 1 calc R . P B 1
C5T C -0.067(4) 0.736(4) 0.2890(12) 0.167(12) Uani 0.276(11) 1 d D U P B 2
H5TA H -0.126620 0.756504 0.290760 0.201 Uiso 0.276(11) 1 calc R . P B 2
H5TB H -0.054971 0.702142 0.307274 0.201 Uiso 0.276(11) 1 calc R . P B 2
C6 C 0.3056(6) 0.8269(5) 0.3112(2) 0.045(3) Uani 1 1 d . . . . .
H6A H 0.266525 0.842199 0.327993 0.054 Uiso 1 1 calc R . . . .
H6B H 0.270836 0.800236 0.294789 0.054 Uiso 1 1 calc R . . . .
C6S C 0.0005(13) 0.7576(11) 0.2789(6) 0.120(6) Uani 0.724(11) 1 d D U P B 1
H6SA H -0.006967 0.718093 0.295622 0.144 Uiso 0.724(11) 1 calc R . P B 1
H6SB H -0.050204 0.756206 0.264770 0.144 Uiso 0.724(11) 1 calc R . P B 1
C6T C -0.060(3) 0.685(3) 0.2588(13) 0.155(12) Uani 0.276(11) 1 d D U P B 2
H6TA H -0.048933 0.628920 0.263766 0.186 Uiso 0.276(11) 1 calc R . P B 2
H6TB H -0.113609 0.689081 0.246028 0.186 Uiso 0.276(11) 1 calc R . P B 2
C7 C 0.5368(8) 0.7525(5) 0.2533(2) 0.061(3) Uani 1 1 d . . . . .
H7 H 0.476302 0.747088 0.251248 0.074 Uiso 1 1 calc R . . . .
C7S C 0.0841(12) 0.7427(10) 0.2612(5) 0.106(6) Uani 0.724(11) 1 d D U P B 1
H7SA H 0.128702 0.718561 0.274819 0.127 Uiso 0.724(11) 1 calc R . P B 1
H7SB H 0.073836 0.707961 0.242994 0.127 Uiso 0.724(11) 1 calc R . P B 1
C7T C 0.016(3) 0.723(3) 0.2420(9) 0.130(10) Uani 0.276(11) 1 d D U P B 2
H7TA H -0.003582 0.748890 0.222474 0.156 Uiso 0.276(11) 1 calc R . P B 2
H7TB H 0.059321 0.682277 0.237051 0.156 Uiso 0.276(11) 1 calc R . P B 2
C8 C 0.5887(9) 0.7330(6) 0.2280(2) 0.065(3) Uani 1 1 d . . . . .
H8 H 0.563625 0.713543 0.209209 0.078 Uiso 1 1 calc R . . . .
C8S C 0.1089(12) 0.8262(9) 0.2514(4) 0.098(5) Uani 0.724(11) 1 d D U P B 1
H8SA H 0.172098 0.830234 0.250237 0.118 Uiso 0.724(11) 1 calc R . P B 1
H8SB H 0.084058 0.837891 0.230648 0.118 Uiso 0.724(11) 1 calc R . P B 1
C8T C 0.054(3) 0.785(3) 0.2650(13) 0.133(9) Uani 0.276(11) 1 d D U P B 2
H8TA H 0.107395 0.764728 0.274508 0.160 Uiso 0.276(11) 1 calc R . P B 2
H8TB H 0.067415 0.834855 0.253645 0.160 Uiso 0.276(11) 1 calc R . P B 2
C9 C 0.6734(9) 0.7422(6) 0.2308(2) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.708822 0.728990 0.213862 0.072 Uiso 1 1 calc R . . . .
C10 C 0.7102(7) 0.7707(5) 0.2579(2) 0.057(3) Uani 1 1 d . . . . .
H10 H 0.770528 0.777663 0.259698 0.069 Uiso 1 1 calc R . . . .
C11 C 0.6570(7) 0.7894(5) 0.2829(2) 0.041(2) Uani 1 1 d . . . . .
C12 C 0.6925(6) 0.8231(5) 0.31274(19) 0.043(2) Uani 1 1 d . . . . .
H12A H 0.723336 0.780838 0.324361 0.052 Uiso 1 1 calc R . . . .
H12B H 0.734223 0.865606 0.308043 0.052 Uiso 1 1 calc R . . . .
C13 C 0.5004(6) 0.8025(5) 0.46954(19) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.561214 0.801342 0.471397 0.050 Uiso 1 1 calc R . . . .
C14 C 0.4549(6) 0.8397(6) 0.4924(2) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.483827 0.864756 0.509328 0.067 Uiso 1 1 calc R . . . .
C15 C 0.3678(7) 0.8400(7) 0.4902(2) 0.067(3) Uani 1 1 d . . . . .
H15 H 0.335183 0.863791 0.506111 0.081 Uiso 1 1 calc R . . . .
C16 C 0.3267(6) 0.8053(6) 0.4648(2) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.265892 0.805393 0.462820 0.061 Uiso 1 1 calc R . . . .
C17 C 0.3770(6) 0.7705(5) 0.44221(17) 0.029(2) Uani 1 1 d . . . . .
C18 C 0.3349(5) 0.7344(4) 0.41331(16) 0.026(2) Uani 1 1 d . . . . .
H18A H 0.284147 0.703150 0.419403 0.031 Uiso 1 1 calc R . . . .
H18B H 0.314914 0.777654 0.399406 0.031 Uiso 1 1 calc R . . . .
C19 C 0.6609(6) 0.6186(6) 0.4610(2) 0.045(2) Uani 1 1 d . . . . .
H19 H 0.621287 0.577060 0.456538 0.054 Uiso 1 1 calc R . . . .
C20 C 0.7158(7) 0.6108(6) 0.4872(2) 0.054(3) Uani 1 1 d . . . . .
H20 H 0.712332 0.566113 0.500522 0.064 Uiso 1 1 calc R . . . .
C21 C 0.7746(7) 0.6706(6) 0.4927(2) 0.060(3) Uani 1 1 d . . . . .
H21 H 0.812463 0.667764 0.510120 0.072 Uiso 1 1 calc R . . . .
C22 C 0.7781(6) 0.7337(6) 0.4730(2) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.819371 0.774491 0.476417 0.059 Uiso 1 1 calc R . . . .
C23 C 0.7208(5) 0.7385(5) 0.44759(18) 0.034(2) Uani 1 1 d . . . . .
C24 C 0.7192(6) 0.8094(5) 0.4268(2) 0.042(2) Uani 1 1 d . . . . .
H24A H 0.717734 0.858032 0.439667 0.050 Uiso 1 1 calc R . . . .
H24B H 0.772682 0.810541 0.414824 0.050 Uiso 1 1 calc R . . . .
C25 C 0.7551(6) 0.6606(5) 0.3677(2) 0.042(2) Uani 1 1 d . . . . .
H25 H 0.774475 0.682063 0.386945 0.051 Uiso 1 1 calc R . . . .
C26 C 0.8155(6) 0.6369(6) 0.3474(2) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.874855 0.641755 0.352343 0.056 Uiso 1 1 calc R . . . .
C27 C 0.7883(6) 0.6055(6) 0.3193(2) 0.049(3) Uani 1 1 d . . . . .
H27 H 0.828480 0.587942 0.304549 0.059 Uiso 1 1 calc R . . . .
C28 C 0.7023(6) 0.6002(5) 0.3134(2) 0.044(2) Uani 1 1 d . . . . .
H28 H 0.682444 0.578506 0.294254 0.053 Uiso 1 1 calc R . . . .
C29 C 0.6432(5) 0.6261(4) 0.33493(18) 0.029(2) Uani 1 1 d . . . . .
C30 C 0.5481(5) 0.6219(5) 0.32928(17) 0.033(2) Uani 1 1 d . . . . .
H30A H 0.536260 0.624033 0.306674 0.039 Uiso 1 1 calc R . . . .
H30B H 0.526777 0.570300 0.336985 0.039 Uiso 1 1 calc R . . . .
C31 C 0.4301(6) 0.6002(5) 0.48409(19) 0.041(2) Uani 1 1 d . . . . .
H31 H 0.488161 0.597550 0.477957 0.049 Uiso 1 1 calc R . . . .
C32 C 0.4139(6) 0.6215(6) 0.51383(19) 0.050(3) Uani 1 1 d . . . . .
H32 H 0.458916 0.633352 0.528220 0.059 Uiso 1 1 calc R . . . .
C33 C 0.3295(6) 0.6250(6) 0.5220(2) 0.057(3) Uani 1 1 d . . . . .
H33 H 0.315767 0.638710 0.542718 0.068 Uiso 1 1 calc R . . . .
C34 C 0.2638(6) 0.6090(6) 0.50093(19) 0.044(2) Uani 1 1 d . . . . .
H34 H 0.205391 0.613236 0.506506 0.052 Uiso 1 1 calc R . . . .
C35 C 0.2872(5) 0.5861(5) 0.47083(17) 0.031(2) Uani 1 1 d . . . . .
C36 C 0.2193(5) 0.5656(6) 0.44672(18) 0.040(2) Uani 1 1 d . . . . .
H36A H 0.183488 0.521636 0.454560 0.048 Uiso 1 1 calc R . . . .
H36B H 0.181696 0.612222 0.443244 0.048 Uiso 1 1 calc R . . . .
C37 C 0.3856(13) 0.3705(9) 0.4269(5) 0.029(3) Uani 0.54(4) 1 d D U P C 1
H37 H 0.329802 0.379037 0.434643 0.035 Uiso 0.54(4) 1 calc R . P C 1
C38 C 0.4178(13) 0.2943(10) 0.4256(6) 0.030(3) Uani 0.54(4) 1 d D U P C 1
H38 H 0.384536 0.250586 0.432469 0.036 Uiso 0.54(4) 1 calc R . P C 1
C39 C 0.4985(15) 0.2823(10) 0.4143(5) 0.030(3) Uani 0.54(4) 1 d D U P C 1
H39 H 0.520763 0.229966 0.412524 0.036 Uiso 0.54(4) 1 calc R . P C 1
C40 C 0.5475(14) 0.3477(10) 0.4055(6) 0.028(3) Uani 0.54(4) 1 d D U P C 1
H40 H 0.603663 0.340791 0.397822 0.033 Uiso 0.54(4) 1 calc R . P C 1
C41 C 0.5127(13) 0.4226(10) 0.4083(7) 0.025(2) Uani 0.54(4) 1 d D U P C 1
C42 C 0.5642(14) 0.4970(9) 0.4028(7) 0.027(3) Uani 0.54(4) 1 d D U P C 1
H42A H 0.614720 0.495593 0.417051 0.032 Uiso 0.54(4) 1 calc R . P C 1
H42B H 0.586025 0.494388 0.381444 0.032 Uiso 0.54(4) 1 calc R . P C 1
C43 C 0.3476(5) 0.6205(5) 0.27604(18) 0.039(2) Uani 1 1 d . . . . .
H43 H 0.345766 0.676520 0.273374 0.047 Uiso 1 1 calc R . . . .
C44 C 0.3403(6) 0.5719(6) 0.25043(19) 0.052(3) Uani 1 1 d . . . . .
H44 H 0.333220 0.594085 0.230295 0.063 Uiso 1 1 calc R . . . .
C45 C 0.3435(7) 0.4905(6) 0.2544(2) 0.055(3) Uani 1 1 d . . . . .
H45 H 0.338123 0.455878 0.237102 0.066 Uiso 1 1 calc R . . . .
C46 C 0.3544(5) 0.4606(5) 0.2835(2) 0.041(2) Uani 1 1 d . . . . .
H46 H 0.357821 0.404764 0.286581 0.049 Uiso 1 1 calc R . . . .
C47 C 0.3607(5) 0.5126(5) 0.30894(17) 0.028(2) Uani 1 1 d . . . . .
C48 C 0.3677(5) 0.4821(5) 0.34178(17) 0.035(2) Uani 1 1 d . . . . .
H48A H 0.331153 0.434422 0.343878 0.042 Uiso 1 1 calc R . . . .
H48B H 0.427759 0.466278 0.346330 0.042 Uiso 1 1 calc R . . . .
C49 C 0.5418(6) 1.0752(6) 0.35811(19) 0.046(3) Uani 1 1 d . . . . .
H49 H 0.599760 1.090918 0.355507 0.056 Uiso 1 1 calc R . . . .
C50 C 0.4778(8) 1.1314(6) 0.3528(2) 0.053(3) Uani 1 1 d . . . . .
H50 H 0.492073 1.184073 0.346887 0.063 Uiso 1 1 calc R . . . .
C51 C 0.3936(8) 1.1095(7) 0.3563(2) 0.056(3) Uani 1 1 d . . . . .
H51 H 0.348159 1.146186 0.352685 0.068 Uiso 1 1 calc R . . . .
C52 C 0.3778(6) 1.0326(6) 0.36513(18) 0.044(2) Uani 1 1 d . . . . .
H52 H 0.320393 1.015595 0.368057 0.052 Uiso 1 1 calc R . . . .
C53 C 0.4441(6) 0.9800(5) 0.36978(17) 0.031(2) Uani 1 1 d . . . . .
C54 C 0.4305(5) 0.8957(5) 0.38006(18) 0.035(2) Uani 1 1 d . . . . .
H54A H 0.421345 0.895342 0.402697 0.042 Uiso 1 1 calc R . . . .
H54B H 0.377573 0.875103 0.369865 0.042 Uiso 1 1 calc R . . . .
C55 C 0.0218(6) 0.5998(6) 0.4068(2) 0.048(3) Uani 1 1 d . . . . .
H55 H 0.018318 0.545696 0.412920 0.057 Uiso 1 1 calc R . . . .
C56 C -0.0399(7) 0.6524(7) 0.4167(2) 0.065(3) Uani 1 1 d . . . . .
H56 H -0.084472 0.634853 0.429781 0.078 Uiso 1 1 calc R . . . .
C57 C -0.0359(7) 0.7306(7) 0.4075(3) 0.063(3) Uani 1 1 d . . . . .
H57 H -0.077098 0.767941 0.414378 0.076 Uiso 1 1 calc R . . . .
C58 C 0.0287(6) 0.7539(6) 0.3883(3) 0.061(3) Uani 1 1 d . . . . .
H58 H 0.031778 0.807236 0.381176 0.074 Uiso 1 1 calc R . . . .
C59 C 0.0902(5) 0.6977(5) 0.3792(2) 0.036(2) Uani 1 1 d . . . . .
C60 C 0.1644(6) 0.7203(5) 0.35894(19) 0.041(2) Uani 1 1 d . . . . .
H60A H 0.141786 0.733927 0.338021 0.050 Uiso 1 1 calc R . . . .
H60B H 0.192361 0.768375 0.367653 0.050 Uiso 1 1 calc R . . . .
C61 C 0.6051(6) 1.0009(6) 0.4415(2) 0.054(3) Uani 1 1 d . . . . .
H61A H 0.556489 1.019330 0.428683 0.081 Uiso 1 1 calc GR . . . .
H61B H 0.600794 1.022818 0.462410 0.081 Uiso 1 1 calc GR . . . .
H61C H 0.604408 0.942685 0.442505 0.081 Uiso 1 1 calc GR . . . .
C62 C 0.7974(6) 1.0160(6) 0.4528(2) 0.063(3) Uani 1 1 d . . . . .
H62A H 0.802155 0.958856 0.456813 0.095 Uiso 1 1 calc GR . . . .
H62B H 0.785300 1.043819 0.472207 0.095 Uiso 1 1 calc GR . . . .
H62C H 0.851384 1.035695 0.444460 0.095 Uiso 1 1 calc GR . . . .
C63 C 0.7006(7) 1.1472(6) 0.4211(2) 0.073(3) Uani 1 1 d . . . . .
H63A H 0.756045 1.168587 0.414775 0.110 Uiso 1 1 calc GR . . . .
H63B H 0.685690 1.169210 0.441294 0.110 Uiso 1 1 calc GR . . . .
H63C H 0.656375 1.161901 0.405667 0.110 Uiso 1 1 calc GR . . . .
C64 C 0.7637(7) 1.0296(6) 0.3245(2) 0.065(3) Uani 1 1 d . . . . .
H64A H 0.711021 0.999620 0.320006 0.097 Uiso 1 1 calc GR . . . .
H64B H 0.807458 1.015156 0.309528 0.097 Uiso 1 1 calc GR . . . .
H64C H 0.751749 1.086619 0.323056 0.097 Uiso 1 1 calc GR . . . .
C65 C 0.8734(7) 0.9147(7) 0.3630(2) 0.073(3) Uani 1 1 d . . . . .
H65A H 0.902299 0.906198 0.383076 0.110 Uiso 1 1 calc GR . . . .
H65B H 0.916346 0.922253 0.346970 0.110 Uiso 1 1 calc GR . . . .
H65C H 0.837944 0.868283 0.357821 0.110 Uiso 1 1 calc GR . . . .
C66 C 0.8773(7) 1.0902(7) 0.3756(3) 0.083(4) Uani 1 1 d . . . . .
H66A H 0.843801 1.139232 0.377080 0.124 Uiso 1 1 calc GR . . . .
H66B H 0.920685 1.096248 0.359649 0.124 Uiso 1 1 calc GR . . . .
H66C H 0.905725 1.079339 0.395641 0.124 Uiso 1 1 calc GR . . . .
C67 C 0.1240(6) 0.3833(6) 0.2895(2) 0.050(3) Uani 1 1 d . . . . .
H67A H 0.186294 0.384792 0.286896 0.075 Uiso 1 1 calc GR . . . .
H67B H 0.095278 0.395614 0.269675 0.075 Uiso 1 1 calc GR . . . .
H67C H 0.106932 0.330226 0.296353 0.075 Uiso 1 1 calc GR . . . .
C68 C -0.0288(6) 0.4557(7) 0.3208(2) 0.072(3) Uani 1 1 d . . . . .
H68A H -0.047437 0.401115 0.324849 0.108 Uiso 1 1 calc GR . . . .
H68B H -0.053183 0.473752 0.300961 0.108 Uiso 1 1 calc GR . . . .
H68C H -0.048423 0.490540 0.337458 0.108 Uiso 1 1 calc GR . . . .
C69 C 0.1184(7) 0.5581(6) 0.3024(2) 0.066(3) Uani 1 1 d . . . . .
H69A H 0.092142 0.600023 0.314819 0.099 Uiso 1 1 calc GR . . . .
H69B H 0.095956 0.560820 0.281083 0.099 Uiso 1 1 calc GR . . . .
H69C H 0.180749 0.565407 0.302472 0.099 Uiso 1 1 calc GR . . . .
C70 C 0.1433(6) 0.3693(6) 0.4169(2) 0.054(3) Uani 1 1 d . . . . .
H70A H 0.189153 0.406264 0.423024 0.082 Uiso 1 1 calc GR . . . .
H70B H 0.153392 0.317747 0.426880 0.082 Uiso 1 1 calc GR . . . .
H70C H 0.087979 0.390609 0.423406 0.082 Uiso 1 1 calc GR . . . .
C71 C 0.2364(6) 0.2925(5) 0.3636(2) 0.046(2) Uani 1 1 d . . . . .
H71A H 0.235696 0.281328 0.341299 0.069 Uiso 1 1 calc GR . . . .
H71B H 0.233286 0.242489 0.375125 0.069 Uiso 1 1 calc GR . . . .
H71C H 0.289568 0.320405 0.369309 0.069 Uiso 1 1 calc GR . . . .
C72 C 0.0457(6) 0.2923(6) 0.3652(2) 0.065(3) Uani 1 1 d . . . . .
H72A H -0.006492 0.322117 0.369857 0.098 Uiso 1 1 calc GR . . . .
H72B H 0.048816 0.244658 0.378198 0.098 Uiso 1 1 calc GR . . . .
H72C H 0.044412 0.276761 0.343294 0.098 Uiso 1 1 calc GR . . . .
C37A C 0.4038(15) 0.3699(11) 0.4187(6) 0.028(3) Uani 0.46(4) 1 d D U P C 2
H37A H 0.344920 0.374737 0.423559 0.034 Uiso 0.46(4) 1 calc R . P C 2
C38A C 0.4371(15) 0.2941(11) 0.4152(7) 0.030(3) Uani 0.46(4) 1 d D U P C 2
H38A H 0.403147 0.247887 0.417926 0.036 Uiso 0.46(4) 1 calc R . P C 2
N7A N 0.4494(13) 0.4366(9) 0.4156(8) 0.026(2) Uani 0.46(4) 1 d D U P C 2
C42A C 0.5775(15) 0.5073(11) 0.3987(8) 0.027(3) Uani 0.46(4) 1 d D U P C 2
H42C H 0.632191 0.510514 0.410683 0.033 Uiso 0.46(4) 1 calc R . P C 2
H42D H 0.590585 0.508805 0.376354 0.033 Uiso 0.46(4) 1 calc R . P C 2
C40A C 0.5705(16) 0.3576(12) 0.4029(7) 0.028(3) Uani 0.46(4) 1 d D U P C 2
H40A H 0.629101 0.354037 0.397508 0.034 Uiso 0.46(4) 1 calc R . P C 2
C39A C 0.5224(16) 0.2897(12) 0.4076(6) 0.030(3) Uani 0.46(4) 1 d D U P C 2
H39A H 0.548592 0.239134 0.405466 0.036 Uiso 0.46(4) 1 calc R . P C 2
C41A C 0.5310(15) 0.4311(12) 0.4064(8) 0.025(2) Uani 0.46(4) 1 d D U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Ca1 3.519(2) . ?
Mn1 O1 2.156(6) . ?
Mn1 O2 2.180(6) . ?
Mn1 O5 2.163(5) . ?
Mn1 O9 2.154(5) . ?
Mn1 N1 2.287(7) . ?
Mn1 N2 2.302(7) . ?
Mn2 Ca1 3.560(2) . ?
Mn2 O3 2.176(5) . ?
Mn2 O6 2.166(5) . ?
Mn2 O7 2.109(5) . ?
Mn2 O8 2.188(5) . ?
Mn2 N6 2.300(6) . ?
Mn2 N7 2.263(13) . ?
Mn2 N7A 2.290(14) . ?
Mn3 Ca1 3.641(2) . ?
Mn3 O1 2.098(5) . ?
Mn3 O3 2.178(5) . ?
Mn3 O5 2.269(5) . ?
Mn3 O8 2.265(5) . ?
Mn3 O10 2.126(6) . ?
Mn3 N8 2.294(6) . ?
Mn4 Ca1 3.608(2) . ?
Mn4 O2 2.093(5) . ?
Mn4 O4 2.072(5) . ?
Mn4 O9 2.239(5) . ?
Mn4 N9 2.294(7) . ?
Mn4 N11 2.157(7) . ?
Mn5 O6 2.091(5) . ?
Mn5 O8 2.228(5) . ?
Mn5 O10 2.112(5) . ?
Mn5 N10 2.327(7) . ?
Mn5 N12 2.114(7) . ?
Ca1 O3 2.448(5) . ?
Ca1 O4 2.358(5) . ?
Ca1 O5 2.440(5) . ?
Ca1 O7 2.393(5) . ?
Ca1 O9 2.580(5) . ?
Ca1 N3 2.611(6) . ?
Ca1 N4 2.671(7) . ?
Ca1 N5 2.633(7) . ?
Si1 N11 1.715(7) . ?
Si1 C61 1.870(10) . ?
Si1 C62 1.885(9) . ?
Si1 C63 1.900(10) . ?
Si2 N11 1.668(7) . ?
Si2 C64 1.894(9) . ?
Si2 C65 1.869(11) . ?
Si2 C66 1.886(11) . ?
Si3 N12 1.699(7) . ?
Si3 C67 1.884(9) . ?
Si3 C68 1.895(10) . ?
Si3 C69 1.868(11) . ?
Si4 N12 1.703(8) . ?
Si4 C70 1.897(9) . ?
Si4 C71 1.876(9) . ?
Si4 C72 1.878(10) . ?
O1 C6 1.391(9) . ?
O1S C1S 1.47(2) . ?
O1S C4S 1.46(2) . ?
O1T C1T 1.524(17) . ?
O1T C4T 1.464(17) . ?
O2 C12 1.371(10) . ?
O2S C5S 1.434(16) . ?
O2S C8S 1.435(15) . ?
O2T C5T 1.45(2) . ?
O2T C8T 1.47(2) . ?
O3 C18 1.404(8) . ?
O4 C24 1.389(9) . ?
O5 C30 1.414(9) . ?
O6 C36 1.382(9) . ?
O7 C42 1.418(14) . ?
O7 C42A 1.415(16) . ?
O8 C48 1.411(9) . ?
O9 C54 1.398(9) . ?
O10 C60 1.375(9) . ?
N1 C1 1.367(11) . ?
N1 C5 1.343(11) . ?
N2 C7 1.369(11) . ?
N2 C11 1.350(11) . ?
N3 C13 1.354(10) . ?
N3 C17 1.341(10) . ?
N4 C19 1.330(11) . ?
N4 C23 1.347(10) . ?
N5 C25 1.354(10) . ?
N5 C29 1.349(10) . ?
N6 C31 1.354(10) . ?
N6 C35 1.320(10) . ?
N7 C37 1.338(14) . ?
N7 C41 1.341(14) . ?
N8 C43 1.336(10) . ?
N8 C47 1.324(10) . ?
N9 C49 1.346(11) . ?
N9 C53 1.333(10) . ?
N10 C55 1.336(11) . ?
N10 C59 1.336(11) . ?
C1 C2 1.379(13) . ?
C1S C2S 1.53(2) . ?
C1T C2T 1.515(18) . ?
C2 C3 1.374(13) . ?
C2S C3S 1.56(2) . ?
C2T C3T 1.544(18) . ?
C3 C4 1.335(12) . ?
C3S C4S 1.54(2) . ?
C3T C4T 1.524(18) . ?
C4 C5 1.409(12) . ?
C5 C6 1.495(12) . ?
C5S C6S 1.607(17) . ?
C5T C6T 1.57(2) . ?
C6S C7S 1.544(16) . ?
C6T C7T 1.54(2) . ?
C7 C8 1.412(14) . ?
C7S C8S 1.519(16) . ?
C7T C8T 1.55(2) . ?
C8 C9 1.333(14) . ?
C9 C10 1.381(13) . ?
C10 C11 1.407(12) . ?
C11 C12 1.505(12) . ?
C13 C14 1.377(12) . ?
C14 C15 1.360(12) . ?
C15 C16 1.391(12) . ?
C16 C17 1.392(12) . ?
C17 C18 1.525(10) . ?
C19 C20 1.411(12) . ?
C20 C21 1.378(13) . ?
C21 C22 1.362(13) . ?
C22 C23 1.403(11) . ?
C23 C24 1.493(11) . ?
C25 C26 1.359(12) . ?
C26 C27 1.379(12) . ?
C27 C28 1.364(12) . ?
C28 C29 1.391(11) . ?
C29 C30 1.500(11) . ?
C31 C32 1.360(11) . ?
C32 C33 1.371(12) . ?
C33 C34 1.384(11) . ?
C34 C35 1.409(11) . ?
C35 C36 1.511(11) . ?
C37 C38 1.379(15) . ?
C38 C39 1.373(15) . ?
C39 C40 1.398(15) . ?
C40 C41 1.377(15) . ?
C41 C42 1.509(15) . ?
C43 C44 1.377(11) . ?
C44 C45 1.382(12) . ?
C45 C46 1.358(12) . ?
C46 C47 1.407(11) . ?
C47 C48 1.509(11) . ?
C49 C50 1.391(13) . ?
C50 C51 1.375(13) . ?
C51 C52 1.374(13) . ?
C52 C53 1.373(11) . ?
C53 C54 1.504(11) . ?
C55 C56 1.383(13) . ?
C56 C57 1.376(14) . ?
C57 C58 1.375(14) . ?
C58 C59 1.409(12) . ?
C59 C60 1.512(12) . ?
C37A C38A 1.386(16) . ?
C37A N7A 1.336(16) . ?
C38A C39A 1.377(16) . ?
N7A C41A 1.345(15) . ?
C42A C41A 1.512(16) . ?
C40A C39A 1.383(16) . ?
C40A C41A 1.392(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 Ca1 97.42(14) . . ?
O1 Mn1 O2 171.2(2) . . ?
O1 Mn1 O5 79.03(19) . . ?
O1 Mn1 N1 72.3(2) . . ?
O1 Mn1 N2 112.5(3) . . ?
O2 Mn1 Ca1 85.38(14) . . ?
O2 Mn1 N1 100.7(3) . . ?
O2 Mn1 N2 72.1(3) . . ?
O5 Mn1 Ca1 43.13(13) . . ?
O5 Mn1 O2 108.3(2) . . ?
O5 Mn1 N1 150.7(3) . . ?
O5 Mn1 N2 97.1(2) . . ?
O9 Mn1 Ca1 46.85(14) . . ?
O9 Mn1 O1 96.0(2) . . ?
O9 Mn1 O2 79.8(2) . . ?
O9 Mn1 O5 87.59(19) . . ?
O9 Mn1 N1 101.1(2) . . ?
O9 Mn1 N2 151.5(3) . . ?
N1 Mn1 Ca1 146.21(17) . . ?
N1 Mn1 N2 88.5(2) . . ?
N2 Mn1 Ca1 124.60(19) . . ?
O3 Mn2 Ca1 42.54(13) . . ?
O3 Mn2 O8 84.50(18) . . ?
O3 Mn2 N6 96.3(2) . . ?
O3 Mn2 N7 160.7(5) . . ?
O3 Mn2 N7A 153.4(6) . . ?
O6 Mn2 Ca1 142.45(15) . . ?
O6 Mn2 O3 100.85(19) . . ?
O6 Mn2 O8 79.31(19) . . ?
O6 Mn2 N6 72.9(2) . . ?
O6 Mn2 N7 97.5(5) . . ?
O6 Mn2 N7A 104.9(6) . . ?
O7 Mn2 Ca1 40.65(13) . . ?
O7 Mn2 O3 82.79(19) . . ?
O7 Mn2 O6 175.17(19) . . ?
O7 Mn2 O8 104.3(2) . . ?
O7 Mn2 N6 103.7(2) . . ?
O7 Mn2 N7 79.2(5) . . ?
O7 Mn2 N7A 71.9(6) . . ?
O8 Mn2 Ca1 100.39(14) . . ?
O8 Mn2 N6 151.8(2) . . ?
O8 Mn2 N7 93.2(7) . . ?
O8 Mn2 N7A 93.9(8) . . ?
N6 Mn2 Ca1 98.99(17) . . ?
N7 Mn2 Ca1 119.9(5) . . ?
N7 Mn2 N6 94.7(7) . . ?
N7A Mn2 Ca1 112.5(5) . . ?
N7A Mn2 N6 97.3(8) . . ?
O1 Mn3 Ca1 95.00(15) . . ?
O1 Mn3 O3 112.37(19) . . ?
O1 Mn3 O5 77.9(2) . . ?
O1 Mn3 O8 164.96(19) . . ?
O1 Mn3 O10 100.8(2) . . ?
O1 Mn3 N8 92.9(2) . . ?
O3 Mn3 Ca1 40.77(13) . . ?
O3 Mn3 O5 81.78(18) . . ?
O3 Mn3 O8 82.66(17) . . ?
O3 Mn3 N8 150.7(2) . . ?
O5 Mn3 Ca1 41.08(12) . . ?
O5 Mn3 N8 89.7(2) . . ?
O8 Mn3 Ca1 96.55(13) . . ?
O8 Mn3 O5 104.92(18) . . ?
O8 Mn3 N8 72.5(2) . . ?
O10 Mn3 Ca1 133.99(14) . . ?
O10 Mn3 O3 93.53(19) . . ?
O10 Mn3 O5 174.13(19) . . ?
O10 Mn3 O8 77.82(19) . . ?
O10 Mn3 N8 96.1(2) . . ?
N8 Mn3 Ca1 126.12(17) . . ?
O2 Mn4 Ca1 84.32(16) . . ?
O2 Mn4 O9 79.8(2) . . ?
O2 Mn4 N9 98.8(2) . . ?
O2 Mn4 N11 119.3(2) . . ?
O4 Mn4 Ca1 38.20(14) . . ?
O4 Mn4 O2 106.9(2) . . ?
O4 Mn4 O9 80.50(19) . . ?
O4 Mn4 N9 138.2(2) . . ?
O4 Mn4 N11 104.2(2) . . ?
O9 Mn4 Ca1 45.25(13) . . ?
O9 Mn4 N9 72.2(2) . . ?
N9 Mn4 Ca1 116.0(2) . . ?
N11 Mn4 Ca1 142.33(18) . . ?
N11 Mn4 O9 156.7(2) . . ?
N11 Mn4 N9 90.6(3) . . ?
O6 Mn5 O8 80.02(19) . . ?
O6 Mn5 O10 107.3(2) . . ?
O6 Mn5 N10 92.6(2) . . ?
O6 Mn5 N12 120.6(2) . . ?
O8 Mn5 N10 148.6(2) . . ?
O10 Mn5 O8 78.9(2) . . ?
O10 Mn5 N10 74.3(2) . . ?
O10 Mn5 N12 132.1(2) . . ?
N12 Mn5 O8 108.7(2) . . ?
N12 Mn5 N10 101.3(3) . . ?
O3 Ca1 O9 82.85(16) . . ?
O3 Ca1 N3 64.25(19) . . ?
O3 Ca1 N4 128.77(19) . . ?
O3 Ca1 N5 131.9(2) . . ?
O4 Ca1 O3 143.00(18) . . ?
O4 Ca1 O5 117.34(18) . . ?
O4 Ca1 O7 140.25(18) . . ?
O4 Ca1 O9 68.59(17) . . ?
O4 Ca1 N3 87.9(2) . . ?
O4 Ca1 N4 63.9(2) . . ?
O4 Ca1 N5 80.4(2) . . ?
O5 Ca1 O3 73.14(16) . . ?
O5 Ca1 O9 73.00(16) . . ?
O5 Ca1 N3 132.4(2) . . ?
O5 Ca1 N4 145.45(19) . . ?
O5 Ca1 N5 65.49(19) . . ?
O7 Ca1 O3 71.65(17) . . ?
O7 Ca1 O5 86.40(17) . . ?
O7 Ca1 O9 151.07(17) . . ?
O7 Ca1 N3 98.98(19) . . ?
O7 Ca1 N4 78.5(2) . . ?
O7 Ca1 N5 82.03(19) . . ?
O9 Ca1 N3 81.35(18) . . ?
O9 Ca1 N4 129.6(2) . . ?
O9 Ca1 N5 106.45(19) . . ?
N3 Ca1 N4 81.0(2) . . ?
N3 Ca1 N5 162.1(2) . . ?
N5 Ca1 N4 81.6(2) . . ?
N11 Si1 C61 110.6(4) . . ?
N11 Si1 C62 114.7(4) . . ?
N11 Si1 C63 112.1(4) . . ?
C61 Si1 C62 108.1(4) . . ?
C61 Si1 C63 106.3(5) . . ?
C62 Si1 C63 104.5(5) . . ?
N11 Si2 C64 109.9(4) . . ?
N11 Si2 C65 111.9(4) . . ?
N11 Si2 C66 115.7(4) . . ?
C65 Si2 C64 108.4(5) . . ?
C65 Si2 C66 106.2(5) . . ?
C66 Si2 C64 104.2(5) . . ?
N12 Si3 C67 113.7(4) . . ?
N12 Si3 C68 113.4(4) . . ?
N12 Si3 C69 111.8(4) . . ?
C67 Si3 C68 106.1(4) . . ?
C69 Si3 C67 105.9(4) . . ?
C69 Si3 C68 105.2(5) . . ?
N12 Si4 C70 111.8(4) . . ?
N12 Si4 C71 113.4(4) . . ?
N12 Si4 C72 114.8(4) . . ?
C71 Si4 C70 107.0(4) . . ?
C71 Si4 C72 105.0(5) . . ?
C72 Si4 C70 104.0(4) . . ?
Mn3 O1 Mn1 103.3(2) . . ?
C6 O1 Mn1 121.5(5) . . ?
C6 O1 Mn3 134.0(5) . . ?
C4S O1S C1S 109(2) . . ?
C4T O1T C1T 104.0(15) . . ?
Mn4 O2 Mn1 101.9(2) . . ?
C12 O2 Mn1 118.5(5) . . ?
C12 O2 Mn4 133.9(5) . . ?
C5S O2S C8S 109.7(13) . . ?
C5T O2T C8T 106(2) . . ?
Mn2 O3 Mn3 97.53(19) . . ?
Mn2 O3 Ca1 100.52(18) . . ?
Mn3 O3 Ca1 103.71(19) . . ?
C18 O3 Mn2 115.2(4) . . ?
C18 O3 Mn3 115.0(4) . . ?
C18 O3 Ca1 121.3(4) . . ?
Mn4 O4 Ca1 108.9(2) . . ?
C24 O4 Mn4 122.6(5) . . ?
C24 O4 Ca1 128.4(4) . . ?
Mn1 O5 Mn3 97.62(19) . . ?
Mn1 O5 Ca1 99.56(19) . . ?
Mn3 O5 Ca1 101.26(19) . . ?
C30 O5 Mn1 122.6(4) . . ?
C30 O5 Mn3 117.0(4) . . ?
C30 O5 Ca1 115.1(4) . . ?
Mn5 O6 Mn2 101.8(2) . . ?
C36 O6 Mn2 120.4(4) . . ?
C36 O6 Mn5 130.6(5) . . ?
Mn2 O7 Ca1 104.3(2) . . ?
C42 O7 Mn2 112.0(9) . . ?
C42 O7 Ca1 141.5(9) . . ?
C42A O7 Mn2 123.1(11) . . ?
C42A O7 Ca1 128.5(10) . . ?
Mn2 O8 Mn3 94.64(19) . . ?
Mn2 O8 Mn5 96.9(2) . . ?
Mn5 O8 Mn3 97.40(19) . . ?
C48 O8 Mn2 129.4(4) . . ?
C48 O8 Mn3 115.3(4) . . ?
C48 O8 Mn5 116.8(4) . . ?
Mn1 O9 Mn4 98.2(2) . . ?
Mn1 O9 Ca1 95.62(19) . . ?
Mn4 O9 Ca1 96.69(18) . . ?
C54 O9 Mn1 114.3(4) . . ?
C54 O9 Mn4 113.7(5) . . ?
C54 O9 Ca1 132.2(4) . . ?
Mn5 O10 Mn3 105.6(2) . . ?
C60 O10 Mn3 131.2(5) . . ?
C60 O10 Mn5 120.9(5) . . ?
C1 N1 Mn1 124.2(7) . . ?
C5 N1 Mn1 117.1(6) . . ?
C5 N1 C1 118.7(8) . . ?
C7 N2 Mn1 127.4(7) . . ?
C11 N2 Mn1 114.4(5) . . ?
C11 N2 C7 118.1(8) . . ?
C13 N3 Ca1 124.5(6) . . ?
C17 N3 Ca1 117.6(5) . . ?
C17 N3 C13 117.4(7) . . ?
C19 N4 Ca1 124.8(6) . . ?
C19 N4 C23 118.6(7) . . ?
C23 N4 Ca1 116.3(5) . . ?
C25 N5 Ca1 128.1(5) . . ?
C29 N5 Ca1 115.0(5) . . ?
C29 N5 C25 116.6(7) . . ?
C31 N6 Mn2 125.7(6) . . ?
C35 N6 Mn2 115.0(5) . . ?
C35 N6 C31 118.9(7) . . ?
C37 N7 Mn2 128.8(10) . . ?
C37 N7 C41 120.2(12) . . ?
C41 N7 Mn2 110.9(10) . . ?
C43 N8 Mn3 122.9(5) . . ?
C47 N8 Mn3 116.3(5) . . ?
C47 N8 C43 120.7(7) . . ?
C49 N9 Mn4 126.2(7) . . ?
C53 N9 Mn4 117.7(5) . . ?
C53 N9 C49 116.1(8) . . ?
C55 N10 Mn5 127.4(6) . . ?
C55 N10 C59 119.2(8) . . ?
C59 N10 Mn5 113.2(6) . . ?
Si1 N11 Mn4 115.7(4) . . ?
Si2 N11 Mn4 118.0(4) . . ?
Si2 N11 Si1 126.1(4) . . ?
Si3 N12 Mn5 116.0(4) . . ?
Si3 N12 Si4 122.6(4) . . ?
Si4 N12 Mn5 121.4(3) . . ?
N1 C1 C2 120.3(10) . . ?
O1S C1S C2S 106(2) . . ?
C2T C1T O1T 104.1(15) . . ?
C3 C2 C1 121.4(9) . . ?
C1S C2S C3S 104.9(19) . . ?
C1T C2T C3T 105.6(14) . . ?
C4 C3 C2 117.7(9) . . ?
C4S C3S C2S 104.9(17) . . ?
C4T C3T C2T 105.1(15) . . ?
C3 C4 C5 121.4(10) . . ?
O1S C4S C3S 107.7(19) . . ?
O1T C4T C3T 106.9(16) . . ?
N1 C5 C4 120.5(9) . . ?
N1 C5 C6 115.9(8) . . ?
C4 C5 C6 123.6(9) . . ?
O2S C5S C6S 106.3(13) . . ?
O2T C5T C6T 111.8(19) . . ?
O1 C6 C5 112.8(8) . . ?
C7S C6S C5S 102.3(13) . . ?
C7T C6T C5T 103.5(17) . . ?
N2 C7 C8 121.7(11) . . ?
C8S C7S C6S 102.1(13) . . ?
C6T C7T C8T 105.3(18) . . ?
C9 C8 C7 119.0(10) . . ?
O2S C8S C7S 109.6(13) . . ?
O2T C8T C7T 110(2) . . ?
C8 C9 C10 120.9(10) . . ?
C9 C10 C11 119.0(11) . . ?
N2 C11 C10 121.3(9) . . ?
N2 C11 C12 116.9(7) . . ?
C10 C11 C12 121.8(9) . . ?
O2 C12 C11 111.8(7) . . ?
N3 C13 C14 123.2(8) . . ?
C15 C14 C13 118.7(8) . . ?
C14 C15 C16 119.9(9) . . ?
C15 C16 C17 118.1(9) . . ?
N3 C17 C16 122.7(7) . . ?
N3 C17 C18 117.4(7) . . ?
C16 C17 C18 120.0(8) . . ?
O3 C18 C17 112.1(6) . . ?
N4 C19 C20 123.1(9) . . ?
C21 C20 C19 117.5(9) . . ?
C22 C21 C20 119.8(8) . . ?
C21 C22 C23 119.9(9) . . ?
N4 C23 C22 121.0(8) . . ?
N4 C23 C24 117.6(7) . . ?
C22 C23 C24 121.2(8) . . ?
O4 C24 C23 113.4(7) . . ?
N5 C25 C26 124.9(8) . . ?
C25 C26 C27 118.2(9) . . ?
C28 C27 C26 118.4(8) . . ?
C27 C28 C29 121.1(8) . . ?
N5 C29 C28 120.9(8) . . ?
N5 C29 C30 116.3(7) . . ?
C28 C29 C30 122.8(8) . . ?
O5 C30 C29 113.3(6) . . ?
N6 C31 C32 123.9(8) . . ?
C31 C32 C33 116.8(8) . . ?
C32 C33 C34 121.6(9) . . ?
C33 C34 C35 117.3(8) . . ?
N6 C35 C34 121.5(7) . . ?
N6 C35 C36 118.1(7) . . ?
C34 C35 C36 120.5(8) . . ?
O6 C36 C35 112.1(7) . . ?
N7 C37 C38 121.2(13) . . ?
C39 C38 C37 119.2(14) . . ?
C38 C39 C40 119.4(14) . . ?
C41 C40 C39 118.6(13) . . ?
N7 C41 C40 121.2(12) . . ?
N7 C41 C42 116.6(13) . . ?
C40 C41 C42 122.2(12) . . ?
O7 C42 C41 118.7(13) . . ?
N8 C43 C44 121.3(8) . . ?
C43 C44 C45 119.1(8) . . ?
C46 C45 C44 119.1(8) . . ?
C45 C46 C47 119.7(8) . . ?
N8 C47 C46 120.1(7) . . ?
N8 C47 C48 118.2(7) . . ?
C46 C47 C48 121.7(7) . . ?
O8 C48 C47 111.9(6) . . ?
N9 C49 C50 123.6(10) . . ?
C51 C50 C49 119.0(10) . . ?
C52 C51 C50 117.4(9) . . ?
C53 C52 C51 120.6(9) . . ?
N9 C53 C52 123.3(8) . . ?
N9 C53 C54 113.9(7) . . ?
C52 C53 C54 122.8(9) . . ?
O9 C54 C53 114.4(7) . . ?
N10 C55 C56 122.4(10) . . ?
C57 C56 C55 119.1(11) . . ?
C58 C57 C56 119.0(10) . . ?
C57 C58 C59 119.2(10) . . ?
N10 C59 C58 121.1(9) . . ?
N10 C59 C60 117.3(8) . . ?
C58 C59 C60 121.6(9) . . ?
O10 C60 C59 113.8(7) . . ?
N7A C37A C38A 124.1(15) . . ?
C39A C38A C37A 116.1(15) . . ?
C37A N7A Mn2 123.9(12) . . ?
C37A N7A C41A 118.7(14) . . ?
C41A N7A Mn2 114.9(11) . . ?
O7 C42A C41A 108.0(14) . . ?
C39A C40A C41A 118.5(14) . . ?
C38A C39A C40A 121.3(15) . . ?
N7A C41A C42A 117.9(14) . . ?
N7A C41A C40A 121.0(14) . . ?
C40A C41A C42A 121.0(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive
