#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/11/7101118.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_7101118
loop_
_publ_author_name
'Mishra, Abhudaya'
'Wernsdorfer, Wolfgang'
'Abboud, Khalil A.'
'Christou, George'
_publ_section_title
;
The first high oxidation state manganese/calcium cluster: 
relevance to the water oxidizing complex of photosynthesis
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              54
_journal_page_last               56
_journal_paper_doi               10.1039/b413680b
_journal_year                    2005
_chemical_formula_sum            'C148 H134 Ca2 Mn13 N10 O54'
_chemical_formula_weight         3711.03
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.343(2)
_cell_angle_beta                 103.301(2)
_cell_angle_gamma                92.272(2)
_cell_formula_units_Z            1
_cell_length_a                   15.0839(17)
_cell_length_b                   16.3794(19)
_cell_length_c                   17.959(2)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     3953.9(8)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.12 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.12'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_av_sigmaI/netI    0.2713
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20388
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.8797
_exptl_absorpt_correction_T_min  0.7643
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1889
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.940
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         12360
_refine_ls_number_restraints     1081
_refine_ls_restrained_S_all      0.830
_refine_ls_R_factor_all          0.1859
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2486
_reflns_number_gt                4146
_reflns_number_total             12360
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b413680b.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101118
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.50899(13) 1.14754(13) 0.94935(10) 0.0392(5) Uani 1 1 d U
Mn2 Mn 0.5000 1.0000 1.0000 0.0359(7) Uani 1 2 d SU
Mn3 Mn 0.67051(15) 0.99078(15) 0.88960(12) 0.0536(6) Uani 1 1 d U
Mn4 Mn 0.44950(13) 0.94305(13) 0.78640(10) 0.0365(5) Uani 1 1 d U
Mn5 Mn 0.48252(13) 0.79432(13) 0.84957(10) 0.0371(5) Uani 1 1 d U
Mn6 Mn 0.55524(13) 0.79606(13) 0.70763(10) 0.0406(5) Uani 1 1 d U
Mn7 Mn 0.35814(13) 0.73867(13) 0.69003(11) 0.0426(5) Uani 1 1 d U
Ca1 Ca 0.72066(17) 1.12257(18) 1.11287(14) 0.0394(7) Uani 1 1 d U
O1 O 0.8087(6) 1.0492(6) 1.0204(5) 0.051(2) Uani 1 1 d U
O2 O 0.6611(6) 1.1342(6) 0.9440(5) 0.0486(17) Uani 1 1 d U
O3 O 0.6233(5) 0.9883(5) 1.0013(4) 0.0436(16) Uani 1 1 d U
O4 O 0.4869(6) 1.1628(5) 0.8453(5) 0.044(2) Uani 1 1 d U
O5 O 0.4793(5) 1.0236(5) 0.9020(4) 0.0408(16) Uani 1 1 d U
O6 O 0.7758(6) 0.9118(6) 0.9238(5) 0.057(2) Uani 1 1 d U
O7 O 0.7156(6) 0.9769(6) 0.7752(5) 0.050(2) Uani 1 1 d U
O8 O 0.5554(5) 0.8901(5) 0.8113(4) 0.0364(13) Uani 1 1 d U
O9 O 0.5299(6) 1.0381(6) 0.7639(5) 0.047(2) Uani 1 1 d U
O10 O 0.2530(6) 0.9829(6) 0.8324(5) 0.051(2) Uani 1 1 d U
O11 O 0.5997(5) 0.7590(5) 0.8952(4) 0.0385(18) Uani 1 1 d U
O12 O 0.4141(6) 0.6778(5) 0.8584(4) 0.046(2) Uani 1 1 d U
O13 O 0.6853(6) 0.7567(6) 0.7617(5) 0.056(2) Uani 1 1 d U
O14 O 0.6227(6) 0.8630(6) 0.6676(5) 0.0447(19) Uani 1 1 d U
O15 O 0.5229(6) 0.7025(6) 0.5937(5) 0.047(2) Uani 1 1 d U
O16 O 0.4799(5) 0.7216(5) 0.7357(4) 0.0387(14) Uani 1 1 d U
O17 O 0.2984(6) 0.6203(6) 0.7045(5) 0.058(2) Uani 1 1 d U
O18 O 0.2372(6) 0.7601(6) 0.6463(5) 0.0484(19) Uani 1 1 d U
O19 O 0.4268(5) 0.8527(5) 0.6740(4) 0.0401(15) Uani 1 1 d U
O20 O 0.6286(6) 0.8230(5) 1.0344(5) 0.044(2) Uani 1 1 d U
O21 O 0.4515(5) 0.7243(5) 1.0001(5) 0.041(2) Uani 1 1 d U
O22 O 0.1744(6) 0.7901(6) 0.7541(5) 0.054(2) Uani 1 1 d U
O31 O 0.3697(6) 0.6624(6) 0.5756(5) 0.050(2) Uani 1 1 d U
O32 O 0.4642(5) 0.8771(5) 0.9536(4) 0.0374(17) Uani 1 1 d U
O41 O 0.3443(5) 0.9972(5) 0.7555(4) 0.0418(18) Uani 1 1 d U
O42 O 0.7506(6) 1.2333(6) 1.0655(5) 0.057(2) Uani 1 1 d U
O43 O 0.3747(5) 0.8249(5) 0.7982(4) 0.0376(14) Uani 1 1 d U
C1 C 0.7194(9) 1.2038(10) 0.9866(8) 0.046(2) Uani 1 1 d U
C2 C 0.7595(9) 1.2566(9) 0.9442(8) 0.049(3) Uani 1 1 d U
C3 C 0.7352(10) 1.2232(10) 0.8565(8) 0.061(3) Uani 1 1 d U
H3A H 0.6971 1.1676 0.8237 0.073 Uiso 1 1 calc R
C4 C 0.7677(11) 1.2724(11) 0.8196(10) 0.072(4) Uani 1 1 d U
H4A H 0.7487 1.2516 0.7605 0.086 Uiso 1 1 calc R
C5 C 0.8246(12) 1.3481(12) 0.8625(11) 0.084(4) Uani 1 1 d U
H5A H 0.8482 1.3787 0.8341 0.101 Uiso 1 1 calc R
C6 C 0.8491(11) 1.3818(11) 0.9468(11) 0.079(4) Uani 1 1 d U
H6A H 0.8890 1.4367 0.9774 0.094 Uiso 1 1 calc R
C7 C 0.8143(10) 1.3341(10) 0.9920(10) 0.068(4) Uani 1 1 d U
H7A H 0.8299 1.3570 1.0513 0.082 Uiso 1 1 calc R
C8 C 0.8266(9) 0.9715(10) 0.9894(9) 0.045(3) Uani 1 1 d U
C9 C 0.9136(9) 0.9468(10) 1.0330(9) 0.056(3) Uani 1 1 d U
C10 C 0.9745(9) 1.0148(11) 1.1008(9) 0.063(3) Uani 1 1 d U
H10A H 0.9590 1.0736 1.1206 0.076 Uiso 1 1 calc R
C11 C 1.0586(10) 0.9969(11) 1.1398(9) 0.065(3) Uani 1 1 d U
H11A H 1.1010 1.0428 1.1857 0.079 Uiso 1 1 calc R
C12 C 1.0780(10) 0.9103(12) 1.1093(10) 0.071(4) Uani 1 1 d U
H12A H 1.1346 0.8966 1.1348 0.085 Uiso 1 1 calc R
C13 C 1.0164(10) 0.8430(12) 1.0421(10) 0.074(4) Uani 1 1 d U
H13A H 1.0306 0.7838 1.0216 0.089 Uiso 1 1 calc R
C14 C 0.9347(9) 0.8630(10) 1.0055(9) 0.059(3) Uani 1 1 d U
H14A H 0.8921 0.8170 0.9599 0.070 Uiso 1 1 calc R
C15 C 0.2719(9) 1.0146(8) 0.7828(7) 0.042(3) Uani 1 1 d U
C16 C 0.2110(9) 1.0703(9) 0.7512(7) 0.050(3) Uani 1 1 d U
C17 C 0.2434(10) 1.1232(9) 0.7147(8) 0.060(3) Uani 1 1 d U
H17A H 0.3049 1.1255 0.7100 0.072 Uiso 1 1 calc R
C18 C 0.1821(11) 1.1718(11) 0.6858(9) 0.077(4) Uani 1 1 d U
H18A H 0.2014 1.2042 0.6570 0.093 Uiso 1 1 calc R
C19 C 0.0956(12) 1.1758(12) 0.6962(10) 0.083(4) Uani 1 1 d U
H19A H 0.0567 1.2126 0.6782 0.100 Uiso 1 1 calc R
C20 C 0.0669(11) 1.1246(10) 0.7339(9) 0.072(4) Uani 1 1 d U
H20A H 0.0064 1.1254 0.7408 0.086 Uiso 1 1 calc R
C21 C 0.1219(9) 1.0728(10) 0.7615(8) 0.060(3) Uani 1 1 d U
H21A H 0.1001 1.0384 0.7877 0.072 Uiso 1 1 calc R
C22 C 0.5084(8) 1.1144(9) 0.7800(7) 0.041(3) Uani 1 1 d U
C23 C 0.5179(9) 1.1592(9) 0.7215(7) 0.045(3) Uani 1 1 d U
C24 C 0.5048(10) 1.2468(10) 0.7427(8) 0.066(3) Uani 1 1 d U
H24A H 0.4894 1.2806 0.7930 0.079 Uiso 1 1 calc R
C25 C 0.5156(12) 1.2839(11) 0.6855(10) 0.090(4) Uani 1 1 d U
H25A H 0.5070 1.3442 0.6972 0.108 Uiso 1 1 calc R
C26 C 0.5382(13) 1.2341(12) 0.6134(10) 0.095(4) Uani 1 1 d U
H26A H 0.5460 1.2612 0.5766 0.114 Uiso 1 1 calc R
C27 C 0.5495(11) 1.1480(11) 0.5935(9) 0.079(4) Uani 1 1 d U
H27A H 0.5650 1.1146 0.5432 0.095 Uiso 1 1 calc R
C28 C 0.5381(9) 1.1088(10) 0.6470(7) 0.057(3) Uani 1 1 d U
H28A H 0.5441 1.0476 0.6331 0.068 Uiso 1 1 calc R
C29 C 0.1741(9) 0.7876(10) 0.6826(8) 0.053(3) Uani 1 1 d U
C30 C 0.0955(9) 0.8219(11) 0.6398(8) 0.066(3) Uani 1 1 d U
C31 C 0.0218(10) 0.8409(12) 0.6665(10) 0.084(4) Uani 1 1 d U
H31A H 0.0167 0.8310 0.7142 0.101 Uiso 1 1 calc R
C32 C -0.0489(11) 0.8747(13) 0.6279(10) 0.096(4) Uani 1 1 d U
H32A H -0.1000 0.8904 0.6503 0.115 Uiso 1 1 calc R
C33 C -0.0435(12) 0.8851(13) 0.5561(10) 0.101(5) Uani 1 1 d U
H33A H -0.0925 0.9051 0.5268 0.122 Uiso 1 1 calc R
C34 C 0.0309(11) 0.8668(12) 0.5283(10) 0.094(4) Uani 1 1 d U
H34A H 0.0349 0.8752 0.4796 0.113 Uiso 1 1 calc R
C35 C 0.1027(10) 0.8359(11) 0.5688(9) 0.076(4) Uani 1 1 d U
H35A H 0.1559 0.8244 0.5488 0.092 Uiso 1 1 calc R
C36 C 0.3959(8) 0.8733(9) 0.5994(8) 0.049(3) Uiso 1 1 d U
C37 C 0.4478(10) 0.6542(9) 0.5548(7) 0.043(3) Uani 1 1 d U
C38 C 0.4385(10) 0.5814(9) 0.4674(8) 0.049(3) Uani 1 1 d U
C39 C 0.3549(12) 0.5295(11) 0.4188(9) 0.085(4) Uani 1 1 d U
H39A H 0.3025 0.5408 0.4401 0.103 Uiso 1 1 calc R
C40 C 0.3437(14) 0.4598(13) 0.3380(11) 0.117(6) Uani 1 1 d U
H40A H 0.2872 0.4226 0.3046 0.140 Uiso 1 1 calc R
C41 C 0.4275(13) 0.4531(11) 0.3141(9) 0.085(5) Uani 1 1 d U
H41A H 0.4262 0.4106 0.2601 0.102 Uiso 1 1 calc R
C42 C 0.5092(12) 0.5031(10) 0.3632(9) 0.068(4) Uani 1 1 d U
H42A H 0.5626 0.4912 0.3435 0.081 Uiso 1 1 calc R
C43 C 0.5182(11) 0.5729(9) 0.4432(8) 0.060(3) Uani 1 1 d U
H43A H 0.5747 0.6100 0.4766 0.072 Uiso 1 1 calc R
C44 C 0.4223(8) 0.6641(9) 0.9262(7) 0.039(3) Uani 1 1 d U
C45 C 0.3990(8) 0.5739(8) 0.9158(7) 0.038(3) Uani 1 1 d U
C46 C 0.3866(10) 0.5010(8) 0.8388(8) 0.057(3) Uani 1 1 d U
H46A H 0.3890 0.5117 0.7909 0.069 Uiso 1 1 calc R
C47 C 0.3713(10) 0.4165(10) 0.8314(9) 0.067(4) Uani 1 1 d U
H47A H 0.3687 0.3694 0.7794 0.080 Uiso 1 1 calc R
C48 C 0.3589(10) 0.3944(10) 0.8987(9) 0.070(4) Uani 1 1 d U
H48A H 0.3449 0.3347 0.8925 0.084 Uiso 1 1 calc R
C49 C 0.3689(10) 0.4673(9) 0.9737(8) 0.062(3) Uani 1 1 d U
H49A H 0.3603 0.4565 1.0201 0.075 Uiso 1 1 calc R
C50 C 0.3912(9) 0.5564(9) 0.9849(8) 0.052(3) Uani 1 1 d U
H50A H 0.4007 0.6037 1.0383 0.063 Uiso 1 1 calc R
C51 C 0.6494(9) 0.7725(9) 0.9699(7) 0.042(3) Uani 1 1 d U
C52 C 0.7274(8) 0.7226(8) 0.9765(7) 0.039(3) Uani 1 1 d U
C53 C 0.7439(9) 0.6577(9) 0.9020(8) 0.054(3) Uani 1 1 d U
H53A H 0.7037 0.6453 0.8486 0.065 Uiso 1 1 calc R
C54 C 0.8186(9) 0.6146(9) 0.9101(9) 0.060(3) Uani 1 1 d U
H54A H 0.8325 0.5731 0.8620 0.072 Uiso 1 1 calc R
C55 C 0.8734(10) 0.6315(10) 0.9878(10) 0.066(4) Uani 1 1 d U
H55A H 0.9229 0.5981 0.9921 0.079 Uiso 1 1 calc R
C56 C 0.8608(10) 0.6944(10) 1.0607(9) 0.063(4) Uani 1 1 d U
H56A H 0.9009 0.7050 1.1137 0.075 Uiso 1 1 calc R
C57 C 0.7882(9) 0.7406(9) 1.0534(8) 0.052(3) Uani 1 1 d U
H57A H 0.7792 0.7861 1.1019 0.062 Uiso 1 1 calc R
C58 C 0.6800(9) 0.9285(10) 0.6978(8) 0.045(3) Uani 1 1 d U
C59 C 0.7129(9) 0.9638(10) 0.6385(8) 0.051(3) Uani 1 1 d U
C60 C 0.6729(10) 0.9124(11) 0.5523(9) 0.069(4) Uani 1 1 d U
H60A H 0.6318 0.8589 0.5339 0.083 Uiso 1 1 calc R
C61 C 0.6951(10) 0.9420(12) 0.4967(9) 0.077(4) Uani 1 1 d U
H61A H 0.6649 0.9115 0.4390 0.092 Uiso 1 1 calc R
C62 C 0.7608(10) 1.0156(11) 0.5223(9) 0.071(4) Uani 1 1 d U
H62A H 0.7782 1.0316 0.4815 0.085 Uiso 1 1 calc R
C63 C 0.8015(10) 1.0657(11) 0.6055(9) 0.075(4) Uani 1 1 d U
H63A H 0.8464 1.1163 0.6232 0.090 Uiso 1 1 calc R
C64 C 0.7730(9) 1.0382(10) 0.6652(9) 0.061(3) Uani 1 1 d U
H64A H 0.7968 1.0729 0.7234 0.074 Uiso 1 1 calc R
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
O5 Mn1 O32 79.3(3) . 2_677
O5 Mn1 O4 96.5(3) . .
O32 Mn1 O4 174.5(3) 2_677 .
O5 Mn1 O21 176.2(4) . 2_677
O32 Mn1 O21 99.7(3) 2_677 2_677
O4 Mn1 O21 84.2(3) . 2_677
O5 Mn1 O20 96.3(3) . 2_677
O32 Mn1 O20 90.5(3) 2_677 2_677
O4 Mn1 O20 93.5(3) . 2_677
O21 Mn1 O20 87.4(3) 2_677 2_677
O5 Mn1 O2 90.4(3) . .
O32 Mn1 O2 88.6(3) 2_677 .
O4 Mn1 O2 87.9(3) . .
O21 Mn1 O2 86.0(3) 2_677 .
O20 Mn1 O2 173.0(3) 2_677 .
O5 Mn1 Mn2 40.3(2) . .
O32 Mn1 Mn2 39.2(2) 2_677 .
O4 Mn1 Mn2 136.8(3) . .
O21 Mn1 Mn2 138.9(2) 2_677 .
O20 Mn1 Mn2 92.4(2) 2_677 .
O2 Mn1 Mn2 91.24(19) . .
O32 Mn2 O32 180.000(2) . 2_677
O32 Mn2 O3 92.9(3) . .
O32 Mn2 O3 87.1(3) 2_677 .
O32 Mn2 O3 87.1(3) . 2_677
O32 Mn2 O3 92.9(3) 2_677 2_677
O3 Mn2 O3 180.000(3) . 2_677
O32 Mn2 O5 100.8(3) . .
O32 Mn2 O5 79.2(3) 2_677 .
O3 Mn2 O5 91.7(3) . .
O3 Mn2 O5 88.3(3) 2_677 .
O32 Mn2 O5 79.2(3) . 2_677
O32 Mn2 O5 100.8(3) 2_677 2_677
O3 Mn2 O5 88.3(3) . 2_677
O3 Mn2 O5 91.7(3) 2_677 2_677
O5 Mn2 O5 180.000(3) . 2_677
O32 Mn2 Mn1 140.04(19) . .
O32 Mn2 Mn1 39.96(19) 2_677 .
O3 Mn2 Mn1 91.2(2) . .
O3 Mn2 Mn1 88.8(2) 2_677 .
O5 Mn2 Mn1 39.3(2) . .
O5 Mn2 Mn1 140.7(2) 2_677 .
O32 Mn2 Mn1 39.96(19) . 2_677
O32 Mn2 Mn1 140.04(19) 2_677 2_677
O3 Mn2 Mn1 88.8(2) . 2_677
O3 Mn2 Mn1 91.2(2) 2_677 2_677
O5 Mn2 Mn1 140.7(2) . 2_677
O5 Mn2 Mn1 39.3(2) 2_677 2_677
Mn1 Mn2 Mn1 180.0 . 2_677
O32 Mn2 Ca1 129.0(2) . .
O32 Mn2 Ca1 51.0(2) 2_677 .
O3 Mn2 Ca1 41.3(2) . .
O3 Mn2 Ca1 138.7(2) 2_677 .
O5 Mn2 Ca1 101.3(2) . .
O5 Mn2 Ca1 78.7(2) 2_677 .
Mn1 Mn2 Ca1 75.32(5) . .
Mn1 Mn2 Ca1 104.68(5) 2_677 .
O32 Mn2 Ca1 51.0(2) . 2_677
O32 Mn2 Ca1 129.0(2) 2_677 2_677
O3 Mn2 Ca1 138.7(2) . 2_677
O3 Mn2 Ca1 41.3(2) 2_677 2_677
O5 Mn2 Ca1 78.7(2) . 2_677
O5 Mn2 Ca1 101.3(2) 2_677 2_677
Mn1 Mn2 Ca1 104.68(5) . 2_677
Mn1 Mn2 Ca1 75.32(5) 2_677 2_677
Ca1 Mn2 Ca1 180.00(5) . 2_677
O8 Mn3 O2 124.0(3) . .
O8 Mn3 O6 102.4(3) . .
O2 Mn3 O6 131.5(4) . .
O8 Mn3 O7 88.8(3) . .
O2 Mn3 O7 101.8(3) . .
O6 Mn3 O7 91.6(3) . .
O8 Mn3 O3 87.2(3) . .
O2 Mn3 O3 84.5(3) . .
O6 Mn3 O3 84.5(3) . .
O7 Mn3 O3 173.7(3) . .
O8 Mn3 Ca1 128.02(19) . .
O2 Mn3 Ca1 56.6(2) . .
O6 Mn3 Ca1 85.2(2) . .
O7 Mn3 Ca1 142.9(2) . .
O3 Mn3 Ca1 41.8(2) . .
O8 Mn4 O41 176.5(3) . .
O8 Mn4 O5 88.7(3) . .
O41 Mn4 O5 93.6(3) . .
O8 Mn4 O19 85.6(3) . .
O41 Mn4 O19 92.2(3) . .
O5 Mn4 O19 173.6(3) . .
O8 Mn4 O9 90.4(3) . .
O41 Mn4 O9 87.1(3) . .
O5 Mn4 O9 88.5(3) . .
O19 Mn4 O9 94.3(3) . .
O8 Mn4 O43 83.5(3) . .
O41 Mn4 O43 98.7(3) . .
O5 Mn4 O43 97.7(3) . .
O19 Mn4 O43 78.9(3) . .
O9 Mn4 O43 171.2(3) . .
O8 Mn4 Mn6 37.8(2) . .
O41 Mn4 Mn6 139.9(2) . .
O5 Mn4 Mn6 126.5(2) . .
O19 Mn4 Mn6 47.8(2) . .
O9 Mn4 Mn6 91.9(2) . .
O43 Mn4 Mn6 79.37(19) . .
O8 Mn4 Mn5 47.7(2) . .
O41 Mn4 Mn5 135.0(2) . .
O5 Mn4 Mn5 86.3(2) . .
O19 Mn4 Mn5 87.8(2) . .
O9 Mn4 Mn5 137.8(2) . .
O43 Mn4 Mn5 37.30(18) . .
Mn6 Mn4 Mn5 59.25(5) . .
O8 Mn4 Mn7 81.8(2) . .
O41 Mn4 Mn7 98.6(3) . .
O5 Mn4 Mn7 132.5(2) . .
O19 Mn4 Mn7 43.8(2) . .
O9 Mn4 Mn7 137.6(2) . .
O43 Mn4 Mn7 35.19(18) . .
Mn6 Mn4 Mn7 57.44(6) . .
Mn5 Mn4 Mn7 53.49(6) . .
O8 Mn4 Ca1 106.2(2) . 2_677
O41 Mn4 Ca1 77.0(2) . 2_677
O5 Mn4 Ca1 71.5(2) . 2_677
O19 Mn4 Ca1 107.4(2) . 2_677
O9 Mn4 Ca1 153.3(2) . 2_677
O43 Mn4 Ca1 35.46(19) . 2_677
Mn6 Mn4 Ca1 114.04(7) . 2_677
Mn5 Mn4 Ca1 60.31(6) . 2_677
Mn7 Mn4 Ca1 66.97(6) . 2_677
O43 Mn5 O16 82.4(3) . .
O43 Mn5 O32 85.9(3) . .
O16 Mn5 O32 168.2(3) . .
O43 Mn5 O11 175.2(3) . .
O16 Mn5 O11 93.2(3) . .
O32 Mn5 O11 98.4(3) . .
O43 Mn5 O12 95.4(3) . .
O16 Mn5 O12 89.4(3) . .
O32 Mn5 O12 93.3(3) . .
O11 Mn5 O12 86.3(3) . .
O43 Mn5 O8 85.0(3) . .
O16 Mn5 O8 77.3(3) . .
O32 Mn5 O8 100.2(3) . .
O11 Mn5 O8 92.3(3) . .
O12 Mn5 O8 166.5(3) . .
O43 Mn5 Mn7 41.0(2) . .
O16 Mn5 Mn7 42.4(2) . .
O32 Mn5 Mn7 126.3(2) . .
O11 Mn5 Mn7 135.0(2) . .
O12 Mn5 Mn7 86.2(2) . .
O8 Mn5 Mn7 85.26(19) . .
O43 Mn5 Mn6 86.5(2) . .
O16 Mn5 Mn6 38.3(2) . .
O32 Mn5 Mn6 139.5(2) . .
O11 Mn5 Mn6 88.9(2) . .
O12 Mn5 Mn6 127.0(2) . .
O8 Mn5 Mn6 39.48(18) . .
Mn7 Mn5 Mn6 61.63(6) . .
O43 Mn5 Mn4 48.5(2) . .
O16 Mn5 Mn4 84.7(2) . .
O32 Mn5 Mn4 86.4(2) . .
O11 Mn5 Mn4 129.5(2) . .
O12 Mn5 Mn4 143.9(2) . .
O8 Mn5 Mn4 37.97(19) . .
Mn7 Mn5 Mn4 65.65(6) . .
Mn6 Mn5 Mn4 59.53(6) . .
O43 Mn5 Ca1 38.1(2) . 2_677
O16 Mn5 Ca1 117.3(2) . 2_677
O32 Mn5 Ca1 52.0(2) . 2_677
O11 Mn5 Ca1 146.7(2) . 2_677
O12 Mn5 Ca1 81.3(2) . 2_677
O8 Mn5 Ca1 106.53(19) . 2_677
Mn7 Mn5 Ca1 75.04(7) . 2_677
Mn6 Mn5 Ca1 123.09(7) . 2_677
Mn4 Mn5 Ca1 70.21(6) . 2_677
O14 Mn6 O16 173.8(3) . .
O14 Mn6 O8 97.9(3) . .
O16 Mn6 O8 87.2(3) . .
O14 Mn6 O15 86.8(4) . .
O16 Mn6 O15 87.5(3) . .
O8 Mn6 O15 165.9(4) . .
O14 Mn6 O13 89.4(3) . .
O16 Mn6 O13 93.9(3) . .
O8 Mn6 O13 93.4(3) . .
O15 Mn6 O13 100.0(3) . .
O14 Mn6 O19 92.0(3) . .
O16 Mn6 O19 85.7(3) . .
O8 Mn6 O19 77.2(3) . .
O15 Mn6 O19 89.4(3) . .
O13 Mn6 O19 170.7(3) . .
O14 Mn6 Mn7 137.8(3) . .
O16 Mn6 Mn7 38.5(2) . .
O8 Mn6 Mn7 87.4(2) . .
O15 Mn6 Mn7 80.3(3) . .
O13 Mn6 Mn7 132.3(2) . .
O19 Mn6 Mn7 48.2(2) . .
O14 Mn6 Mn5 146.9(3) . .
O16 Mn6 Mn5 38.6(2) . .
O8 Mn6 Mn5 49.1(2) . .
O15 Mn6 Mn5 125.9(3) . .
O13 Mn6 Mn5 89.6(2) . .
O19 Mn6 Mn5 84.23(18) . .
Mn7 Mn6 Mn5 56.14(6) . .
O14 Mn6 Mn4 95.6(3) . .
O16 Mn6 Mn4 86.3(2) . .
O8 Mn6 Mn4 37.3(2) . .
O15 Mn6 Mn4 129.2(3) . .
O13 Mn6 Mn4 130.7(2) . .
O19 Mn6 Mn4 39.93(19) . .
Mn7 Mn6 Mn4 64.36(6) . .
Mn5 Mn6 Mn4 61.23(6) . .
O43 Mn7 O16 82.7(3) . .
O43 Mn7 O18 95.8(3) . .
O16 Mn7 O18 178.0(4) . .
O43 Mn7 O31 165.8(4) . .
O16 Mn7 O31 88.8(3) . .
O18 Mn7 O31 92.5(3) . .
O43 Mn7 O17 99.8(3) . .
O16 Mn7 O17 91.0(3) . .
O18 Mn7 O17 90.5(3) . .
O31 Mn7 O17 91.6(3) . .
O43 Mn7 O19 81.9(3) . .
O16 Mn7 O19 85.5(3) . .
O18 Mn7 O19 93.0(3) . .
O31 Mn7 O19 86.2(3) . .
O17 Mn7 O19 175.9(3) . .
O43 Mn7 Mn5 40.8(2) . .
O16 Mn7 Mn5 42.8(2) . .
O18 Mn7 Mn5 135.9(3) . .
O31 Mn7 Mn5 131.6(3) . .
O17 Mn7 Mn5 90.3(2) . .
O19 Mn7 Mn5 88.61(19) . .
O43 Mn7 Mn6 86.9(2) . .
O16 Mn7 Mn6 38.6(2) . .
O18 Mn7 Mn6 140.3(3) . .
O31 Mn7 Mn6 79.3(3) . .
O17 Mn7 Mn6 128.2(2) . .
O19 Mn7 Mn6 48.0(2) . .
Mn5 Mn7 Mn6 62.23(6) . .
O43 Mn7 Mn4 45.3(2) . .
O16 Mn7 Mn4 81.2(2) . .
O18 Mn7 Mn4 96.8(3) . .
O31 Mn7 Mn4 122.3(3) . .
O17 Mn7 Mn4 144.8(2) . .
O19 Mn7 Mn4 36.66(18) . .
Mn5 Mn7 Mn4 60.86(6) . .
Mn6 Mn7 Mn4 58.20(6) . .
O10 Ca1 O43 86.7(3) 2_677 2_677
O10 Ca1 O42 159.6(3) 2_677 .
O43 Ca1 O42 107.3(3) 2_677 .
O10 Ca1 O1 86.9(3) 2_677 .
O43 Ca1 O1 171.9(3) 2_677 .
O42 Ca1 O1 80.1(3) . .
O10 Ca1 O22 79.0(3) 2_677 2_677
O43 Ca1 O22 76.0(3) 2_677 2_677
O42 Ca1 O22 89.9(3) . 2_677
O1 Ca1 O22 107.6(3) . 2_677
O10 Ca1 O3 77.7(3) 2_677 .
O43 Ca1 O3 101.9(3) 2_677 .
O42 Ca1 O3 112.5(3) . .
O1 Ca1 O3 71.8(3) . .
O22 Ca1 O3 156.7(3) 2_677 .
O10 Ca1 O32 113.4(3) 2_677 2_677
O43 Ca1 O32 60.2(2) 2_677 2_677
O42 Ca1 O32 86.7(3) . 2_677
O1 Ca1 O32 118.3(3) . 2_677
O22 Ca1 O32 132.6(3) 2_677 2_677
O3 Ca1 O32 58.6(2) . 2_677
O10 Ca1 C1 155.5(3) 2_677 .
O43 Ca1 C1 116.7(3) 2_677 .
O42 Ca1 C1 23.1(3) . .
O1 Ca1 C1 69.1(3) . .
O22 Ca1 C1 112.4(4) 2_677 .
O3 Ca1 C1 89.5(3) . .
O32 Ca1 C1 75.8(3) 2_677 .
O10 Ca1 O2 139.6(3) 2_677 .
O43 Ca1 O2 116.3(2) 2_677 .
O42 Ca1 O2 46.9(3) . .
O1 Ca1 O2 66.4(3) . .
O22 Ca1 O2 136.5(3) 2_677 .
O3 Ca1 O2 65.7(2) . .
O32 Ca1 O2 61.3(2) 2_677 .
C1 Ca1 O2 24.1(3) . .
O10 Ca1 Mn5 108.6(2) 2_677 2_677
O43 Ca1 Mn5 29.42(17) 2_677 2_677
O42 Ca1 Mn5 89.9(2) . 2_677
O1 Ca1 Mn5 151.1(2) . 2_677
O22 Ca1 Mn5 99.4(2) 2_677 2_677
O3 Ca1 Mn5 87.4(2) . 2_677
O32 Ca1 Mn5 33.40(15) 2_677 2_677
C1 Ca1 Mn5 91.4(2) . 2_677
O2 Ca1 Mn5 86.99(17) . 2_677
O10 Ca1 Mn2 87.8(2) 2_677 .
O43 Ca1 Mn2 74.2(2) 2_677 .
O42 Ca1 Mn2 110.0(2) . .
O1 Ca1 Mn2 100.6(2) . .
O22 Ca1 Mn2 147.9(2) 2_677 .
O3 Ca1 Mn2 30.14(19) . .
O32 Ca1 Mn2 31.50(16) 2_677 .
C1 Ca1 Mn2 91.5(3) . .
O2 Ca1 Mn2 69.29(18) . .
Mn5 Ca1 Mn2 57.33(5) 2_677 .
O10 Ca1 Mn3 102.6(2) 2_677 .
O43 Ca1 Mn3 132.1(2) 2_677 .
O42 Ca1 Mn3 79.3(2) . .
O1 Ca1 Mn3 45.0(2) . .
O22 Ca1 Mn3 151.7(2) 2_677 .
O3 Ca1 Mn3 38.44(17) . .
O32 Ca1 Mn3 73.29(15) 2_677 .
C1 Ca1 Mn3 56.8(3) . .
O2 Ca1 Mn3 37.16(17) . .
Mn5 Ca1 Mn3 106.55(8) 2_677 .
Mn2 Ca1 Mn3 59.66(5) . .
C8 O1 Ca1 135.5(8) . .
C1 O2 Mn3 134.3(8) . .
C1 O2 Mn1 116.4(8) . .
Mn3 O2 Mn1 107.0(4) . .
C1 O2 Ca1 77.6(7) . .
Mn3 O2 Ca1 86.3(2) . .
Mn1 O2 Ca1 94.1(2) . .
Mn2 O3 Mn3 117.5(3) . .
Mn2 O3 Ca1 108.6(3) . .
Mn3 O3 Ca1 99.7(3) . .
C22 O4 Mn1 126.9(7) . .
Mn1 O5 Mn2 100.4(3) . .
Mn1 O5 Mn4 129.0(4) . .
Mn2 O5 Mn4 130.3(4) . .
C8 O6 Mn3 99.7(8) . .
C58 O7 Mn3 131.8(8) . .
Mn4 O8 Mn6 104.9(3) . .
Mn4 O8 Mn3 110.4(4) . .
Mn6 O8 Mn3 124.5(4) . .
Mn4 O8 Mn5 94.3(3) . .
Mn6 O8 Mn5 91.4(3) . .
Mn3 O8 Mn5 125.9(3) . .
C22 O9 Mn4 119.3(8) . .
C15 O10 Ca1 146.1(8) . 2_677
C51 O11 Mn5 135.4(7) . .
C44 O12 Mn5 125.6(8) . .
C58 O14 Mn6 136.6(8) . .
C37 O15 Mn6 127.2(8) . .
Mn7 O16 Mn6 102.9(3) . .
Mn7 O16 Mn5 94.7(3) . .
Mn6 O16 Mn5 103.2(4) . .
C29 O18 Mn7 130.2(8) . .
C36 O19 Mn4 122.1(7) . .
C36 O19 Mn6 126.2(7) . .
Mn4 O19 Mn6 92.2(3) . .
C36 O19 Mn7 123.4(7) . .
Mn4 O19 Mn7 99.6(3) . .
Mn6 O19 Mn7 83.7(3) . .
C51 O20 Mn1 128.6(8) . 2_677
C44 O21 Mn1 136.6(7) . 2_677
C29 O22 Ca1 129.3(9) . 2_677
C37 O31 Mn7 124.3(8) . .
Mn2 O32 Mn1 100.9(3) . 2_677
Mn2 O32 Mn5 125.5(4) . .
Mn1 O32 Mn5 121.1(4) 2_677 .
Mn2 O32 Ca1 97.5(3) . 2_677
Mn1 O32 Ca1 114.9(3) 2_677 2_677
Mn5 O32 Ca1 94.6(3) . 2_677
C15 O41 Mn4 133.3(7) . .
C1 O42 Ca1 110.3(8) . .
Mn5 O43 Mn7 98.2(3) . .
Mn5 O43 Mn4 94.2(3) . .
Mn7 O43 Mn4 99.6(3) . .
Mn5 O43 Ca1 112.5(3) . 2_677
Mn7 O43 Ca1 134.9(4) . 2_677
Mn4 O43 Ca1 109.7(3) . 2_677
O2 C1 O42 123.3(11) . .
O2 C1 C2 121.0(12) . .
O42 C1 C2 115.6(13) . .
O2 C1 Ca1 78.3(7) . .
O42 C1 Ca1 46.5(6) . .
C2 C1 Ca1 156.6(9) . .
C7 C2 C3 122.2(13) . .
C7 C2 C1 118.8(13) . .
C3 C2 C1 118.9(13) . .
C4 C3 C2 118.5(15) . .
C4 C3 H3A 120.8 . .
C2 C3 H3A 120.8 . .
C5 C4 C3 122.9(16) . .
C5 C4 H4A 118.6 . .
C3 C4 H4A 118.6 . .
C4 C5 C6 119.9(16) . .
C4 C5 H5A 120.1 . .
C6 C5 H5A 120.1 . .
C5 C6 C7 120.7(16) . .
C5 C6 H6A 119.7 . .
C7 C6 H6A 119.7 . .
C2 C7 C6 115.8(14) . .
C2 C7 H7A 122.1 . .
C6 C7 H7A 122.1 . .
O1 C8 O6 123.3(13) . .
O1 C8 C9 118.9(14) . .
O6 C8 C9 117.8(13) . .
C14 C9 C10 120.1(14) . .
C14 C9 C8 122.0(15) . .
C10 C9 C8 117.8(14) . .
C9 C10 C11 120.2(15) . .
C9 C10 H10A 119.9 . .
C11 C10 H10A 119.9 . .
C12 C11 C10 117.9(16) . .
C12 C11 H11A 121.0 . .
C10 C11 H11A 121.0 . .
C11 C12 C13 121.3(14) . .
C11 C12 H12A 119.3 . .
C13 C12 H12A 119.3 . .
C14 C13 C12 119.1(16) . .
C14 C13 H13A 120.4 . .
C12 C13 H13A 120.4 . .
C9 C14 C13 121.4(16) . .
C9 C14 H14A 119.3 . .
C13 C14 H14A 119.3 . .
O10 C15 O41 120.6(11) . .
O10 C15 C16 121.9(11) . .
O41 C15 C16 117.4(10) . .
C21 C16 C17 119.8(12) . .
C21 C16 C15 119.4(12) . .
C17 C16 C15 120.7(12) . .
C18 C17 C16 117.0(13) . .
C18 C17 H17A 121.5 . .
C16 C17 H17A 121.5 . .
C19 C18 C17 123.8(15) . .
C19 C18 H18A 118.1 . .
C17 C18 H18A 118.1 . .
C18 C19 C20 117.3(15) . .
C18 C19 H19A 121.3 . .
C20 C19 H19A 121.3 . .
C21 C20 C19 122.4(16) . .
C21 C20 H20A 118.8 . .
C19 C20 H20A 118.8 . .
C20 C21 C16 119.4(14) . .
C20 C21 H21A 120.3 . .
C16 C21 H21A 120.3 . .
O9 C22 O4 126.0(10) . .
O9 C22 C23 118.5(11) . .
O4 C22 C23 115.2(11) . .
C24 C23 C28 122.2(11) . .
C24 C23 C22 119.6(11) . .
C28 C23 C22 118.2(11) . .
C23 C24 C25 116.2(13) . .
C23 C24 H24A 121.9 . .
C25 C24 H24A 121.9 . .
C26 C25 C24 121.0(14) . .
C26 C25 H25A 119.5 . .
C24 C25 H25A 119.5 . .
C27 C26 C25 121.7(14) . .
C27 C26 H26A 119.1 . .
C25 C26 H26A 119.1 . .
C26 C27 C28 119.1(14) . .
C26 C27 H27A 120.5 . .
C28 C27 H27A 120.5 . .
C27 C28 C23 119.7(13) . .
C27 C28 H28A 120.1 . .
C23 C28 H28A 120.1 . .
O22 C29 O18 123.9(12) . .
O22 C29 C30 117.3(12) . .
O18 C29 C30 118.8(11) . .
C31 C30 C35 118.5(13) . .
C31 C30 C29 123.4(13) . .
C35 C30 C29 118.1(13) . .
C30 C31 C32 122.8(15) . .
C30 C31 H31A 118.6 . .
C32 C31 H31A 118.6 . .
C33 C32 C31 118.6(16) . .
C33 C32 H32A 120.7 . .
C31 C32 H32A 120.7 . .
C34 C33 C32 119.5(16) . .
C34 C33 H33A 120.2 . .
C32 C33 H33A 120.2 . .
C33 C34 C35 121.5(16) . .
C33 C34 H34A 119.2 . .
C35 C34 H34A 119.2 . .
C34 C35 C30 118.9(14) . .
C34 C35 H35A 120.5 . .
C30 C35 H35A 120.5 . .
O15 C37 O31 127.5(12) . .
O15 C37 C38 118.8(12) . .
O31 C37 C38 113.4(12) . .
C43 C38 C39 124.0(13) . .
C43 C38 C37 114.7(13) . .
C39 C38 C37 121.3(13) . .
C38 C39 C40 123.1(17) . .
C38 C39 H39A 118.4 . .
C40 C39 H39A 118.4 . .
C41 C40 C39 111.6(17) . .
C41 C40 H40A 124.2 . .
C39 C40 H40A 124.2 . .
C42 C41 C40 124.5(15) . .
C42 C41 H41A 117.8 . .
C40 C41 H41A 117.8 . .
C41 C42 C43 122.7(15) . .
C41 C42 H42A 118.7 . .
C43 C42 H42A 118.7 . .
C38 C43 C42 114.0(15) . .
C38 C43 H43A 123.0 . .
C42 C43 H43A 123.0 . .
O21 C44 O12 124.7(11) . .
O21 C44 C45 118.7(10) . .
O12 C44 C45 116.6(11) . .
C50 C45 C46 118.1(12) . .
C50 C45 C44 119.6(11) . .
C46 C45 C44 122.3(10) . .
C47 C46 C45 121.6(12) . .
C47 C46 H46A 119.2 . .
C45 C46 H46A 119.2 . .
C46 C47 C48 122.8(14) . .
C46 C47 H47A 118.6 . .
C48 C47 H47A 118.6 . .
C49 C48 C47 114.6(13) . .
C49 C48 H48A 122.7 . .
C47 C48 H48A 122.7 . .
C48 C49 C50 123.8(12) . .
C48 C49 H49A 118.1 . .
C50 C49 H49A 118.1 . .
C45 C50 C49 118.8(13) . .
C45 C50 H50A 120.6 . .
C49 C50 H50A 120.6 . .
O20 C51 O11 121.4(11) . .
O20 C51 C52 120.5(10) . .
O11 C51 C52 117.9(10) . .
C57 C52 C53 119.6(12) . .
C57 C52 C51 120.6(12) . .
C53 C52 C51 119.7(11) . .
C54 C53 C52 118.3(12) . .
C54 C53 H53A 120.9 . .
C52 C53 H53A 120.9 . .
C53 C54 C55 119.6(14) . .
C53 C54 H54A 120.2 . .
C55 C54 H54A 120.2 . .
C54 C55 C56 123.8(14) . .
C54 C55 H55A 118.1 . .
C56 C55 H55A 118.1 . .
C57 C56 C55 117.2(13) . .
C57 C56 H56A 121.4 . .
C55 C56 H56A 121.4 . .
C56 C57 C52 121.4(13) . .
C56 C57 H57A 119.3 . .
C52 C57 H57A 119.3 . .
O14 C58 O7 127.7(11) . .
O14 C58 C59 118.5(12) . .
O7 C58 C59 113.7(12) . .
C64 C59 C60 121.6(12) . .
C64 C59 C58 123.6(13) . .
C60 C59 C58 114.8(13) . .
C61 C60 C59 117.9(15) . .
C61 C60 H60A 121.0 . .
C59 C60 H60A 121.0 . .
C60 C61 C62 121.6(15) . .
C60 C61 H61A 119.2 . .
C62 C61 H61A 119.2 . .
C63 C62 C61 121.2(13) . .
C63 C62 H62A 119.4 . .
C61 C62 H62A 119.4 . .
C62 C63 C64 117.3(14) . .
C62 C63 H63A 121.4 . .
C64 C63 H63A 121.4 . .
C59 C64 C63 120.1(14) . .
C59 C64 H64A 120.0 . .
C63 C64 H64A 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O5 1.866(8) .
Mn1 O32 1.894(6) 2_677
Mn1 O4 1.934(7) .
Mn1 O21 1.947(8) 2_677
Mn1 O20 2.208(8) 2_677
Mn1 O2 2.334(9) .
Mn1 Mn2 2.8961(17) .
Mn2 O32 1.862(8) .
Mn2 O32 1.862(8) 2_677
Mn2 O3 1.872(8) .
Mn2 O3 1.872(8) 2_677
Mn2 O5 1.903(6) .
Mn2 O5 1.903(6) 2_677
Mn2 Mn1 2.8961(17) 2_677
Mn2 Ca1 3.534(3) .
Mn2 Ca1 3.534(3) 2_677
Mn3 O8 2.144(8) .
Mn3 O2 2.199(9) .
Mn3 O6 2.212(9) .
Mn3 O7 2.244(8) .
Mn3 O3 2.292(7) .
Mn3 Ca1 3.634(3) .
Mn4 O8 1.892(7) .
Mn4 O41 1.921(8) .
Mn4 O5 1.922(7) .
Mn4 O19 1.937(7) .
Mn4 O9 2.148(8) .
Mn4 O43 2.304(8) .
Mn4 Mn6 3.016(3) .
Mn4 Mn5 3.067(2) .
Mn4 Mn7 3.199(3) .
Mn4 Ca1 3.796(3) 2_677
Mn5 O43 1.864(7) .
Mn5 O16 1.926(7) .
Mn5 O32 1.936(7) .
Mn5 O11 1.976(7) .
Mn5 O12 2.210(8) .
Mn5 O8 2.275(7) .
Mn5 Mn7 2.822(2) .
Mn5 Mn6 3.007(2) .
Mn5 Ca1 3.505(3) 2_677
Mn6 O14 1.898(8) .
Mn6 O16 1.912(8) .
Mn6 O8 1.912(7) .
Mn6 O15 1.967(8) .
Mn6 O13 2.216(8) .
Mn6 O19 2.237(8) .
Mn6 Mn7 2.990(3) .
Mn7 O43 1.869(7) .
Mn7 O16 1.910(8) .
Mn7 O18 1.915(8) .
Mn7 O31 2.011(8) .
Mn7 O17 2.233(8) .
Mn7 O19 2.244(8) .
Ca1 O10 2.296(8) 2_677
Ca1 O43 2.339(7) 2_677
Ca1 O42 2.346(8) .
Ca1 O1 2.364(9) .
Ca1 O22 2.396(9) 2_677
Ca1 O3 2.459(8) .
Ca1 O32 2.771(8) 2_677
Ca1 C1 3.031(12) .
Ca1 O2 3.039(7) .
Ca1 Mn5 3.505(3) 2_677
O1 C8 1.250(14) .
O2 C1 1.267(15) .
O4 C22 1.265(13) .
O6 C8 1.256(15) .
O7 C58 1.278(14) .
O9 C22 1.245(13) .
O10 C15 1.265(13) .
O10 Ca1 2.296(8) 2_677
O11 C51 1.307(12) .
O12 C44 1.300(12) .
O14 C58 1.209(14) .
O15 C37 1.242(14) .
O18 C29 1.276(14) .
O19 C36 1.482(13) .
O20 C51 1.259(13) .
O20 Mn1 2.208(8) 2_677
O21 C44 1.276(13) .
O21 Mn1 1.947(8) 2_677
O22 C29 1.269(13) .
O22 Ca1 2.396(9) 2_677
O31 C37 1.312(14) .
O32 Mn1 1.894(6) 2_677
O32 Ca1 2.771(8) 2_677
O41 C15 1.296(13) .
O42 C1 1.271(14) .
O43 Ca1 2.339(7) 2_677
C1 C2 1.538(17) .
C2 C7 1.339(18) .
C2 C3 1.407(17) .
C3 C4 1.361(17) .
C3 H3A 0.9500 .
C4 C5 1.32(2) .
C4 H4A 0.9500 .
C5 C6 1.35(2) .
C5 H5A 0.9500 .
C6 C7 1.482(19) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.519(17) .
C9 C14 1.348(18) .
C9 C10 1.394(19) .
C10 C11 1.401(17) .
C10 H10A 0.9500 .
C11 C12 1.383(19) .
C11 H11A 0.9500 .
C12 C13 1.39(2) .
C12 H12A 0.9500 .
C13 C14 1.372(17) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C16 1.490(16) .
C16 C21 1.399(17) .
C16 C17 1.401(16) .
C17 C18 1.382(16) .
C17 H17A 0.9500 .
C18 C19 1.36(2) .
C18 H18A 0.9500 .
C19 C20 1.37(2) .
C19 H19A 0.9500 .
C20 C21 1.357(17) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.519(15) .
C23 C24 1.373(16) .
C23 C28 1.390(15) .
C24 C25 1.412(17) .
C24 H24A 0.9500 .
C25 C26 1.371(19) .
C25 H25A 0.9500 .
C26 C27 1.346(19) .
C26 H26A 0.9500 .
C27 C28 1.380(16) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C30 1.508(17) .
C30 C31 1.311(17) .
C30 C35 1.407(17) .
C31 C32 1.387(18) .
C31 H31A 0.9500 .
C32 C33 1.38(2) .
C32 H32A 0.9500 .
C33 C34 1.33(2) .
C33 H33A 0.9500 .
C34 C35 1.384(18) .
C34 H34A 0.9500 .
C35 H35A 0.9500 .
C37 C38 1.539(17) .
C38 C43 1.364(17) .
C38 C39 1.385(18) .
C39 C40 1.43(2) .
C39 H39A 0.9500 .
C40 C41 1.42(2) .
C40 H40A 0.9500 .
C41 C42 1.35(2) .
C41 H41A 0.9500 .
C42 C43 1.428(18) .
C42 H42A 0.9500 .
C43 H43A 0.9500 .
C44 C45 1.436(16) .
C45 C50 1.404(15) .
C45 C46 1.408(16) .
C46 C47 1.343(17) .
C46 H46A 0.9500 .
C47 C48 1.435(18) .
C47 H47A 0.9500 .
C48 C49 1.391(18) .
C48 H48A 0.9500 .
C49 C50 1.410(17) .
C49 H49A 0.9500 .
C50 H50A 0.9500 .
C51 C52 1.468(15) .
C52 C57 1.386(15) .
C52 C53 1.440(16) .
C53 C54 1.361(16) .
C53 H53A 0.9500 .
C54 C55 1.366(17) .
C54 H54A 0.9500 .
C55 C56 1.384(18) .
C55 H55A 0.9500 .
C56 C57 1.365(16) .
C56 H56A 0.9500 .
C57 H57A 0.9500 .
C58 C59 1.551(16) .
C59 C64 1.344(17) .
C59 C60 1.416(18) .
C60 C61 1.362(17) .
C60 H60A 0.9500 .
C61 C62 1.385(19) .
C61 H61A 0.9500 .
C62 C63 1.375(19) .
C62 H62A 0.9500 .
C63 C64 1.449(17) .
C63 H63A 0.9500 .
C64 H64A 0.9500 .
