#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:47:04 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704869.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7704869
loop_
_publ_author_name
'Tziotzi, Thomais G.'
'Andreou, Evangelos K.'
'Tzanetou, Eirini'
'Kalofolias, Dimitris A.'
'Cutler, Daniel J.'
'Weselski, Marek'
'Siczek, Milosz'
'Lis, Tadeusz'
'Brechin, Euan K.'
'Milios, Constantinos J.'
_publ_section_title
;
 The first amino acid bound manganese-calcium clusters: a
 {[MnCa]₂} methylalanine complex, and a [MnCa] trigonal prism.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10339
_journal_page_last               10343
_journal_paper_doi               10.1039/d0dt01916j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C116 H124 Ca2 Mn6 N6 O34, 6.2(C2 H3 N), 0.9(H2 O)'
_chemical_formula_sum            'C128.4 H144.4 Ca2 Mn6 N12.2 O34.9'
_chemical_formula_weight         2826.75
_chemical_melting_point
'	C116 H124 Ca2 Mn6 N6 O34, 2(C1.20 H1.80 N0.60), 5(C2 H3 N), 0.3'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-01 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                107.04(3)
_cell_angle_beta                 99.23(3)
_cell_angle_gamma                97.21(3)
_cell_formula_units_Z            1
_cell_length_a                   14.303(4)
_cell_length_b                   15.673(5)
_cell_length_c                   15.979(5)
_cell_measurement_reflns_used    8240
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      30.6563
_cell_measurement_theta_min      2.7204
_cell_volume                     3323.5(19)
_computing_cell_refinement       'CrysAlisRED (Agilent)'
_computing_data_collection       'CrysAlisCCD (Agilent)'
_computing_data_reduction        'CrysAlisRED (Agilent)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Xcalibur R with Ruby CCD detector'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29522
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.724
_diffrn_reflns_theta_min         2.726
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       plates
_exptl_crystal_F_000             1469
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         18327
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0674
_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)+(0.0941P)²+4.0949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.2010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12519
_reflns_number_total             18327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01916j2.cif
_cod_data_source_block           th36ba
_cod_depositor_comments
;Adding full bibliography for 7704869--7704870.cif.

 Adding full bibliography for 7704869--7704870.cif.
;
_cod_original_formula_sum        'C128.40 H144.40 Ca2 Mn6 N12.20 O34.90'
_cod_database_code               7704869
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.717
_shelx_estimated_absorpt_t_max   0.920
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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) . . ?
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) . ?
