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

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

data_th36ba
_database_code_depnum_ccdc_archive 'CCDC 1816563'
loop_
_audit_author_name
_audit_author_address
'Tadeusz Lis'
'Faculty of Chemistry, University of Wroclaw, Joliot-Curie 14, Wroclaw 50-383, Poland'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          
'	C116 H124 Ca2 Mn6 N6 O34, 2(C1.20 H1.80 N0.60), 5(C2 H3 N), 0.3'
_chemical_formula_moiety         
'C116 H124 Ca2 Mn6 N6 O34, 6.2(C2 H3 N), 0.9(H2 O)'
_chemical_formula_sum            'C128.40 H144.40 Ca2 Mn6 N12.20 O34.90'
_chemical_formula_weight         2826.75

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.303(4)
_cell_length_b                   15.673(5)
_cell_length_c                   15.979(5)
_cell_angle_alpha                107.04(3)
_cell_angle_beta                 99.23(3)
_cell_angle_gamma                97.21(3)
_cell_volume                     3323.5(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    8240
_cell_measurement_theta_min      2.7204
_cell_measurement_theta_max      30.6563

_exptl_crystal_description       plates
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             1469
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.711
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur R with Ruby CCD detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29522
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.726
_diffrn_reflns_theta_max         30.724
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18327
_reflns_number_gt                12519
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisCCD (Agilent)'
_computing_cell_refinement       'CrysAlisRED (Agilent)'
_computing_data_reduction        'CrysAlisRED (Agilent)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0941P)²+4.0949P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18327
_refine_ls_number_parameters     858
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2010
_refine_ls_wR_factor_gt          0.1719
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ca Ca 0.61922(5) 0.57408(5) 0.51729(4) 0.02059(15) Uani 1 1 d . . . . .
Mn1 Mn 0.52261(4) 0.60555(3) 0.70148(3) 0.01873(12) Uani 1 1 d . . . . .
Mn2 Mn 0.70097(4) 0.75523(3) 0.71083(3) 0.01989(12) Uani 1 1 d . . . . .
Mn3 Mn 0.73024(4) 0.54110(3) 0.71227(3) 0.01954(12) Uani 1 1 d . . . . .
O1 O 0.47485(17) 0.57191(16) 0.57499(15) 0.0218(5) Uani 1 1 d . . . . .
H1 H 0.4461 0.6137 0.5640 0.033 Uiso 1 1 calc R U . . .
O2 O 0.65430(17) 0.62954(15) 0.69290(15) 0.0204(5) Uani 1 1 d . . . . .
O1A O 0.5456(2) 0.62915(17) 0.40528(17) 0.0329(6) Uani 1 1 d . . . . .
O2A O 0.44115(18) 0.52341(16) 0.29333(16) 0.0249(5) Uani 1 1 d . . . . .
C7A C 0.4859(3) 0.6046(2) 0.3334(2) 0.0263(7) Uani 1 1 d . . . . .
C1A C 0.4621(3) 0.6729(3) 0.2879(3) 0.0307(8) Uani 1 1 d . . . . .
C2A C 0.4895(4) 0.7655(3) 0.3347(3) 0.0442(11) Uani 1 1 d . . . . .
H2A H 0.5255 0.7856 0.3946 0.053 Uiso 1 1 calc R U . . .
C3A C 0.4639(4) 0.8283(3) 0.2932(4) 0.0537(13) Uani 1 1 d . . . . .
H3A H 0.4829 0.8914 0.3249 0.064 Uiso 1 1 calc R U . . .
C4A C 0.4114(3) 0.7998(3) 0.2069(4) 0.0492(13) Uani 1 1 d . . . . .
H4A H 0.3930 0.8430 0.1794 0.059 Uiso 1 1 calc R U . . .
C5A C 0.3855(3) 0.7084(3) 0.1603(3) 0.0398(10) Uani 1 1 d . . . . .
H5A H 0.3502 0.6885 0.1002 0.048 Uiso 1 1 calc R U . . .
C6A C 0.4109(3) 0.6456(3) 0.2011(3) 0.0300(8) Uani 1 1 d . . . . .
H6A H 0.3926 0.5827 0.1687 0.036 Uiso 1 1 calc R U . . .
O1B O 0.84884(19) 0.74966(19) 0.7068(2) 0.0328(6) Uani 1 1 d . . . . .
O2B O 0.86993(19) 0.61582(19) 0.72248(19) 0.0303(6) Uani 1 1 d . . . . .
C7B C 0.8980(3) 0.6884(3) 0.7084(2) 0.0243(7) Uani 1 1 d . . . . .
C1B C 0.9982(3) 0.7040(3) 0.6907(2) 0.0276(8) Uani 1 1 d . . . . .
C2B C 1.0572(3) 0.6400(3) 0.6925(3) 0.0311(8) Uani 1 1 d . . . . .
H2B H 1.0339 0.5858 0.7037 0.037 Uiso 1 1 calc R U . . .
C3B C 1.1499(3) 0.6554(3) 0.6779(3) 0.0401(10) Uani 1 1 d . . . . .
H3B H 1.1902 0.6120 0.6803 0.048 Uiso 1 1 calc R U . . .
C4B C 1.1840(3) 0.7323(3) 0.6602(3) 0.0406(10) Uani 1 1 d . . . . .
H4B H 1.2473 0.7417 0.6493 0.049 Uiso 1 1 calc R U . . .
C5B C 1.1256(3) 0.7973(3) 0.6583(3) 0.0439(11) Uani 1 1 d . . . . .
H5B H 1.1493 0.8512 0.6467 0.053 Uiso 1 1 calc R U . . .
C6B C 1.0332(3) 0.7825(3) 0.6732(3) 0.0371(9) Uani 1 1 d . . . . .
H6B H 0.9933 0.8263 0.6716 0.045 Uiso 1 1 calc R U . . .
O1C O 0.52910(18) 0.75242(16) 0.72438(16) 0.0239(5) Uani 1 1 d . . . . .
O2C O 0.41280(19) 0.74154(17) 0.60876(17) 0.0276(6) Uani 1 1 d . . . . .
C7C C 0.4643(2) 0.7845(2) 0.6842(2) 0.0228(7) Uani 1 1 d . . . . .
C1C C 0.4493(3) 0.8779(2) 0.7338(2) 0.0241(7) Uani 1 1 d . . . . .
C2C C 0.4974(3) 0.9205(2) 0.8218(3) 0.0270(8) Uani 1 1 d . . . . .
H2C H 0.5399 0.8908 0.8505 0.032 Uiso 1 1 calc R U . . .
C3C C 0.3863(3) 0.9217(2) 0.6928(3) 0.0303(8) Uani 1 1 d . . . . .
H3C H 0.3526 0.8928 0.6326 0.036 Uiso 1 1 calc R U . . .
C4C C 0.4836(3) 1.0068(3) 0.8683(3) 0.0320(8) Uani 1 1 d . . . . .
H4C H 0.5169 1.0359 0.9286 0.038 Uiso 1 1 calc R U . . .
C5C C 0.4219(3) 1.0496(3) 0.8270(3) 0.0355(9) Uani 1 1 d . . . . .
H5C H 0.4130 1.1085 0.8589 0.043 Uiso 1 1 calc R U . . .
C6C C 0.3728(3) 1.0079(3) 0.7400(3) 0.0369(9) Uani 1 1 d . . . . .
H6C H 0.3298 1.0377 0.7121 0.044 Uiso 1 1 calc R U . . .
O1D O 0.39464(18) 0.57958(17) 0.72213(17) 0.0263(5) Uani 1 1 d . . . . .
O2D O 0.3070(2) 0.5582(3) 0.8188(2) 0.0553(10) Uani 1 1 d . . . . .
C1D C 0.3836(3) 0.5870(3) 0.8038(3) 0.0317(8) Uani 1 1 d . . . . .
C2D C 0.4725(3) 0.6332(3) 0.8792(2) 0.0258(7) Uani 1 1 d . . . . .
C3D C 0.4562(3) 0.7274(3) 0.9316(3) 0.0413(10) Uani 1 1 d . . . . .
H3D1 H 0.4004 0.7206 0.9591 0.062 Uiso 1 1 calc R U . . .
H3D2 H 0.5135 0.7590 0.9783 0.062 Uiso 1 1 calc R U . . .
H3D3 H 0.4444 0.7626 0.8907 0.062 Uiso 1 1 calc R U . . .
C4D C 0.4869(3) 0.5746(3) 0.9399(3) 0.0351(9) Uani 1 1 d . . . . .
H4D1 H 0.4303 0.5683 0.9664 0.053 Uiso 1 1 calc R U . . .
H4D2 H 0.4956 0.5145 0.9047 0.053 Uiso 1 1 calc R U . . .
H4D3 H 0.5442 0.6035 0.9875 0.053 Uiso 1 1 calc R U . . .
N1D N 0.5572(2) 0.64423(19) 0.83779(18) 0.0201(6) Uani 1 1 d . . . . .
H1D1 H 0.5999 0.6108 0.8544 0.024 Uiso 1 1 calc R U . . .
H1D2 H 0.5869 0.7035 0.8593 0.024 Uiso 1 1 calc R U . . .
O2E O 0.72333(18) 0.79057(16) 0.83723(16) 0.0245(5) Uani 1 1 d . . . . .
C1E C 0.7447(3) 0.9534(2) 0.8758(2) 0.0229(7) Uani 1 1 d . . . . .
C2E C 0.7363(2) 0.8718(2) 0.8965(2) 0.0227(7) Uani 1 1 d . . . . .
C3E C 0.7415(3) 0.8743(3) 0.9871(2) 0.0287(8) Uani 1 1 d . . . . .
H3E H 0.7376 0.8193 1.0010 0.034 Uiso 1 1 calc R U . . .
C4E C 0.7520(3) 0.9540(3) 1.0536(3) 0.0310(8) Uani 1 1 d . . . . .
H4E H 0.7553 0.9538 1.1134 0.037 Uiso 1 1 calc R U . . .
C5E C 0.7649(3) 1.1209(3) 1.1059(3) 0.0340(9) Uani 1 1 d . . . . .
H5E H 0.7639 1.1196 1.1648 0.041 Uiso 1 1 calc R U . . .
C6E C 0.7730(3) 1.2022(3) 1.0892(3) 0.0346(9) Uani 1 1 d . . . . .
H6E H 0.7768 1.2570 1.1363 0.042 Uiso 1 1 calc R U . . .
C7E C 0.7757(3) 1.2041(3) 1.0028(3) 0.0314(8) Uani 1 1 d . . . . .
H7E H 0.7829 1.2606 0.9917 0.038 Uiso 1 1 calc R U . . .
C8E C 0.7680(3) 1.1250(2) 0.9334(3) 0.0281(8) Uani 1 1 d . . . . .
H8E H 0.7697 1.1278 0.8751 0.034 Uiso 1 1 calc R U . . .
C9E C 0.7575(2) 1.0396(2) 0.9476(2) 0.0242(7) Uani 1 1 d . . . . .
C10E C 0.7581(3) 1.0384(3) 1.0357(2) 0.0276(8) Uani 1 1 d . . . . .
C11E C 0.7369(3) 0.9540(2) 0.7854(2) 0.0257(7) Uani 1 1 d . . . . .
H11E H 0.7459 1.0117 0.7768 0.031 Uiso 1 1 calc R U . . .
N1E N 0.7188(2) 0.8834(2) 0.71413(19) 0.0232(6) Uani 1 1 d . . . . .
C12E C 0.7126(3) 0.8937(2) 0.6233(2) 0.0254(7) Uani 1 1 d . . . . .
C13E C 0.6688(4) 0.9797(3) 0.6179(3) 0.0476(12) Uani 1 1 d . . . . .
H13A H 0.6124 0.9819 0.6466 0.057 Uiso 1 1 calc R U . . .
H13B H 0.7174 1.0349 0.6519 0.057 Uiso 1 1 calc R U . . .
C14E C 0.6378(4) 0.9803(4) 0.5227(3) 0.0528(13) Uani 1 1 d . . . . .
H14A H 0.6113 1.0352 0.5235 0.079 Uiso 1 1 calc R U . . .
H14B H 0.6936 0.9796 0.4942 0.079 Uiso 1 1 calc R U . . .
H14C H 0.5886 0.9266 0.4889 0.079 Uiso 1 1 calc R U . . .
C15E C 0.8128(3) 0.8982(4) 0.6025(3) 0.0476(12) Uani 1 1 d . . . . .
H15A H 0.8357 0.8416 0.6043 0.057 Uiso 1 1 calc R U . . .
H15B H 0.8082 0.9006 0.5408 0.057 Uiso 1 1 calc R U . . .
O15E O 0.8823(3) 0.9732(3) 0.6614(3) 0.0725(13) Uani 1 1 d . . . . .
H15C H 0.8814 0.9761 0.7146 0.109 Uiso 1 1 calc R U . . .
C16E C 0.6462(3) 0.8075(3) 0.5601(3) 0.0321(8) Uani 1 1 d . . . . .
H16A H 0.5783 0.8127 0.5621 0.039 Uiso 1 1 calc R U . . .
H16B H 0.6546 0.7988 0.4980 0.039 Uiso 1 1 calc R U . . .
O16E O 0.66893(19) 0.73114(16) 0.58668(16) 0.0244(5) Uani 1 1 d . . . . .
O2F O 0.73584(18) 0.57190(16) 0.83760(16) 0.0225(5) Uani 1 1 d . . . . .
C1F C 0.8275(3) 0.4650(2) 0.8760(2) 0.0238(7) Uani 1 1 d . . . . .
C2F C 0.7764(2) 0.5368(2) 0.8964(2) 0.0216(7) Uani 1 1 d . . . . .
C3F C 0.7636(3) 0.5737(2) 0.9866(2) 0.0257(7) Uani 1 1 d . . . . .
H3F H 0.7286 0.6218 1.0008 0.031 Uiso 1 1 calc R U . . .
C4F C 0.8010(3) 0.5407(3) 1.0517(2) 0.0276(8) Uani 1 1 d . . . . .
H4F H 0.7882 0.5637 1.1098 0.033 Uiso 1 1 calc R U . . .
C5F C 0.9045(3) 0.4449(3) 1.1054(3) 0.0291(8) Uani 1 1 d . . . . .
H5F H 0.8914 0.4682 1.1635 0.035 Uiso 1 1 calc R U . . .
C6F C 0.9670(3) 0.3852(3) 1.0917(3) 0.0307(8) Uani 1 1 d . . . . .
H6F H 0.9982 0.3681 1.1398 0.037 Uiso 1 1 calc R U . . .
C7F C 0.9841(3) 0.3497(3) 1.0051(3) 0.0311(8) Uani 1 1 d . . . . .
H7F H 1.0277 0.3086 0.9951 0.037 Uiso 1 1 calc R U . . .
C8F C 0.9389(3) 0.3735(3) 0.9344(3) 0.0279(8) Uani 1 1 d . . . . .
H8F H 0.9512 0.3478 0.8765 0.033 Uiso 1 1 calc R U . . .
C9F C 0.8744(3) 0.4356(2) 0.9471(2) 0.0242(7) Uani 1 1 d . . . . .
C10F C 0.8591(3) 0.4725(2) 1.0350(2) 0.0252(7) Uani 1 1 d . . . . .
C11F C 0.8285(3) 0.4166(2) 0.7850(2) 0.0255(7) Uani 1 1 d . . . . .
H11F H 0.8592 0.3652 0.7755 0.031 Uiso 1 1 calc R U . . .
N1F N 0.7921(2) 0.4353(2) 0.7145(2) 0.0256(6) Uani 1 1 d . . . . .
C12F C 0.7953(3) 0.3745(3) 0.6234(2) 0.0357(10) Uani 1 1 d . . . . .
C13F C 0.8888(6) 0.3360(6) 0.6171(4) 0.063(2) Uani 0.768(7) 1 d . . P A 1
H13C H 0.8857 0.2848 0.6416 0.076 Uiso 0.768(7) 1 calc R U P A 1
H13D H 0.8912 0.3112 0.5531 0.076 Uiso 0.768(7) 1 calc R U P A 1
C14F C 0.9746(4) 0.3975(5) 0.6616(5) 0.0699(17) Uani 0.768(7) 1 d . . P A 1
H14D H 1.0295 0.3665 0.6536 0.105 Uiso 0.768(7) 1 calc R U P A 1
H14E H 0.9799 0.4477 0.6368 0.105 Uiso 0.768(7) 1 calc R U P A 1
H14F H 0.9744 0.4212 0.7255 0.105 Uiso 0.768(7) 1 calc R U P A 1
C15F C 0.7113(5) 0.2952(4) 0.5979(3) 0.0441(17) Uani 0.768(7) 1 d . . P A 1
H15D H 0.7140 0.2684 0.6470 0.053 Uiso 0.768(7) 1 calc R U P A 1
H15E H 0.6501 0.3183 0.5916 0.053 Uiso 0.768(7) 1 calc R U P A 1
O15F O 0.7111(5) 0.2258(3) 0.5168(3) 0.0661(18) Uani 0.768(7) 1 d . . P A 1
H15F H 0.6730 0.2327 0.4745 0.099 Uiso 0.768(7) 1 calc R U P A 1
C16F C 0.7797(4) 0.4328(4) 0.5610(3) 0.0325(13) Uani 0.768(7) 1 d . . P A 1
H16C H 0.8414 0.4719 0.5650 0.039 Uiso 0.768(7) 1 calc R U P A 1
H16D H 0.7564 0.3930 0.4983 0.039 Uiso 0.768(7) 1 calc R U P A 1
O15G O 0.763(2) 0.2096(16) 0.5352(14) 0.099(8) Uiso 0.232(7) 1 d D . P A 2
H15G H 0.7052 0.2049 0.5096 0.149 Uiso 0.232(7) 1 calc R U P A 2
C13G C 0.8974(12) 0.4036(12) 0.6093(12) 0.031(4) Uiso 0.232(7) 1 d . . P A 2
H13G H 0.8997 0.3678 0.5475 0.037 Uiso 0.232(7) 1 calc R U P A 2
H13H H 0.9034 0.4678 0.6113 0.037 Uiso 0.232(7) 1 calc R U P A 2
C14G C 0.9746(4) 0.3975(5) 0.6616(5) 0.0699(17) Uani 0.232(7) 1 d . . P A 2
H14X H 1.0319 0.4190 0.6419 0.105 Uiso 0.232(7) 1 calc R U P A 2
H14Y H 0.9767 0.4348 0.7232 0.105 Uiso 0.232(7) 1 calc R U P A 2
H14Z H 0.9731 0.3340 0.6590 0.105 Uiso 0.232(7) 1 calc R U P A 2
C15G C 0.7797(14) 0.2720(12) 0.6248(12) 0.038(5) Uiso 0.232(7) 1 d D . P A 2
H15X H 0.8375 0.2623 0.6614 0.046 Uiso 0.232(7) 1 calc R U P A 2
H15Y H 0.7241 0.2608 0.6523 0.046 Uiso 0.232(7) 1 calc R U P A 2
C16G C 0.7181(11) 0.3947(10) 0.5623(10) 0.022(3) Uiso 0.232(7) 1 d . . P A 2
H16E H 0.7310 0.3761 0.5011 0.026 Uiso 0.232(7) 1 calc R U P A 2
H16F H 0.6558 0.3580 0.5608 0.026 Uiso 0.232(7) 1 calc R U P A 2
O1F O 0.71014(18) 0.48809(17) 0.58767(16) 0.0251(5) Uani 1 1 d . . . . .
N1 N 0.6757(4) 0.7438(3) 0.1390(3) 0.0593(12) Uani 1 1 d . . . . .
C1 C 0.6917(4) 0.7220(4) 0.2011(4) 0.0513(12) Uani 1 1 d . . . . .
C2 C 0.7153(5) 0.6900(5) 0.2783(4) 0.0755(19) Uani 1 1 d . . . . .
H2X H 0.7229 0.6264 0.2574 0.113 Uiso 1 1 calc R U . . .
H2Y H 0.6633 0.6953 0.3116 0.113 Uiso 1 1 calc R U . . .
H2Z H 0.7756 0.7271 0.3175 0.113 Uiso 1 1 calc R U . . .
N2 N 0.9786(3) 0.9718(3) 0.8462(4) 0.0633(13) Uani 1 1 d . . . . .
C3 C 0.9798(3) 0.9180(3) 0.8809(3) 0.0443(11) Uani 1 1 d . . . . .
C4 C 0.9792(3) 0.8483(3) 0.9244(3) 0.0412(10) Uani 1 1 d . . . . .
H4X H 1.0331 0.8168 0.9134 0.062 Uiso 1 1 calc R U . . .
H4Y H 0.9184 0.8047 0.9001 0.062 Uiso 1 1 calc R U . . .
H4Z H 0.9855 0.8766 0.9889 0.062 Uiso 1 1 calc R U . . .
N3 N 1.0686(6) 1.1597(6) 0.8066(6) 0.049(2) Uiso 0.5 1 d . . P B 3
C5 C 0.9672(11) 1.1689(10) 0.7778(10) 0.077(4) Uiso 0.5 1 d . . P B 3
C6 C 0.8828(9) 1.1792(9) 0.7582(9) 0.066(3) Uiso 0.5 1 d . . P B 3
H6D H 0.8395 1.1204 0.7401 0.100 Uiso 0.5 1 calc R U P B 3
H6G H 0.8761 1.2045 0.7087 0.100 Uiso 0.5 1 calc R U P B 3
H6H H 0.8662 1.2209 0.8103 0.100 Uiso 0.5 1 calc R U P B 3
O1M O 0.7314(2) 0.5512(2) 0.4237(2) 0.0446(8) Uani 1 1 d . . . . .
H1M H 0.7106 0.5129 0.3726 0.067 Uiso 1 1 d R U . . .
C1M C 0.8266(5) 0.5832(5) 0.4341(5) 0.088(2) Uani 1 1 d . . . . .
H1M1 H 0.8554 0.6110 0.4980 0.132 Uiso 1 1 calc R U . . .
H1M2 H 0.8345 0.6287 0.4036 0.132 Uiso 1 1 calc R U . . .
H1M3 H 0.8586 0.5330 0.4082 0.132 Uiso 1 1 calc R U . . .
C8 C 0.8990(8) 0.0925(7) 0.5229(7) 0.071(3) Uiso 0.6 1 d . . P . .
H8A H 0.9668 0.1219 0.5365 0.106 Uiso 0.3 1 calc R U P C 4
H8B H 0.8846 0.0734 0.5733 0.106 Uiso 0.3 1 calc R U P C 4
H8C H 0.8578 0.1355 0.5126 0.106 Uiso 0.3 1 calc R U P C 4
H8X H 0.8916 0.0550 0.4604 0.106 Uiso 0.3 1 calc R U P D 5
H8Y H 0.8522 0.1334 0.5270 0.106 Uiso 0.3 1 calc R U P D 5
H8Z H 0.8878 0.0533 0.5594 0.106 Uiso 0.3 1 calc R U P D 5
N4 N 1.0640(14) 0.1848(13) 0.5812(12) 0.074(5) Uiso 0.3 1 d . . P E 5
C7 C 0.9911(11) 0.1430(10) 0.5535(10) 0.038(3) Uiso 0.3 1 d . . P E 5
N5 N 0.8534(13) -0.0606(13) 0.3709(13) 0.074(5) Uiso 0.3 1 d . . P E 4
C9 C 0.8805(18) 0.0119(17) 0.4412(17) 0.081(6) Uiso 0.3 1 d . . P E 4
O1W O 1.1086(19) 1.1110(18) 0.7354(18) 0.061(7) Uiso 0.15 1 d . . P F 6
O2W O 1.0574(18) 1.2056(18) 0.7716(17) 0.056(6) Uiso 0.15 1 d . . P F 6
O3W O 1.038(2) 1.252(2) 0.737(2) 0.074(8) Uiso 0.15 1 d . . P F 6


_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
Ca O16E 2.346(3) . ?
Ca O1M 2.353(3) . ?
Ca O1A 2.363(3) . ?
Ca O1F 2.373(3) . ?
Ca O1 2.393(3) . ?
Ca O1 2.415(3) 2_666 ?
Ca O2 2.625(3) . ?
Ca Mn1 3.3824(14) . ?
Ca Mn2 3.4428(18) . ?
Ca Mn3 3.4725(14) . ?
Ca Ca 3.739(2) 2_666 ?
Mn1 O2 1.909(2) . ?
Mn1 O1 1.916(2) . ?
Mn1 O1D 1.926(3) . ?
Mn1 N1D 2.040(3) . ?
Mn1 O2A 2.170(2) 2_666 ?
Mn1 O1C 2.210(2) . ?
Mn1 Mn2 3.1944(14) . ?
Mn2 O16E 1.874(3) . ?
Mn2 O2E 1.892(2) . ?
Mn2 O2 1.920(2) . ?
Mn2 N1E 1.977(3) . ?
Mn2 O1B 2.138(3) . ?
Mn2 O1C 2.498(3) . ?
Mn3 O1F 1.877(3) . ?
Mn3 O2F 1.903(2) . ?
Mn3 O2 1.928(2) . ?
Mn3 N1F 1.981(3) . ?
Mn3 O2B 2.142(3) . ?
Mn3 O2A 2.509(3) 2_666 ?
O1 Ca 2.415(3) 2_666 ?
O1 H1 0.8600 . ?
O1A C7A 1.242(4) . ?
O2A C7A 1.275(4) . ?
O2A Mn1 2.170(2) 2_666 ?
O2A Mn3 2.509(3) 2_666 ?
C7A C1A 1.503(5) . ?
C1A C6A 1.375(5) . ?
C1A C2A 1.395(6) . ?
C2A C3A 1.392(6) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.375(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.377(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.385(5) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
O1B C7B 1.264(4) . ?
O2B C7B 1.253(4) . ?
C7B C1B 1.508(5) . ?
C1B C6B 1.390(6) . ?
C1B C2B 1.394(5) . ?
C2B C3B 1.387(6) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.366(7) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.400(7) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.384(6) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
O1C C7C 1.281(4) . ?
O2C C7C 1.251(4) . ?
C7C C1C 1.506(5) . ?
C1C C2C 1.385(5) . ?
C1C C3C 1.394(5) . ?
C2C C4C 1.394(5) . ?
C2C H2C 0.9500 . ?
C3C C6C 1.396(5) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.374(6) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.376(6) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
O1D C1D 1.314(5) . ?
O2D C1D 1.217(5) . ?
C1D C2D 1.536(6) . ?
C2D N1D 1.486(4) . ?
C2D C4D 1.526(5) . ?
C2D C3D 1.536(5) . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
C4D H4D1 0.9800 . ?
C4D H4D2 0.9800 . ?
C4D H4D3 0.9800 . ?
N1D H1D1 0.9100 . ?
N1D H1D2 0.9100 . ?
O2E C2E 1.315(4) . ?
C1E C2E 1.408(5) . ?
C1E C11E 1.434(5) . ?
C1E C9E 1.462(5) . ?
C2E C3E 1.425(5) . ?
C3E C4E 1.355(5) . ?
C3E H3E 0.9500 . ?
C4E C10E 1.428(6) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.371(6) . ?
C5E C10E 1.422(5) . ?
C5E H5E 0.9500 . ?
C6E C7E 1.396(6) . ?
C6E H6E 0.9500 . ?
C7E C8E 1.378(5) . ?
C7E H7E 0.9500 . ?
C8E C9E 1.415(5) . ?
C8E H8E 0.9500 . ?
C9E C10E 1.412(5) . ?
C11E N1E 1.297(4) . ?
C11E H11E 0.9500 . ?
N1E C12E 1.497(4) . ?
C12E C15E 1.519(6) . ?
C12E C16E 1.522(5) . ?
C12E C13E 1.574(6) . ?
C13E C14E 1.518(6) . ?
C13E H13A 0.9900 . ?
C13E H13B 0.9900 . ?
C14E H14A 0.9800 . ?
C14E H14B 0.9800 . ?
C14E H14C 0.9800 . ?
C15E O15E 1.419(6) . ?
C15E H15A 0.9900 . ?
C15E H15B 0.9900 . ?
O15E H15C 0.8400 . ?
C16E O16E 1.439(4) . ?
C16E H16A 0.9900 . ?
C16E H16B 0.9900 . ?
O2F C2F 1.315(4) . ?
C1F C2F 1.405(5) . ?
C1F C11F 1.432(5) . ?
C1F C9F 1.446(5) . ?
C2F C3F 1.437(5) . ?
C3F C4F 1.358(5) . ?
C3F H3F 0.9500 . ?
C4F C10F 1.425(5) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.369(5) . ?
C5F C10F 1.413(5) . ?
C5F H5F 0.9500 . ?
C6F C7F 1.405(6) . ?
C6F H6F 0.9500 . ?
C7F C8F 1.380(5) . ?
C7F H7F 0.9500 . ?
C8F C9F 1.419(5) . ?
C8F H8F 0.9500 . ?
C9F C10F 1.417(5) . ?
C11F N1F 1.292(5) . ?
C11F H11F 0.9500 . ?
N1F C12F 1.499(5) . ?
C12F C16G 1.481(15) . ?
C12F C15F 1.525(8) . ?
C12F C13F 1.540(7) . ?
C12F C13G 1.546(18) . ?
C12F C16F 1.547(6) . ?
C12F C15G 1.601(19) . ?
C13F C14F 1.400(10) . ?
C13F H13C 0.9900 . ?
C13F H13D 0.9900 . ?
C14F H14D 0.9800 . ?
C14F H14E 0.9800 . ?
C14F H14F 0.9800 . ?
C15F O15F 1.426(6) . ?
C15F H15D 0.9900 . ?
C15F H15E 0.9900 . ?
O15F H15F 0.8400 . ?
C16F O1F 1.434(5) . ?
C16F H16C 0.9900 . ?
C16F H16D 0.9900 . ?
O15G C15G 1.440(17) . ?
O15G H15G 0.8400 . ?
C13G C14G 1.306(18) . ?
C13G H13G 0.9900 . ?
C13G H13H 0.9900 . ?
C14G H14X 0.9800 . ?
C14G H14Y 0.9800 . ?
C14G H14Z 0.9800 . ?
C15G H15X 0.9900 . ?
C15G H15Y 0.9900 . ?
C16G O1F 1.425(15) . ?
C16G H16E 0.9900 . ?
C16G H16F 0.9900 . ?
N1 C1 1.140(7) . ?
C1 C2 1.469(8) . ?
C2 H2X 0.9800 . ?
C2 H2Y 0.9800 . ?
C2 H2Z 0.9800 . ?
N2 C3 1.139(6) . ?
C3 C4 1.455(7) . ?
C4 H4X 0.9800 . ?
C4 H4Y 0.9800 . ?
C4 H4Z 0.9800 . ?
N3 C5 1.488(16) . ?
C5 C6 1.240(17) . ?
C6 H6D 0.9800 . ?
C6 H6G 0.9800 . ?
C6 H6H 0.9800 . ?
O1M C1M 1.357(7) . ?
O1M H1M 0.8400 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
C8 C7 1.380(18) . ?
C8 C9 1.49(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8X 0.9800 . ?
C8 H8Y 0.9800 . ?
C8 H8Z 0.9800 . ?
N4 C7 1.11(2) . ?
N5 C9 1.31(3) . ?
O1W O2W 1.72(4) . ?
O2W O3W 1.07(3) . ?

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
O16E Ca O1M 98.16(11) . . ?
O16E Ca O1A 79.17(9) . . ?
O1M Ca O1A 81.17(11) . . ?
O16E Ca O1F 112.83(10) . . ?
O1M Ca O1F 82.08(10) . . ?
O1A Ca O1F 160.67(9) . . ?
O16E Ca O1 92.86(9) . . ?
O1M Ca O1 164.10(10) . . ?
O1A Ca O1 89.75(10) . . ?
O1F Ca O1 104.17(9) . . ?
O16E Ca O1 162.04(9) . 2_666 ?
O1M Ca O1 88.33(11) . 2_666 ?
O1A Ca O1 85.36(9) . 2_666 ?
O1F Ca O1 84.56(9) . 2_666 ?
O1 Ca O1 77.89(9) . 2_666 ?
O16E Ca O2 64.41(8) . . ?
O1M Ca O2 127.73(10) . . ?
O1A Ca O2 134.85(9) . . ?
O1F Ca O2 64.05(8) . . ?
O1 Ca O2 67.56(8) . . ?
O1 Ca O2 123.83(9) 2_666 . ?
O16E Ca Mn1 79.07(7) . . ?
O1M Ca Mn1 160.84(9) . . ?
O1A Ca Mn1 116.43(8) . . ?
O1F Ca Mn1 81.62(7) . . ?
O1 Ca Mn1 33.53(6) . . ?
O1 Ca Mn1 100.07(7) 2_666 . ?
O2 Ca Mn1 34.20(5) . . ?
O16E Ca Mn2 31.02(6) . . ?
O1M Ca Mn2 113.51(9) . . ?
O1A Ca Mn2 107.91(7) . . ?
O1F Ca Mn2 87.64(7) . . ?
O1 Ca Mn2 81.65(7) . . ?
O1 Ca Mn2 155.56(6) 2_666 . ?
O2 Ca Mn2 33.58(5) . . ?
Mn1 Ca Mn2 55.80(3) . . ?
O16E Ca Mn3 88.95(7) . . ?
O1M Ca Mn3 104.66(9) . . ?
O1A Ca Mn3 167.47(7) . . ?
O1F Ca Mn3 30.73(6) . . ?
O1 Ca Mn3 86.88(6) . . ?
O1 Ca Mn3 105.67(7) 2_666 . ?
O2 Ca Mn3 33.34(5) . . ?
Mn1 Ca Mn3 56.58(3) . . ?
Mn2 Ca Mn3 59.66(3) . . ?
O16E Ca Ca 130.27(8) . 2_666 ?
O1M Ca Ca 126.63(9) . 2_666 ?
O1A Ca Ca 86.84(8) . 2_666 ?
O1F Ca Ca 95.48(8) . 2_666 ?
O1 Ca Ca 39.16(6) . 2_666 ?
O1 Ca Ca 38.73(6) 2_666 2_666 ?
O2 Ca Ca 96.62(7) . 2_666 ?
Mn1 Ca Ca 65.13(4) . 2_666 ?
Mn2 Ca Ca 119.67(4) . 2_666 ?
Mn3 Ca Ca 98.03(4) . 2_666 ?
O2 Mn1 O1 93.97(11) . . ?
O2 Mn1 O1D 173.93(11) . . ?
O1 Mn1 O1D 91.64(11) . . ?
O2 Mn1 N1D 92.46(11) . . ?
O1 Mn1 N1D 173.10(11) . . ?
O1D Mn1 N1D 82.04(12) . . ?
O2 Mn1 O2A 82.31(10) . 2_666 ?
O1 Mn1 O2A 98.33(10) . 2_666 ?
O1D Mn1 O2A 94.59(11) . 2_666 ?
N1D Mn1 O2A 85.00(11) . 2_666 ?
O2 Mn1 O1C 84.76(10) . . ?
O1 Mn1 O1C 94.38(10) . . ?
O1D Mn1 O1C 97.14(10) . . ?
N1D Mn1 O1C 83.73(11) . . ?
O2A Mn1 O1C 162.43(10) 2_666 . ?
O2 Mn1 Mn2 33.56(7) . . ?
O1 Mn1 Mn2 96.15(8) . . ?
O1D Mn1 Mn2 147.79(8) . . ?
N1D Mn1 Mn2 87.85(9) . . ?
O2A Mn1 Mn2 114.98(8) 2_666 . ?
O1C Mn1 Mn2 51.20(7) . . ?
O2 Mn1 Ca 50.62(8) . . ?
O1 Mn1 Ca 43.61(8) . . ?
O1D Mn1 Ca 134.70(8) . . ?
N1D Mn1 Ca 143.00(8) . . ?
O2A Mn1 Ca 87.29(7) 2_666 . ?
O1C Mn1 Ca 93.65(7) . . ?
Mn2 Mn1 Ca 63.06(4) . . ?
O16E Mn2 O2E 172.84(11) . . ?
O16E Mn2 O2 89.00(11) . . ?
O2E Mn2 O2 94.96(11) . . ?
O16E Mn2 N1E 83.70(12) . . ?
O2E Mn2 N1E 91.23(12) . . ?
O2 Mn2 N1E 166.75(12) . . ?
O16E Mn2 O1B 91.49(12) . . ?
O2E Mn2 O1B 93.74(12) . . ?
O2 Mn2 O1B 99.25(11) . . ?
N1E Mn2 O1B 92.00(12) . . ?
O16E Mn2 O1C 92.12(10) . . ?
O2E Mn2 O1C 83.01(10) . . ?
O2 Mn2 O1C 76.92(9) . . ?
N1E Mn2 O1C 92.28(11) . . ?
O1B Mn2 O1C 174.68(10) . . ?
O16E Mn2 Mn1 91.03(9) . . ?
O2E Mn2 Mn1 89.04(9) . . ?
O2 Mn2 Mn1 33.34(7) . . ?
N1E Mn2 Mn1 135.44(9) . . ?
O1B Mn2 Mn1 132.45(8) . . ?
O1C Mn2 Mn1 43.58(6) . . ?
O16E Mn2 Ca 40.16(8) . . ?
O2E Mn2 Ca 144.10(8) . . ?
O2 Mn2 Ca 49.14(7) . . ?
N1E Mn2 Ca 123.72(9) . . ?
O1B Mn2 Ca 92.98(9) . . ?
O1C Mn2 Ca 87.27(7) . . ?
Mn1 Mn2 Ca 61.14(4) . . ?
O1F Mn3 O2F 168.29(11) . . ?
O1F Mn3 O2 88.64(10) . . ?
O2F Mn3 O2 96.30(10) . . ?
O1F Mn3 N1F 83.68(12) . . ?
O2F Mn3 N1F 90.17(11) . . ?
O2 Mn3 N1F 170.19(12) . . ?
O1F Mn3 O2B 93.61(12) . . ?
O2F Mn3 O2B 96.13(11) . . ?
O2 Mn3 O2B 98.60(11) . . ?
N1F Mn3 O2B 87.99(12) . . ?
O1F Mn3 O2A 89.61(11) . 2_666 ?
O2F Mn3 O2A 81.69(10) . 2_666 ?
O2 Mn3 O2A 73.37(9) . 2_666 ?
N1F Mn3 O2A 100.41(11) . 2_666 ?
O2B Mn3 O2A 171.30(9) . 2_666 ?
O1F Mn3 Ca 40.24(7) . . ?
O2F Mn3 Ca 143.88(7) . . ?
O2 Mn3 Ca 48.43(7) . . ?
N1F Mn3 Ca 123.82(9) . . ?
O2B Mn3 Ca 96.85(8) . . ?
O2A Mn3 Ca 80.43(6) 2_666 . ?
Mn1 O1 Ca 102.87(11) . . ?
Mn1 O1 Ca 124.78(12) . 2_666 ?
Ca O1 Ca 102.10(9) . 2_666 ?
Mn1 O1 H1 108.6 . . ?
Ca O1 H1 108.6 . . ?
Ca O1 H1 108.6 2_666 . ?
Mn1 O2 Mn2 113.09(11) . . ?
Mn1 O2 Mn3 115.75(12) . . ?
Mn2 O2 Mn3 126.74(13) . . ?
Mn1 O2 Ca 95.19(10) . . ?
Mn2 O2 Ca 97.27(10) . . ?
Mn3 O2 Ca 98.23(9) . . ?
C7A O1A Ca 142.1(2) . . ?
C7A O2A Mn1 131.2(2) . 2_666 ?
C7A O2A Mn3 127.7(2) . 2_666 ?
Mn1 O2A Mn3 87.68(9) 2_666 2_666 ?
O1A C7A O2A 124.6(3) . . ?
O1A C7A C1A 119.8(3) . . ?
O2A C7A C1A 115.6(3) . . ?
C6A C1A C2A 119.1(4) . . ?
C6A C1A C7A 120.9(3) . . ?
C2A C1A C7A 119.9(4) . . ?
C3A C2A C1A 119.5(4) . . ?
C3A C2A H2A 120.2 . . ?
C1A C2A H2A 120.2 . . ?
C4A C3A C2A 120.6(5) . . ?
C4A C3A H3A 119.7 . . ?
C2A C3A H3A 119.7 . . ?
C3A C4A C5A 119.8(4) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A C6A 119.9(4) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C1A C6A C5A 121.1(4) . . ?
C1A C6A H6A 119.5 . . ?
C5A C6A H6A 119.5 . . ?
C7B O1B Mn2 132.2(3) . . ?
C7B O2B Mn3 133.3(2) . . ?
O2B C7B O1B 125.3(3) . . ?
O2B C7B C1B 117.8(3) . . ?
O1B C7B C1B 116.9(3) . . ?
C6B C1B C2B 119.1(4) . . ?
C6B C1B C7B 120.7(3) . . ?
C2B C1B C7B 120.2(4) . . ?
C3B C2B C1B 120.0(4) . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C4B C3B C2B 120.7(4) . . ?
C4B C3B H3B 119.6 . . ?
C2B C3B H3B 119.6 . . ?
C3B C4B C5B 119.9(4) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C6B C5B C4B 119.6(4) . . ?
C6B C5B H5B 120.2 . . ?
C4B C5B H5B 120.2 . . ?
C5B C6B C1B 120.6(4) . . ?
C5B C6B H6B 119.7 . . ?
C1B C6B H6B 119.7 . . ?
C7C O1C Mn1 123.0(2) . . ?
C7C O1C Mn2 128.9(2) . . ?
Mn1 O1C Mn2 85.22(8) . . ?
O2C C7C O1C 123.4(3) . . ?
O2C C7C C1C 120.0(3) . . ?
O1C C7C C1C 116.6(3) . . ?
C2C C1C C3C 119.4(3) . . ?
C2C C1C C7C 119.9(3) . . ?
C3C C1C C7C 120.8(3) . . ?
C1C C2C C4C 120.2(4) . . ?
C1C C2C H2C 119.9 . . ?
C4C C2C H2C 119.9 . . ?
C1C C3C C6C 120.0(4) . . ?
C1C C3C H3C 120.0 . . ?
C6C C3C H3C 120.0 . . ?
C5C C4C C2C 120.0(4) . . ?
C5C C4C H4C 120.0 . . ?
C2C C4C H4C 120.0 . . ?
C4C C5C C6C 120.5(4) . . ?
C4C C5C H5C 119.7 . . ?
C6C C5C H5C 119.7 . . ?
C5C C6C C3C 119.9(4) . . ?
C5C C6C H6C 120.0 . . ?
C3C C6C H6C 120.0 . . ?
C1D O1D Mn1 119.0(2) . . ?
O2D C1D O1D 121.7(4) . . ?
O2D C1D C2D 121.9(4) . . ?
O1D C1D C2D 116.4(3) . . ?
N1D C2D C4D 110.9(3) . . ?
N1D C2D C1D 108.2(3) . . ?
C4D C2D C1D 109.3(3) . . ?
N1D C2D C3D 109.0(3) . . ?
C4D C2D C3D 111.1(3) . . ?
C1D C2D C3D 108.3(3) . . ?
C2D C3D H3D1 109.5 . . ?
C2D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
C2D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
C2D C4D H4D1 109.5 . . ?
C2D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
C2D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?
C2D N1D Mn1 113.4(2) . . ?
C2D N1D H1D1 108.9 . . ?
Mn1 N1D H1D1 108.9 . . ?
C2D N1D H1D2 108.9 . . ?
Mn1 N1D H1D2 108.9 . . ?
H1D1 N1D H1D2 107.7 . . ?
C2E O2E Mn2 130.0(2) . . ?
C2E C1E C11E 121.6(3) . . ?
C2E C1E C9E 119.4(3) . . ?
C11E C1E C9E 118.9(3) . . ?
O2E C2E C1E 124.5(3) . . ?
O2E C2E C3E 115.9(3) . . ?
C1E C2E C3E 119.7(3) . . ?
C4E C3E C2E 121.1(4) . . ?
C4E C3E H3E 119.5 . . ?
C2E C3E H3E 119.5 . . ?
C3E C4E C10E 121.4(4) . . ?
C3E C4E H4E 119.3 . . ?
C10E C4E H4E 119.3 . . ?
C6E C5E C10E 120.6(4) . . ?
C6E C5E H5E 119.7 . . ?
C10E C5E H5E 119.7 . . ?
C5E C6E C7E 119.7(4) . . ?
C5E C6E H6E 120.2 . . ?
C7E C6E H6E 120.2 . . ?
C8E C7E C6E 120.9(4) . . ?
C8E C7E H7E 119.6 . . ?
C6E C7E H7E 119.6 . . ?
C7E C8E C9E 121.1(4) . . ?
C7E C8E H8E 119.5 . . ?
C9E C8E H8E 119.5 . . ?
C10E C9E C8E 117.8(3) . . ?
C10E C9E C1E 118.8(3) . . ?
C8E C9E C1E 123.4(3) . . ?
C9E C10E C5E 120.0(4) . . ?
C9E C10E C4E 119.6(3) . . ?
C5E C10E C4E 120.5(4) . . ?
N1E C11E C1E 126.3(3) . . ?
N1E C11E H11E 116.8 . . ?
C1E C11E H11E 116.8 . . ?
C11E N1E C12E 120.9(3) . . ?
C11E N1E Mn2 126.1(3) . . ?
C12E N1E Mn2 113.0(2) . . ?
N1E C12E C15E 108.3(3) . . ?
N1E C12E C16E 104.6(3) . . ?
C15E C12E C16E 110.2(3) . . ?
N1E C12E C13E 111.3(3) . . ?
C15E C12E C13E 111.9(4) . . ?
C16E C12E C13E 110.4(3) . . ?
C14E C13E C12E 113.2(4) . . ?
C14E C13E H13A 108.9 . . ?
C12E C13E H13A 108.9 . . ?
C14E C13E H13B 108.9 . . ?
C12E C13E H13B 108.9 . . ?
H13A C13E H13B 107.8 . . ?
C13E C14E H14A 109.5 . . ?
C13E C14E H14B 109.5 . . ?
H14A C14E H14B 109.5 . . ?
C13E C14E H14C 109.5 . . ?
H14A C14E H14C 109.5 . . ?
H14B C14E H14C 109.5 . . ?
O15E C15E C12E 114.9(4) . . ?
O15E C15E H15A 108.5 . . ?
C12E C15E H15A 108.5 . . ?
O15E C15E H15B 108.5 . . ?
C12E C15E H15B 108.5 . . ?
H15A C15E H15B 107.5 . . ?
C15E O15E H15C 109.5 . . ?
O16E C16E C12E 109.3(3) . . ?
O16E C16E H16A 109.8 . . ?
C12E C16E H16A 109.8 . . ?
O16E C16E H16B 109.8 . . ?
C12E C16E H16B 109.8 . . ?
H16A C16E H16B 108.3 . . ?
C16E O16E Mn2 114.2(2) . . ?
C16E O16E Ca 132.1(2) . . ?
Mn2 O16E Ca 108.82(11) . . ?
C2F O2F Mn3 130.5(2) . . ?
C2F C1F C11F 120.8(3) . . ?
C2F C1F C9F 119.7(3) . . ?
C11F C1F C9F 119.4(3) . . ?
O2F C2F C1F 124.5(3) . . ?
O2F C2F C3F 116.4(3) . . ?
C1F C2F C3F 119.0(3) . . ?
C4F C3F C2F 120.9(3) . . ?
C4F C3F H3F 119.6 . . ?
C2F C3F H3F 119.6 . . ?
C3F C4F C10F 121.6(3) . . ?
C3F C4F H4F 119.2 . . ?
C10F C4F H4F 119.2 . . ?
C6F C5F C10F 121.3(4) . . ?
C6F C5F H5F 119.4 . . ?
C10F C5F H5F 119.4 . . ?
C5F C6F C7F 118.8(4) . . ?
C5F C6F H6F 120.6 . . ?
C7F C6F H6F 120.6 . . ?
C8F C7F C6F 121.3(4) . . ?
C8F C7F H7F 119.4 . . ?
C6F C7F H7F 119.4 . . ?
C7F C8F C9F 121.0(4) . . ?
C7F C8F H8F 119.5 . . ?
C9F C8F H8F 119.5 . . ?
C10F C9F C8F 117.3(3) . . ?
C10F C9F C1F 119.5(3) . . ?
C8F C9F C1F 123.2(3) . . ?
C5F C10F C9F 120.3(3) . . ?
C5F C10F C4F 120.8(3) . . ?
C9F C10F C4F 118.8(3) . . ?
N1F C11F C1F 127.0(3) . . ?
N1F C11F H11F 116.5 . . ?
C1F C11F H11F 116.5 . . ?
C11F N1F C12F 120.1(3) . . ?
C11F N1F Mn3 126.3(2) . . ?
C12F N1F Mn3 113.6(2) . . ?
C16G C12F N1F 104.3(6) . . ?
N1F C12F C15F 106.9(4) . . ?
N1F C12F C13F 114.9(4) . . ?
C15F C12F C13F 108.3(5) . . ?
C16G C12F C13G 113.2(9) . . ?
N1F C12F C13G 105.2(7) . . ?
N1F C12F C16F 105.1(3) . . ?
C15F C12F C16F 110.4(4) . . ?
C13F C12F C16F 111.1(4) . . ?
C16G C12F C15G 114.6(10) . . ?
N1F C12F C15G 107.9(7) . . ?
C13G C12F C15G 110.8(10) . . ?
C14F C13F C12F 115.9(6) . . ?
C14F C13F H13C 108.3 . . ?
C12F C13F H13C 108.3 . . ?
C14F C13F H13D 108.3 . . ?
C12F C13F H13D 108.3 . . ?
H13C C13F H13D 107.4 . . ?
C13F C14F H14D 109.5 . . ?
C13F C14F H14E 109.5 . . ?
H14D C14F H14E 109.5 . . ?
C13F C14F H14F 109.5 . . ?
H14D C14F H14F 109.5 . . ?
H14E C14F H14F 109.5 . . ?
O15F C15F C12F 113.5(5) . . ?
O15F C15F H15D 108.9 . . ?
C12F C15F H15D 108.9 . . ?
O15F C15F H15E 108.9 . . ?
C12F C15F H15E 108.9 . . ?
H15D C15F H15E 107.7 . . ?
C15F O15F H15F 109.5 . . ?
O1F C16F C12F 109.0(4) . . ?
O1F C16F H16C 109.9 . . ?
C12F C16F H16C 109.9 . . ?
O1F C16F H16D 109.9 . . ?
C12F C16F H16D 109.9 . . ?
H16C C16F H16D 108.3 . . ?
C15G O15G H15G 109.5 . . ?
C14G C13G C12F 121.7(13) . . ?
C14G C13G H13G 106.9 . . ?
C12F C13G H13G 106.9 . . ?
C14G C13G H13H 106.9 . . ?
C12F C13G H13H 106.9 . . ?
H13G C13G H13H 106.7 . . ?
C13G C14G H14X 109.5 . . ?
C13G C14G H14Y 109.5 . . ?
H14X C14G H14Y 109.5 . . ?
C13G C14G H14Z 109.5 . . ?
H14X C14G H14Z 109.5 . . ?
H14Y C14G H14Z 109.5 . . ?
O15G C15G C12F 110.3(16) . . ?
O15G C15G H15X 109.6 . . ?
C12F C15G H15X 109.6 . . ?
O15G C15G H15Y 109.6 . . ?
C12F C15G H15Y 109.6 . . ?
H15X C15G H15Y 108.1 . . ?
O1F C16G C12F 113.3(10) . . ?
O1F C16G H16E 108.9 . . ?
C12F C16G H16E 108.9 . . ?
O1F C16G H16F 108.9 . . ?
C12F C16G H16F 108.9 . . ?
H16E C16G H16F 107.7 . . ?
C16G O1F Mn3 112.3(6) . . ?
C16F O1F Mn3 112.8(3) . . ?
C16G O1F Ca 133.1(6) . . ?
C16F O1F Ca 132.9(2) . . ?
Mn3 O1F Ca 109.02(11) . . ?
N1 C1 C2 176.8(6) . . ?
C1 C2 H2X 109.5 . . ?
C1 C2 H2Y 109.5 . . ?
H2X C2 H2Y 109.5 . . ?
C1 C2 H2Z 109.5 . . ?
H2X C2 H2Z 109.5 . . ?
H2Y C2 H2Z 109.5 . . ?
N2 C3 C4 178.8(6) . . ?
C3 C4 H4X 109.5 . . ?
C3 C4 H4Y 109.5 . . ?
H4X C4 H4Y 109.5 . . ?
C3 C4 H4Z 109.5 . . ?
H4X C4 H4Z 109.5 . . ?
H4Y C4 H4Z 109.5 . . ?
C6 C5 N3 176.8(15) . . ?
C5 C6 H6D 109.5 . . ?
C5 C6 H6G 109.5 . . ?
H6D C6 H6G 109.5 . . ?
C5 C6 H6H 109.5 . . ?
H6D C6 H6H 109.5 . . ?
H6G C6 H6H 109.5 . . ?
C1M O1M Ca 134.5(4) . . ?
C1M O1M H1M 109.7 . . ?
Ca O1M H1M 115.7 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8X 109.5 . . ?
C7 C8 H8Y 109.5 . . ?
H8X C8 H8Y 109.5 . . ?
C7 C8 H8Z 109.5 . . ?
H8X C8 H8Z 109.5 . . ?
H8Y C8 H8Z 109.5 . . ?
N4 C7 C8 177.3(19) . . ?
N5 C9 C8 173(2) . . ?
O3W O2W O1W 129(3) . . ?

_refine_diff_density_max         1.108
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.109


# start Validation Reply Form

_vrf_CELLZ01_th36ba              
;
PROBLEM: WARNING: H atoms missing from atom site list. Is this intentional?  
RESPONSE: hydrogens atoms from disordered water molecule were not found 
;
# end Validation Reply Form


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

data_et26amo
_database_code_depnum_ccdc_archive 'CCDC 1999601'
loop_
_audit_author_name
_audit_author_address
'Tadeusz Lis'
;The University of Wroclaw
Poland
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H72 Ca  Mn6 N6 O24, 2(Cl O4), 14.1(H2 O)'
_chemical_formula_sum            'C66 H100.20 Ca Cl2 Mn6 N6 O46.10'
_chemical_formula_weight         2155.94

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   21.029(4)
_cell_length_b                   21.029(4)
_cell_length_c                   143.48(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     54949(31)
_cell_formula_units_Z            24
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8389
_cell_measurement_theta_min      1.9370
_cell_measurement_theta_max      25.3160

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             26664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.013
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur R with Ruby CCD detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40308
_diffrn_reflns_av_unetI/netI     0.1079
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -174
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_theta_min         1.807
_diffrn_reflns_theta_max         25.580
_diffrn_reflns_theta_full        25.580
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             11186
_reflns_number_gt                6462
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+1468.5090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11186
_refine_ls_number_parameters     821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.1061
_refine_ls_wR_factor_ref         0.2075
_refine_ls_wR_factor_gt          0.1777
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Mn11 Mn 0.59802(7) 1.16611(7) 0.16795(2) 0.0245(3) Uani 1 1 d . . . . .
Mn21 Mn 0.60529(7) 1.16727(7) 0.14634(2) 0.0244(3) Uani 1 1 d . . . . .
Ca1 Ca 0.666667 1.333333 0.15720(2) 0.0224(7) Uani 1 3 d S T P . .
O1 O 0.5770(3) 1.1975(3) 0.15698(4) 0.0249(13) Uani 1 1 d . . . . .
Mn12 Mn 0.41087(7) 0.83406(7) 0.08129(2) 0.0265(3) Uani 1 1 d . . . . .
Mn22 Mn 0.41110(7) 0.83331(7) 0.10297(2) 0.0285(3) Uani 1 1 d . . . . .
Ca2 Ca 0.333333 0.666667 0.09203(2) 0.0257(7) Uani 1 3 d S T P . .
O2 O 0.4315(3) 0.7996(3) 0.09207(4) 0.0283(14) Uani 1 1 d . . . . .
O12 O 0.5270(3) 1.0699(3) 0.14576(4) 0.0320(15) Uani 1 1 d . . . . .
C11 C 0.5837(6) 1.0159(5) 0.13655(7) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.5283(5) 1.0117(5) 0.14266(6) 0.031(2) Uani 1 1 d . . . . .
C31 C 0.4736(5) 0.9418(5) 0.14528(7) 0.039(2) Uani 1 1 d . . . . .
H31 H 0.434362 0.936775 0.149080 0.046 Uiso 1 1 calc R U . . .
C41 C 0.4748(6) 0.8798(6) 0.14252(8) 0.057(3) Uani 1 1 d . . . . .
H41 H 0.437431 0.833023 0.144605 0.068 Uiso 1 1 calc R U . . .
C51 C 0.5296(7) 0.8848(6) 0.13676(10) 0.077(4) Uani 1 1 d . . . . .
H51 H 0.530115 0.841634 0.134957 0.092 Uiso 1 1 calc R U . . .
C61 C 0.5829(7) 0.9517(6) 0.13364(9) 0.068(4) Uani 1 1 d . . . . .
H61 H 0.619617 0.954873 0.129499 0.081 Uiso 1 1 calc R U . . .
C71 C 0.6439(5) 1.0842(5) 0.13350(7) 0.042(3) Uani 1 1 d . . . . .
H71 H 0.674746 1.081790 0.128844 0.051 Uiso 1 1 calc R U . . .
N11 N 0.6607(4) 1.1484(4) 0.13641(5) 0.0305(18) Uani 1 1 d . . . . .
C81 C 0.7306(6) 1.2134(5) 0.13313(8) 0.053(3) Uani 1 1 d . . . . .
C101 C 0.7293(9) 1.2279(6) 0.12315(8) 0.106(6) Uani 1 1 d . . . . .
H10A H 0.716508 1.183270 0.119593 0.159 Uiso 1 1 calc R U . . .
H10B H 0.777887 1.267295 0.121206 0.159 Uiso 1 1 calc R U . . .
H10C H 0.692752 1.242841 0.121970 0.159 Uiso 1 1 calc R U . . .
C111 C 0.7957(6) 1.2019(7) 0.13576(11) 0.097(6) Uani 1 1 d . . . . .
H11A H 0.796915 1.166087 0.131506 0.145 Uiso 1 1 calc R U . . .
H11B H 0.789411 1.183643 0.142171 0.145 Uiso 1 1 calc R U . . .
H11C H 0.841792 1.248722 0.135263 0.145 Uiso 1 1 calc R U . . .
C91 C 0.7402(5) 1.2791(5) 0.13891(6) 0.030(2) Uani 1 1 d . . . . .
O22 O 0.6922(3) 1.2657(3) 0.14539(4) 0.0244(13) Uani 1 1 d . . . . .
O32 O 0.7925(3) 1.3402(3) 0.13727(4) 0.0305(14) Uani 1 1 d . . . . .
O11 O 0.5158(3) 1.0706(3) 0.16774(4) 0.0307(15) Uani 1 1 d . . . . .
C12 C 0.5524(5) 1.0140(5) 0.17966(6) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.5063(5) 1.0119(5) 0.17243(6) 0.029(2) Uani 1 1 d . . . . .
C32 C 0.4460(5) 0.9431(5) 0.16996(6) 0.034(2) Uani 1 1 d . . . . .
H32 H 0.413217 0.940330 0.165218 0.041 Uiso 1 1 calc R U . . .
C42 C 0.4343(6) 0.8799(5) 0.17434(7) 0.044(3) Uani 1 1 d . . . . .
H42 H 0.394670 0.833904 0.172378 0.053 Uiso 1 1 calc R U . . .
C52 C 0.4790(6) 0.8821(5) 0.18155(7) 0.045(3) Uani 1 1 d . . . . .
H52 H 0.469511 0.838273 0.184649 0.054 Uiso 1 1 calc R U . . .
C62 C 0.5369(6) 0.9483(5) 0.18412(7) 0.046(3) Uani 1 1 d . . . . .
H62 H 0.567726 0.949978 0.189065 0.055 Uiso 1 1 calc R U . . .
C72 C 0.6167(5) 1.0812(5) 0.18264(6) 0.030(2) Uani 1 1 d . . . . .
H72 H 0.643042 1.077897 0.187818 0.036 Uiso 1 1 calc R U . . .
N12 N 0.6413(4) 1.1447(4) 0.17891(5) 0.0276(17) Uani 1 1 d . . . . .
C82 C 0.7094(5) 1.2078(5) 0.18271(7) 0.031(2) Uani 1 1 d . . . . .
C102 C 0.7716(5) 1.1902(5) 0.18317(8) 0.046(3) Uani 1 1 d . . . . .
H10D H 0.777539 1.173013 0.177057 0.070 Uiso 1 1 calc R U . . .
H10E H 0.759829 1.151850 0.187832 0.070 Uiso 1 1 calc R U . . .
H10F H 0.817400 1.234554 0.184907 0.070 Uiso 1 1 calc R U . . .
C112 C 0.6938(6) 1.2315(5) 0.19226(6) 0.048(3) Uani 1 1 d . . . . .
H11D H 0.653599 1.242034 0.191599 0.072 Uiso 1 1 calc R U . . .
H11E H 0.738004 1.275592 0.194432 0.072 Uiso 1 1 calc R U . . .
H11F H 0.679886 1.191749 0.196781 0.072 Uiso 1 1 calc R U . . .
C92 C 0.7312(5) 1.2714(5) 0.17601(6) 0.028(2) Uani 1 1 d . . . . .
O21 O 0.6875(3) 1.2632(3) 0.16925(4) 0.0236(13) Uani 1 1 d . . . . .
O31 O 0.7892(3) 1.3305(3) 0.17725(4) 0.0332(15) Uani 1 1 d . . . . .
O13 O 0.4955(3) 0.9269(3) 0.08122(4) 0.0298(14) Uani 1 1 d . . . . .
C13 C 0.4651(5) 0.9859(5) 0.06909(6) 0.035(2) Uani 1 1 d . . . . .
C23 C 0.5100(5) 0.9865(5) 0.07635(6) 0.030(2) Uani 1 1 d . . . . .
C33 C 0.5729(5) 1.0531(5) 0.07854(6) 0.038(2) Uani 1 1 d . . . . .
H33 H 0.604093 1.054372 0.083417 0.046 Uiso 1 1 calc R U . . .
C43 C 0.5904(6) 1.1159(5) 0.07387(7) 0.051(3) Uani 1 1 d . . . . .
H43 H 0.633308 1.160296 0.075543 0.062 Uiso 1 1 calc R U . . .
C53 C 0.5464(6) 1.1159(6) 0.06669(7) 0.058(3) Uani 1 1 d . . . . .
H53 H 0.558752 1.160186 0.063501 0.070 Uiso 1 1 calc R U . . .
C63 C 0.4853(6) 1.0518(6) 0.06425(7) 0.052(3) Uani 1 1 d . . . . .
H63 H 0.455870 1.051531 0.059214 0.063 Uiso 1 1 calc R U . . .
C73 C 0.3983(5) 0.9219(5) 0.06637(6) 0.032(2) Uani 1 1 d . . . . .
H73 H 0.373141 0.926411 0.061141 0.038 Uiso 1 1 calc R U . . .
N13 N 0.3692(4) 0.8588(4) 0.07038(5) 0.0275(17) Uani 1 1 d . . . . .
C83 C 0.2980(5) 0.7984(5) 0.06681(6) 0.032(2) Uani 1 1 d . . . . .
C103 C 0.3083(6) 0.7740(5) 0.05704(6) 0.046(3) Uani 1 1 d . . . . .
H10G H 0.325284 0.815239 0.052691 0.069 Uiso 1 1 calc R U . . .
H10H H 0.261336 0.733209 0.054859 0.069 Uiso 1 1 calc R U . . .
H10I H 0.344682 0.757944 0.057374 0.069 Uiso 1 1 calc R U . . .
C113 C 0.2392(6) 0.8212(6) 0.06676(8) 0.054(3) Uani 1 1 d . . . . .
H11G H 0.235008 0.837595 0.073008 0.081 Uiso 1 1 calc R U . . .
H11H H 0.191869 0.779257 0.064922 0.081 Uiso 1 1 calc R U . . .
H11I H 0.253136 0.861456 0.062312 0.081 Uiso 1 1 calc R U . . .
C93 C 0.2746(5) 0.7343(5) 0.07350(6) 0.031(2) Uani 1 1 d . . . . .
O23 O 0.3181(3) 0.7413(3) 0.08013(4) 0.0286(14) Uani 1 1 d . . . . .
O33 O 0.2152(3) 0.6768(3) 0.07211(4) 0.0348(15) Uani 1 1 d . . . . .
O14 O 0.4959(3) 0.9257(3) 0.10304(4) 0.0310(15) Uani 1 1 d . . . . .
C14 C 0.4638(5) 0.9855(5) 0.11499(6) 0.029(2) Uani 1 1 d . . . . .
C24 C 0.5074(5) 0.9854(5) 0.10758(6) 0.034(2) Uani 1 1 d . . . . .
C34 C 0.5676(6) 1.0521(5) 0.10471(7) 0.048(3) Uani 1 1 d . . . . .
H34 H 0.597881 1.053210 0.099730 0.058 Uiso 1 1 calc R U . . .
C44 C 0.5825(6) 1.1162(6) 0.10917(7) 0.058(3) Uani 1 1 d . . . . .
H44 H 0.622423 1.161452 0.107066 0.069 Uiso 1 1 calc R U . . .
C54 C 0.5406(6) 1.1162(6) 0.11669(7) 0.051(3) Uani 1 1 d . . . . .
H54 H 0.552216 1.160728 0.119770 0.061 Uiso 1 1 calc R U . . .
C64 C 0.4825(5) 1.0512(5) 0.11955(7) 0.039(2) Uani 1 1 d . . . . .
H64 H 0.454278 1.050612 0.124746 0.047 Uiso 1 1 calc R U . . .
C74 C 0.3994(5) 0.9198(5) 0.11805(6) 0.034(2) Uani 1 1 d . . . . .
H74 H 0.376822 0.923102 0.123627 0.040 Uiso 1 1 calc R U . . .
N14 N 0.3694(4) 0.8572(4) 0.11398(5) 0.0298(17) Uani 1 1 d . . . . .
C84 C 0.3009(5) 0.7953(5) 0.11787(6) 0.033(2) Uani 1 1 d . . . . .
C114 C 0.3181(5) 0.7716(5) 0.12714(6) 0.041(3) Uani 1 1 d . . . . .
H11J H 0.356547 0.758798 0.126204 0.062 Uiso 1 1 calc R U . . .
H11K H 0.273719 0.728744 0.129537 0.062 Uiso 1 1 calc R U . . .
H11L H 0.335165 0.811958 0.131632 0.062 Uiso 1 1 calc R U . . .
C104 C 0.2403(5) 0.8139(5) 0.11893(7) 0.042(3) Uani 1 1 d . . . . .
H10J H 0.252195 0.848582 0.124095 0.063 Uiso 1 1 calc R U . . .
H10K H 0.193779 0.769011 0.120229 0.063 Uiso 1 1 calc R U . . .
H10L H 0.235805 0.836244 0.113154 0.063 Uiso 1 1 calc R U . . .
C94 C 0.2756(5) 0.7320(5) 0.11103(6) 0.028(2) Uani 1 1 d . . . . .
O24 O 0.3182(3) 0.7408(3) 0.10401(4) 0.0282(14) Uani 1 1 d . . . . .
O34 O 0.2169(3) 0.6747(3) 0.11239(4) 0.0325(15) Uani 1 1 d . . . . .
O1W O 0.6680(3) 1.1379(3) 0.15784(4) 0.0276(14) Uani 1 1 d . . . . .
H1WA H 0.657247 1.092669 0.157905 0.041 Uiso 1 1 calc R U . . .
H1WB H 0.714605 1.167482 0.158103 0.041 Uiso 1 1 calc R U . . .
O2W O 0.3501(3) 0.8703(3) 0.09217(4) 0.0343(15) Uani 1 1 d . . . . .
H2WA H 0.302982 0.843693 0.092177 0.051 Uiso 1 1 calc R U . . .
H2WB H 0.364522 0.916409 0.092202 0.051 Uiso 1 1 calc R U . . .
Cl1 Cl 0.27926(14) 1.00672(14) 0.12539(2) 0.0415(6) Uani 1 1 d . . . . .
O15 O 0.3065(4) 0.9933(4) 0.11689(4) 0.0450(18) Uani 1 1 d . . . . .
O25 O 0.3289(4) 1.0145(4) 0.13287(4) 0.0485(18) Uani 1 1 d . . . . .
O35 O 0.2074(4) 0.9458(4) 0.12757(5) 0.059(2) Uani 1 1 d . . . . .
O45 O 0.2736(4) 1.0712(4) 0.12444(5) 0.056(2) Uani 1 1 d . . . . .
Cl2 Cl 0.333333 0.666667 0.15461(6) 0.0318(17) Uani 0.5 3 d S T P A 1
O16 O 0.3660(8) 0.7399(7) 0.15774(13) 0.067(5) Uani 0.5 1 d . . P A 1
O26 O 0.333333 0.666667 0.1453(3) 0.117(13) Uani 0.5 3 d S T P A 1
Cl3 Cl 0.666667 1.333333 0.09496(12) 0.081(4) Uani 0.5 3 d S T P B 1
O17 O 0.6215(10) 1.2603(10) 0.09160(18) 0.112(8) Uani 0.5 1 d . . P B 1
O27 O 0.666667 1.333333 0.1040(3) 0.150(19) Uani 0.5 3 d S T P B 1
O3W O 0.2097(3) 0.7686(3) 0.09224(5) 0.0448(17) Uani 1 1 d . . . . .
H3WA H 0.162244 0.754642 0.092266 0.067 Uiso 1 1 d R U . . .
H3WB H 0.210877 0.733208 0.091789 0.067 Uiso 1 1 d R U . . .
O4W O 0.6512(5) 1.0029(5) 0.15963(7) 0.095(3) Uani 1 1 d . . . . .
H4WA H 0.684308 0.996482 0.157016 0.142 Uiso 1 1 d R U . . .
H4WB H 0.652044 0.999750 0.165602 0.142 Uiso 1 1 d R U . . .
O5W O 0.4455(3) 1.1957(3) 0.15881(5) 0.052(2) Uani 1 1 d . . . . .
H5WA H 0.411131 1.153726 0.156880 0.078 Uiso 1 1 d R U . . .
H5WB H 0.485768 1.203777 0.156220 0.078 Uiso 1 1 d R U . . .
O6W O 0.3873(4) 1.0458(4) 0.15561(7) 0.075(3) Uani 1 1 d . . . . .
H6WA H 0.412173 1.048598 0.150718 0.112 Uiso 1 1 d R U . . .
H6WB H 0.418229 1.056685 0.160092 0.112 Uiso 1 1 d R U . . .
O7W O 0.7374(5) 0.9773(5) 0.14705(7) 0.095(3) Uani 1 1 d . . . . .
H7WA H 0.773488 0.985916 0.150661 0.142 Uiso 1 1 d R U . . .
H7WB H 0.751334 0.981468 0.141342 0.142 Uiso 1 1 d R U . . .
O8W O 0.5845(9) 0.8565(7) 0.03703(11) 0.130(6) Uani 0.75 1 d . . P . .
H8WA H 0.588995 0.824818 0.040322 0.195 Uiso 0.75 1 d R U P . .
H8WB H 0.563576 0.875074 0.040313 0.195 Uiso 0.75 1 d R U P . .
O9W O 0.4060(12) 1.0196(12) 0.09109(15) 0.079(7) Uani 0.5 1 d . . P C 2
O10W O 0.4671(15) 1.1149(17) 0.08693(17) 0.147(11) Uani 0.5 1 d . . P D 2
O11W O 0.640(2) 0.941(2) 0.1020(3) 0.060(11) Uiso 0.2 1 d . . P E 2
O12W O 0.6302(10) 0.9413(10) 0.09564(14) 0.051(5) Uiso 0.4 1 d . . P F 1
O13W O 0.6342(9) 0.9420(10) 0.08780(12) 0.050(5) Uiso 0.4 1 d . . P G 3
O14W O 0.5862(9) 0.9242(9) 0.06290(14) 0.058(5) Uani 0.4 1 d . . P H 1
O15W O 0.6041(17) 0.961(2) 0.0532(2) 0.079(11) Uani 0.25 1 d . . P H 1
O16W O 0.564(2) 0.9573(18) 0.0481(3) 0.051(8) Uiso 0.25 1 d . . P . .
O17W O 0.5427(18) 0.9349(18) 0.0442(2) 0.055(9) Uiso 0.25 1 d . . P H .
O18W O 0.3710(13) 1.0015(11) 0.09638(14) 0.075(6) Uani 0.5 1 d . . P I 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
Mn11 O1 1.844(6) . ?
Mn11 O11 1.885(6) . ?
Mn11 O21 1.975(6) . ?
Mn11 N12 1.977(7) . ?
Mn11 O31 2.281(6) 3_575 ?
Mn11 O1W 2.345(6) . ?
Mn11 Mn21 3.104(2) . ?
Mn11 Ca1 3.4280(19) . ?
Mn21 O1 1.863(6) . ?
Mn21 O12 1.881(6) . ?
Mn21 O22 1.965(6) . ?
Mn21 N11 2.001(7) . ?
Mn21 O32 2.213(6) 3_575 ?
Mn21 O1W 2.379(6) . ?
Mn21 Ca1 3.4328(19) . ?
Ca1 O22 2.439(6) 3_575 ?
Ca1 O22 2.439(6) 2_775 ?
Ca1 O22 2.439(6) . ?
Ca1 O21 2.449(6) 2_775 ?
Ca1 O21 2.449(6) 3_575 ?
Ca1 O21 2.449(6) . ?
Ca1 O1 2.516(5) . ?
Ca1 O1 2.516(5) 2_775 ?
Ca1 O1 2.516(5) 3_575 ?
Mn12 O2 1.849(6) . ?
Mn12 O13 1.873(6) . ?
Mn12 O23 1.958(6) . ?
Mn12 N13 1.986(7) . ?
Mn12 O33 2.247(6) 3_565 ?
Mn12 O2W 2.372(6) . ?
Mn12 Mn22 3.110(2) . ?
Mn12 Ca2 3.4183(19) . ?
Mn22 O2 1.854(6) . ?
Mn22 O14 1.867(6) . ?
Mn22 O24 1.955(6) . ?
Mn22 N14 1.990(7) . ?
Mn22 O34 2.223(6) 3_565 ?
Mn22 O2W 2.376(6) . ?
Mn22 Ca2 3.418(2) . ?
Ca2 O24 2.446(6) 2_665 ?
Ca2 O24 2.446(6) 3_565 ?
Ca2 O24 2.446(6) . ?
Ca2 O23 2.446(6) . ?
Ca2 O23 2.446(6) 2_665 ?
Ca2 O23 2.446(6) 3_565 ?
Ca2 O2 2.510(6) . ?
Ca2 O2 2.510(6) 2_665 ?
Ca2 O2 2.510(6) 3_565 ?
O12 C21 1.315(10) . ?
C11 C61 1.406(13) . ?
C11 C21 1.424(13) . ?
C11 C71 1.428(13) . ?
C21 C31 1.391(12) . ?
C31 C41 1.374(13) . ?
C31 H31 0.9500 . ?
C41 C51 1.378(16) . ?
C41 H41 0.9500 . ?
C51 C61 1.363(15) . ?
C51 H51 0.9500 . ?
C61 H61 0.9500 . ?
C71 N11 1.284(11) . ?
C71 H71 0.9500 . ?
N11 C81 1.497(12) . ?
C81 C101 1.468(16) . ?
C81 C91 1.536(12) . ?
C81 C111 1.550(16) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C91 O32 1.226(10) . ?
C91 O22 1.295(10) . ?
O11 C22 1.330(9) . ?
C12 C22 1.404(12) . ?
C12 C62 1.406(12) . ?
C12 C72 1.447(12) . ?
C22 C32 1.412(12) . ?
C32 C42 1.375(12) . ?
C32 H32 0.9500 . ?
C42 C52 1.383(13) . ?
C42 H42 0.9500 . ?
C52 C62 1.365(13) . ?
C52 H52 0.9500 . ?
C62 H62 0.9500 . ?
C72 N12 1.285(10) . ?
C72 H72 0.9500 . ?
N12 C82 1.486(11) . ?
C82 C92 1.520(12) . ?
C82 C102 1.529(12) . ?
C82 C112 1.546(13) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C92 O31 1.244(10) . ?
C92 O21 1.288(9) . ?
O13 C23 1.329(10) . ?
C13 C23 1.401(12) . ?
C13 C63 1.413(13) . ?
C13 C73 1.430(13) . ?
C23 C33 1.399(12) . ?
C33 C43 1.358(12) . ?
C33 H33 0.9500 . ?
C43 C53 1.383(14) . ?
C43 H43 0.9500 . ?
C53 C63 1.363(14) . ?
C53 H53 0.9500 . ?
C63 H63 0.9500 . ?
C73 N13 1.285(10) . ?
C73 H73 0.9500 . ?
N13 C83 1.489(11) . ?
C83 C93 1.522(12) . ?
C83 C113 1.534(13) . ?
C83 C103 1.545(13) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C93 O33 1.247(10) . ?
C93 O23 1.276(10) . ?
O14 C24 1.326(10) . ?
C14 C64 1.394(12) . ?
C14 C24 1.406(12) . ?
C14 C74 1.437(12) . ?
C24 C34 1.401(13) . ?
C34 C44 1.378(13) . ?
C34 H34 0.9500 . ?
C44 C54 1.394(14) . ?
C44 H44 0.9500 . ?
C54 C64 1.363(13) . ?
C54 H54 0.9500 . ?
C64 H64 0.9500 . ?
C74 N14 1.282(11) . ?
C74 H74 0.9500 . ?
N14 C84 1.484(11) . ?
C84 C104 1.515(12) . ?
C84 C94 1.520(12) . ?
C84 C114 1.527(12) . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C94 O34 1.236(10) . ?
C94 O24 1.298(10) . ?
O1W H1WA 0.8600 . ?
O1W H1WB 0.8600 . ?
O2W H2WA 0.8600 . ?
O2W H2WB 0.8600 . ?
Cl1 O45 1.427(7) . ?
Cl1 O15 1.435(7) . ?
Cl1 O35 1.444(7) . ?
Cl1 O25 1.448(7) . ?
Cl2 O26 1.34(4) . ?
Cl2 O16 1.410(14) 2_665 ?
Cl2 O16 1.410(14) 3_565 ?
Cl2 O16 1.410(14) . ?
Cl3 O27 1.29(4) . ?
Cl3 O17 1.426(19) 2_775 ?
Cl3 O17 1.426(19) 3_575 ?
Cl3 O17 1.426(19) . ?
O3W H3WA 0.8883 . ?
O3W H3WB 0.7594 . ?
O4W H4WA 0.8601 . ?
O4W H4WB 0.8599 . ?
O5W H5WA 0.8600 . ?
O5W H5WB 0.8600 . ?
O6W H6WA 0.8602 . ?
O6W H6WB 0.8602 . ?
O7W H7WA 0.8600 . ?
O7W H7WB 0.8600 . ?
O8W H8WA 0.8600 . ?
O8W H8WB 0.8600 . ?
O10W O10W 1.24(5) 16_454 ?
O13W O13W 1.74(3) 18_654 ?
O14W O15W 1.54(4) . ?
O15W O16W 1.08(4) . ?
O15W O17W 1.72(4) . ?
O16W O17W 0.73(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 Mn11 O11 96.4(2) . . ?
O1 Mn11 O21 89.2(2) . . ?
O11 Mn11 O21 174.4(2) . . ?
O1 Mn11 N12 168.5(3) . . ?
O11 Mn11 N12 92.9(3) . . ?
O21 Mn11 N12 81.5(3) . . ?
O1 Mn11 O31 94.8(2) . 3_575 ?
O11 Mn11 O31 93.3(2) . 3_575 ?
O21 Mn11 O31 86.8(2) . 3_575 ?
N12 Mn11 O31 91.3(3) . 3_575 ?
O1 Mn11 O1W 81.7(2) . . ?
O11 Mn11 O1W 94.4(2) . . ?
O21 Mn11 O1W 85.8(2) . . ?
N12 Mn11 O1W 90.9(3) . . ?
O31 Mn11 O1W 171.8(2) 3_575 . ?
O1 Mn11 Mn21 33.32(17) . . ?
O11 Mn11 Mn21 90.46(19) . . ?
O21 Mn11 Mn21 93.91(17) . . ?
N12 Mn11 Mn21 140.3(2) . . ?
O31 Mn11 Mn21 127.93(16) 3_575 . ?
O1W Mn11 Mn21 49.39(14) . . ?
O1 Mn11 Ca1 45.75(17) . . ?
O11 Mn11 Ca1 141.05(18) . . ?
O21 Mn11 Ca1 44.53(16) . . ?
N12 Mn11 Ca1 125.8(2) . . ?
O31 Mn11 Ca1 83.07(15) 3_575 . ?
O1W Mn11 Ca1 89.19(14) . . ?
Mn21 Mn11 Ca1 63.18(6) . . ?
O1 Mn21 O12 98.8(2) . . ?
O1 Mn21 O22 89.2(2) . . ?
O12 Mn21 O22 172.1(3) . . ?
O1 Mn21 N11 165.5(3) . . ?
O12 Mn21 N11 91.9(3) . . ?
O22 Mn21 N11 80.3(3) . . ?
O1 Mn21 O32 91.3(2) . 3_575 ?
O12 Mn21 O32 92.4(2) . 3_575 ?
O22 Mn21 O32 87.4(2) . 3_575 ?
N11 Mn21 O32 98.1(3) . 3_575 ?
O1 Mn21 O1W 80.4(2) . . ?
O12 Mn21 O1W 92.6(2) . . ?
O22 Mn21 O1W 88.7(2) . . ?
N11 Mn21 O1W 89.4(3) . . ?
O32 Mn21 O1W 170.9(2) 3_575 . ?
O1 Mn21 Mn11 32.93(16) . . ?
O12 Mn21 Mn11 91.29(19) . . ?
O22 Mn21 Mn11 95.39(17) . . ?
N11 Mn21 Mn11 137.8(2) . . ?
O32 Mn21 Mn11 123.78(16) 3_575 . ?
O1W Mn21 Mn11 48.44(14) . . ?
O1 Mn21 Ca1 45.75(17) . . ?
O12 Mn21 Ca1 143.76(19) . . ?
O22 Mn21 Ca1 44.06(16) . . ?
N11 Mn21 Ca1 124.4(2) . . ?
O32 Mn21 Ca1 82.98(15) 3_575 . ?
O1W Mn21 Ca1 88.51(14) . . ?
Mn11 Mn21 Ca1 63.02(6) . . ?
O22 Ca1 O22 77.0(2) 3_575 2_775 ?
O22 Ca1 O22 77.0(2) 3_575 . ?
O22 Ca1 O22 77.0(2) 2_775 . ?
O22 Ca1 O21 140.00(18) 3_575 2_775 ?
O22 Ca1 O21 88.93(18) 2_775 2_775 ?
O22 Ca1 O21 136.35(18) . 2_775 ?
O22 Ca1 O21 88.93(18) 3_575 3_575 ?
O22 Ca1 O21 136.35(18) 2_775 3_575 ?
O22 Ca1 O21 140.00(18) . 3_575 ?
O21 Ca1 O21 75.7(2) 2_775 3_575 ?
O22 Ca1 O21 136.35(18) 3_575 . ?
O22 Ca1 O21 140.00(18) 2_775 . ?
O22 Ca1 O21 88.94(18) . . ?
O21 Ca1 O21 75.7(2) 2_775 . ?
O21 Ca1 O21 75.7(2) 3_575 . ?
O22 Ca1 O1 71.20(18) 3_575 . ?
O22 Ca1 O1 135.1(2) 2_775 . ?
O22 Ca1 O1 65.66(18) . . ?
O21 Ca1 O1 135.4(2) 2_775 . ?
O21 Ca1 O1 74.38(18) 3_575 . ?
O21 Ca1 O1 65.37(18) . . ?
O22 Ca1 O1 135.1(2) 3_575 2_775 ?
O22 Ca1 O1 65.65(18) 2_775 2_775 ?
O22 Ca1 O1 71.20(18) . 2_775 ?
O21 Ca1 O1 65.37(18) 2_775 2_775 ?
O21 Ca1 O1 135.4(2) 3_575 2_775 ?
O21 Ca1 O1 74.38(18) . 2_775 ?
O1 Ca1 O1 119.985(8) . 2_775 ?
O22 Ca1 O1 65.66(18) 3_575 3_575 ?
O22 Ca1 O1 71.20(18) 2_775 3_575 ?
O22 Ca1 O1 135.1(2) . 3_575 ?
O21 Ca1 O1 74.38(18) 2_775 3_575 ?
O21 Ca1 O1 65.37(18) 3_575 3_575 ?
O21 Ca1 O1 135.4(2) . 3_575 ?
O1 Ca1 O1 119.984(8) . 3_575 ?
O1 Ca1 O1 119.984(9) 2_775 3_575 ?
O22 Ca1 Mn11 101.95(13) 3_575 . ?
O22 Ca1 Mn11 156.06(14) 2_775 . ?
O22 Ca1 Mn11 79.46(13) . . ?
O21 Ca1 Mn11 105.32(15) 2_775 . ?
O21 Ca1 Mn11 66.96(13) 3_575 . ?
O21 Ca1 Mn11 34.44(13) . . ?
O1 Ca1 Mn11 31.66(13) . . ?
O1 Ca1 Mn11 102.47(13) 2_775 . ?
O1 Ca1 Mn11 130.71(14) 3_575 . ?
O22 Ca1 Mn11 79.46(13) 3_575 3_575 ?
O22 Ca1 Mn11 101.95(13) 2_775 3_575 ?
O22 Ca1 Mn11 156.06(14) . 3_575 ?
O21 Ca1 Mn11 66.96(13) 2_775 3_575 ?
O21 Ca1 Mn11 34.43(13) 3_575 3_575 ?
O21 Ca1 Mn11 105.31(15) . 3_575 ?
O1 Ca1 Mn11 102.46(13) . 3_575 ?
O1 Ca1 Mn11 130.71(14) 2_775 3_575 ?
O1 Ca1 Mn11 31.67(13) 3_575 3_575 ?
Mn11 Ca1 Mn11 101.33(6) . 3_575 ?
O22 Ca1 Mn11 156.07(15) 3_575 2_775 ?
O22 Ca1 Mn11 79.46(13) 2_775 2_775 ?
O22 Ca1 Mn11 101.95(13) . 2_775 ?
O21 Ca1 Mn11 34.43(13) 2_775 2_775 ?
O21 Ca1 Mn11 105.32(16) 3_575 2_775 ?
O21 Ca1 Mn11 66.96(14) . 2_775 ?
O1 Ca1 Mn11 130.70(14) . 2_775 ?
O1 Ca1 Mn11 31.67(13) 2_775 2_775 ?
O1 Ca1 Mn11 102.47(13) 3_575 2_775 ?
Mn11 Ca1 Mn11 101.33(6) . 2_775 ?
Mn11 Ca1 Mn11 101.33(6) 3_575 2_775 ?
Mn11 O1 Mn21 113.8(3) . . ?
Mn11 O1 Ca1 102.6(2) . . ?
Mn21 O1 Ca1 102.2(2) . . ?
O2 Mn12 O13 97.3(3) . . ?
O2 Mn12 O23 89.6(2) . . ?
O13 Mn12 O23 173.1(3) . . ?
O2 Mn12 N13 169.2(3) . . ?
O13 Mn12 N13 92.1(3) . . ?
O23 Mn12 N13 81.0(3) . . ?
O2 Mn12 O33 92.9(2) . 3_565 ?
O13 Mn12 O33 93.1(2) . 3_565 ?
O23 Mn12 O33 87.5(2) . 3_565 ?
N13 Mn12 O33 91.8(3) . 3_565 ?
O2 Mn12 O2W 81.1(2) . . ?
O13 Mn12 O2W 93.0(2) . . ?
O23 Mn12 O2W 87.0(2) . . ?
N13 Mn12 O2W 93.2(3) . . ?
O33 Mn12 O2W 171.9(2) 3_565 . ?
O2 Mn12 Mn22 32.92(18) . . ?
O13 Mn12 Mn22 90.45(18) . . ?
O23 Mn12 Mn22 94.79(17) . . ?
N13 Mn12 Mn22 142.3(2) . . ?
O33 Mn12 Mn22 125.57(16) 3_565 . ?
O2W Mn12 Mn22 49.13(15) . . ?
O2 Mn12 Ca2 45.87(18) . . ?
O13 Mn12 Ca2 142.36(19) . . ?
O23 Mn12 Ca2 44.58(17) . . ?
N13 Mn12 Ca2 125.4(2) . . ?
O33 Mn12 Ca2 83.22(16) 3_565 . ?
O2W Mn12 Ca2 88.71(15) . . ?
Mn22 Mn12 Ca2 62.95(6) . . ?
O2 Mn22 O14 96.9(3) . . ?
O2 Mn22 O24 89.5(2) . . ?
O14 Mn22 O24 173.5(3) . . ?
O2 Mn22 N14 169.1(3) . . ?
O14 Mn22 N14 92.6(3) . . ?
O24 Mn22 N14 80.9(3) . . ?
O2 Mn22 O34 95.1(2) . 3_565 ?
O14 Mn22 O34 94.1(2) . 3_565 ?
O24 Mn22 O34 86.5(2) . 3_565 ?
N14 Mn22 O34 89.5(3) . 3_565 ?
O2 Mn22 O2W 80.9(2) . . ?
O14 Mn22 O2W 93.1(2) . . ?
O24 Mn22 O2W 86.6(2) . . ?
N14 Mn22 O2W 93.2(3) . . ?
O34 Mn22 O2W 172.1(2) 3_565 . ?
O2 Mn22 Mn12 32.83(18) . . ?
O14 Mn22 Mn12 90.23(18) . . ?
O24 Mn22 Mn12 94.51(17) . . ?
N14 Mn22 Mn12 142.3(2) . . ?
O34 Mn22 Mn12 127.79(16) 3_565 . ?
O2W Mn22 Mn12 49.02(14) . . ?
O2 Mn22 Ca2 45.89(18) . . ?
O14 Mn22 Ca2 141.95(19) . . ?
O24 Mn22 Ca2 44.55(17) . . ?
N14 Mn22 Ca2 125.3(2) . . ?
O34 Mn22 Ca2 83.73(16) 3_565 . ?
O2W Mn22 Ca2 88.64(15) . . ?
Mn12 Mn22 Ca2 62.94(6) . . ?
O24 Ca2 O24 76.0(2) 2_665 3_565 ?
O24 Ca2 O24 76.0(2) 2_665 . ?
O24 Ca2 O24 76.0(2) 3_565 . ?
O24 Ca2 O23 138.20(19) 2_665 . ?
O24 Ca2 O23 138.18(19) 3_565 . ?
O24 Ca2 O23 88.96(19) . . ?
O24 Ca2 O23 88.95(19) 2_665 2_665 ?
O24 Ca2 O23 138.20(19) 3_565 2_665 ?
O24 Ca2 O23 138.19(19) . 2_665 ?
O23 Ca2 O23 76.6(2) . 2_665 ?
O24 Ca2 O23 138.19(19) 2_665 3_565 ?
O24 Ca2 O23 88.95(19) 3_565 3_565 ?
O24 Ca2 O23 138.21(19) . 3_565 ?
O23 Ca2 O23 76.6(2) . 3_565 ?
O23 Ca2 O23 76.6(2) 2_665 3_565 ?
O24 Ca2 O2 135.0(2) 2_665 . ?
O24 Ca2 O2 72.75(19) 3_565 . ?
O24 Ca2 O2 65.52(19) . . ?
O23 Ca2 O2 65.53(18) . . ?
O23 Ca2 O2 135.6(2) 2_665 . ?
O23 Ca2 O2 72.82(19) 3_565 . ?
O24 Ca2 O2 65.51(19) 2_665 2_665 ?
O24 Ca2 O2 134.9(2) 3_565 2_665 ?
O24 Ca2 O2 72.74(19) . 2_665 ?
O23 Ca2 O2 72.83(19) . 2_665 ?
O23 Ca2 O2 65.54(18) 2_665 2_665 ?
O23 Ca2 O2 135.6(2) 3_565 2_665 ?
O2 Ca2 O2 120.000(3) . 2_665 ?
O24 Ca2 O2 72.74(19) 2_665 3_565 ?
O24 Ca2 O2 65.51(18) 3_565 3_565 ?
O24 Ca2 O2 134.9(2) . 3_565 ?
O23 Ca2 O2 135.6(2) . 3_565 ?
O23 Ca2 O2 72.83(19) 2_665 3_565 ?
O23 Ca2 O2 65.54(18) 3_565 3_565 ?
O2 Ca2 O2 119.999(4) . 3_565 ?
O2 Ca2 O2 119.999(4) 2_665 3_565 ?
O24 Ca2 Mn12 78.91(14) 2_665 2_665 ?
O24 Ca2 Mn12 154.14(15) 3_565 2_665 ?
O24 Ca2 Mn12 104.07(13) . 2_665 ?
O23 Ca2 Mn12 67.11(14) . 2_665 ?
O23 Ca2 Mn12 34.18(13) 2_665 2_665 ?
O23 Ca2 Mn12 105.78(16) 3_565 2_665 ?
O2 Ca2 Mn12 131.50(14) . 2_665 ?
O2 Ca2 Mn12 31.93(13) 2_665 2_665 ?
O2 Ca2 Mn12 100.91(13) 3_565 2_665 ?
O24 Ca2 Mn12 154.15(15) 2_665 . ?
O24 Ca2 Mn12 104.07(14) 3_565 . ?
O24 Ca2 Mn12 78.92(14) . . ?
O23 Ca2 Mn12 34.17(13) . . ?
O23 Ca2 Mn12 105.77(16) 2_665 . ?
O23 Ca2 Mn12 67.11(14) 3_565 . ?
O2 Ca2 Mn12 31.92(13) . . ?
O2 Ca2 Mn12 100.91(13) 2_665 . ?
O2 Ca2 Mn12 131.50(14) 3_565 . ?
Mn12 Ca2 Mn12 101.25(6) 2_665 . ?
O24 Ca2 Mn12 104.07(13) 2_665 3_565 ?
O24 Ca2 Mn12 78.91(14) 3_565 3_565 ?
O24 Ca2 Mn12 154.14(15) . 3_565 ?
O23 Ca2 Mn12 105.78(16) . 3_565 ?
O23 Ca2 Mn12 67.11(14) 2_665 3_565 ?
O23 Ca2 Mn12 34.18(13) 3_565 3_565 ?
O2 Ca2 Mn12 100.90(13) . 3_565 ?
O2 Ca2 Mn12 131.50(14) 2_665 3_565 ?
O2 Ca2 Mn12 31.93(13) 3_565 3_565 ?
Mn12 Ca2 Mn12 101.26(6) 2_665 3_565 ?
Mn12 Ca2 Mn12 101.25(6) . 3_565 ?
Mn12 O2 Mn22 114.2(3) . . ?
Mn12 O2 Ca2 102.2(2) . . ?
Mn22 O2 Ca2 102.1(2) . . ?
C21 O12 Mn21 127.9(6) . . ?
C61 C11 C21 120.5(9) . . ?
C61 C11 C71 116.9(10) . . ?
C21 C11 C71 122.5(8) . . ?
O12 C21 C31 120.1(9) . . ?
O12 C21 C11 123.2(8) . . ?
C31 C21 C11 116.8(8) . . ?
C41 C31 C21 121.8(10) . . ?
C41 C31 H31 119.1 . . ?
C21 C31 H31 119.1 . . ?
C31 C41 C51 120.7(10) . . ?
C31 C41 H41 119.6 . . ?
C51 C41 H41 119.6 . . ?
C61 C51 C41 120.0(10) . . ?
C61 C51 H51 120.0 . . ?
C41 C51 H51 120.0 . . ?
C51 C61 C11 120.1(11) . . ?
C51 C61 H61 119.9 . . ?
C11 C61 H61 119.9 . . ?
N11 C71 C11 126.7(9) . . ?
N11 C71 H71 116.6 . . ?
C11 C71 H71 116.6 . . ?
C71 N11 C81 119.1(8) . . ?
C71 N11 Mn21 124.0(7) . . ?
C81 N11 Mn21 116.5(5) . . ?
C101 C81 N11 112.6(9) . . ?
C101 C81 C91 110.4(10) . . ?
N11 C81 C91 106.2(7) . . ?
C101 C81 C111 112.3(11) . . ?
N11 C81 C111 108.8(10) . . ?
C91 C81 C111 106.2(9) . . ?
C81 C101 H10A 109.5 . . ?
C81 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C81 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C81 C111 H11A 109.5 . . ?
C81 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C81 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
O32 C91 O22 124.1(8) . . ?
O32 C91 C81 119.0(8) . . ?
O22 C91 C81 117.0(8) . . ?
C91 O22 Mn21 119.5(5) . . ?
C91 O22 Ca1 138.3(5) . . ?
Mn21 O22 Ca1 101.9(2) . . ?
C91 O32 Mn21 125.9(6) . 2_775 ?
C22 O11 Mn11 127.8(5) . . ?
C22 C12 C62 119.2(9) . . ?
C22 C12 C72 122.8(8) . . ?
C62 C12 C72 118.0(8) . . ?
O11 C22 C12 124.2(8) . . ?
O11 C22 C32 117.7(8) . . ?
C12 C22 C32 118.0(8) . . ?
C42 C32 C22 120.7(9) . . ?
C42 C32 H32 119.6 . . ?
C22 C32 H32 119.6 . . ?
C32 C42 C52 121.3(9) . . ?
C32 C42 H42 119.4 . . ?
C52 C42 H42 119.4 . . ?
C62 C52 C42 118.8(9) . . ?
C62 C52 H52 120.6 . . ?
C42 C52 H52 120.6 . . ?
C52 C62 C12 122.0(10) . . ?
C52 C62 H62 119.0 . . ?
C12 C62 H62 119.0 . . ?
N12 C72 C12 125.9(8) . . ?
N12 C72 H72 117.1 . . ?
C12 C72 H72 117.1 . . ?
C72 N12 C82 118.9(7) . . ?
C72 N12 Mn11 125.2(6) . . ?
C82 N12 Mn11 115.9(5) . . ?
N12 C82 C92 106.6(7) . . ?
N12 C82 C102 111.1(7) . . ?
C92 C82 C102 108.8(7) . . ?
N12 C82 C112 110.4(7) . . ?
C92 C82 C112 107.2(7) . . ?
C102 C82 C112 112.6(8) . . ?
C82 C102 H10D 109.5 . . ?
C82 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C82 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C82 C112 H11D 109.5 . . ?
C82 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C82 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
O31 C92 O21 121.3(8) . . ?
O31 C92 C82 120.2(8) . . ?
O21 C92 C82 118.5(8) . . ?
C92 O21 Mn11 117.2(5) . . ?
C92 O21 Ca1 141.4(5) . . ?
Mn11 O21 Ca1 101.0(2) . . ?
C92 O31 Mn11 126.2(5) . 2_775 ?
C23 O13 Mn12 129.5(6) . . ?
C23 C13 C63 119.0(9) . . ?
C23 C13 C73 123.5(8) . . ?
C63 C13 C73 117.5(9) . . ?
O13 C23 C33 118.7(8) . . ?
O13 C23 C13 123.1(8) . . ?
C33 C23 C13 118.1(8) . . ?
C43 C33 C23 121.5(9) . . ?
C43 C33 H33 119.2 . . ?
C23 C33 H33 119.2 . . ?
C33 C43 C53 120.8(10) . . ?
C33 C43 H43 119.6 . . ?
C53 C43 H43 119.6 . . ?
C63 C53 C43 119.4(10) . . ?
C63 C53 H53 120.3 . . ?
C43 C53 H53 120.3 . . ?
C53 C63 C13 121.1(10) . . ?
C53 C63 H63 119.5 . . ?
C13 C63 H63 119.5 . . ?
N13 C73 C13 125.8(8) . . ?
N13 C73 H73 117.1 . . ?
C13 C73 H73 117.1 . . ?
C73 N13 C83 118.9(7) . . ?
C73 N13 Mn12 125.3(6) . . ?
C83 N13 Mn12 115.7(5) . . ?
N13 C83 C93 106.3(7) . . ?
N13 C83 C113 111.0(8) . . ?
C93 C83 C113 109.1(8) . . ?
N13 C83 C103 110.3(7) . . ?
C93 C83 C103 108.3(7) . . ?
C113 C83 C103 111.6(8) . . ?
C83 C103 H10G 109.5 . . ?
C83 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C83 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C83 C113 H11G 109.5 . . ?
C83 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C83 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
O33 C93 O23 123.0(9) . . ?
O33 C93 C83 118.7(8) . . ?
O23 C93 C83 118.2(8) . . ?
C93 O23 Mn12 118.6(6) . . ?
C93 O23 Ca2 139.7(6) . . ?
Mn12 O23 Ca2 101.3(2) . . ?
C93 O33 Mn12 125.7(6) . 2_665 ?
C24 O14 Mn22 128.0(6) . . ?
C64 C14 C24 119.6(9) . . ?
C64 C14 C74 118.3(8) . . ?
C24 C14 C74 122.1(8) . . ?
O14 C24 C34 116.8(8) . . ?
O14 C24 C14 124.2(8) . . ?
C34 C24 C14 119.0(9) . . ?
C44 C34 C24 119.5(10) . . ?
C44 C34 H34 120.2 . . ?
C24 C34 H34 120.2 . . ?
C34 C44 C54 121.7(10) . . ?
C34 C44 H44 119.2 . . ?
C54 C44 H44 119.2 . . ?
C64 C54 C44 118.8(9) . . ?
C64 C54 H54 120.6 . . ?
C44 C54 H54 120.6 . . ?
C54 C64 C14 121.4(9) . . ?
C54 C64 H64 119.3 . . ?
C14 C64 H64 119.3 . . ?
N14 C74 C14 126.3(9) . . ?
N14 C74 H74 116.8 . . ?
C14 C74 H74 116.8 . . ?
C74 N14 C84 119.5(7) . . ?
C74 N14 Mn22 124.6(6) . . ?
C84 N14 Mn22 115.7(5) . . ?
N14 C84 C104 112.6(8) . . ?
N14 C84 C94 106.6(7) . . ?
C104 C84 C94 108.7(8) . . ?
N14 C84 C114 109.2(7) . . ?
C104 C84 C114 111.4(8) . . ?
C94 C84 C114 108.2(7) . . ?
C84 C114 H11J 109.5 . . ?
C84 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C84 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C84 C104 H10J 109.5 . . ?
C84 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C84 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O34 C94 O24 122.9(8) . . ?
O34 C94 C84 119.6(8) . . ?
O24 C94 C84 117.5(8) . . ?
C94 O24 Mn22 118.5(5) . . ?
C94 O24 Ca2 139.0(5) . . ?
Mn22 O24 Ca2 101.3(2) . . ?
C94 O34 Mn22 125.7(6) . 2_665 ?
Mn11 O1W Mn21 82.17(18) . . ?
Mn11 O1W H1WA 114.9 . . ?
Mn21 O1W H1WA 114.9 . . ?
Mn11 O1W H1WB 114.9 . . ?
Mn21 O1W H1WB 114.9 . . ?
H1WA O1W H1WB 112.0 . . ?
Mn12 O2W Mn22 81.85(19) . . ?
Mn12 O2W H2WA 115.0 . . ?
Mn22 O2W H2WA 115.0 . . ?
Mn12 O2W H2WB 115.0 . . ?
Mn22 O2W H2WB 115.0 . . ?
H2WA O2W H2WB 112.0 . . ?
O45 Cl1 O15 109.7(4) . . ?
O45 Cl1 O35 108.4(5) . . ?
O15 Cl1 O35 110.7(4) . . ?
O45 Cl1 O25 111.2(4) . . ?
O15 Cl1 O25 108.4(4) . . ?
O35 Cl1 O25 108.4(5) . . ?
O26 Cl2 O16 108.6(8) . 2_665 ?
O26 Cl2 O16 108.6(8) . 3_565 ?
O16 Cl2 O16 110.4(8) 2_665 3_565 ?
O26 Cl2 O16 108.6(8) . . ?
O16 Cl2 O16 110.4(8) 2_665 . ?
O16 Cl2 O16 110.4(8) 3_565 . ?
O27 Cl3 O17 109.7(12) . 2_775 ?
O27 Cl3 O17 109.7(12) . 3_575 ?
O17 Cl3 O17 109.2(12) 2_775 3_575 ?
O27 Cl3 O17 109.7(12) . . ?
O17 Cl3 O17 109.2(12) 2_775 . ?
O17 Cl3 O17 109.2(12) 3_575 . ?
H3WA O3W H3WB 105.0 . . ?
H4WA O4W H4WB 111.8 . . ?
H5WA O5W H5WB 107.7 . . ?
H6WA O6W H6WB 103.8 . . ?
H7WA O7W H7WB 109.4 . . ?
H8WA O8W H8WB 109.3 . . ?
O16W O15W O14W 126(3) . . ?
O16W O15W O17W 15(2) . . ?
O14W O15W O17W 124(2) . . ?
O17W O16W O15W 141(6) . . ?
O16W O17W O15W 23(4) . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.112

# start Validation Reply Form
_vrf_CELLZ01_et26amo             
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PROBLEM: WARNING: H atoms missing from atom site list. Is this intentional?
RESPONSE: The hydrogen atoms from disordered water molecules were not found.
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# end Validation Reply Form
