# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 
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data_ComplexC
_database_code_depnum_ccdc_archive 'CCDC 1039344'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;
_audit_creation_date             2014-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C55 H99 Ca2 Mn6 O31, C45 H69 Mn3 N3 O13, 3(C2 H3 N)'
_chemical_formula_sum            'C106 H177 Ca2 Mn9 N6 O44'
_chemical_formula_weight         2814.14
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   24.4452(4)
_cell_length_b                   24.4452(4)
_cell_length_c                   24.4452(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14607.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12858
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4578
_cell_measurement_theta_min      1.6661
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.1079
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18874
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.457
_diffrn_reflns_theta_min         1.443
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             5963
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0146
_diffrn_orient_matrix_UB_12      0.0240
_diffrn_orient_matrix_UB_13      -0.0297
_diffrn_orient_matrix_UB_21      -0.0287
_diffrn_orient_matrix_UB_22      -0.0279
_diffrn_orient_matrix_UB_23      -0.0084
_diffrn_orient_matrix_UB_31      -0.0252
_diffrn_orient_matrix_UB_32      0.0178
_diffrn_orient_matrix_UB_33      0.0268
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.875
_reflns_number_gt                8138
_reflns_number_total             10502
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2013)'
_computing_structure_solution    
;
'XS (Sheldrick, 2013)'
;
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.208
_refine_ls_abs_structure_details 
;
 Flack x determined using 2340 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.038(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         10502
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      1.130
_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)+(0.1049P)²+15.7895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2094
_refine_ls_wR_factor_ref         0.2423
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O11B-C19 = O11-C19
 1.25 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O10B \\sim O10: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(O10) \\sim Ueq, Uanis(O10B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O11B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(O11)
\\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O10(0.33333) O10B(0.33333) O11(0.33333) O11B(0.33333)
5.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
5.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.69014(7) 0.25399(6) 0.41720(6) 0.0321(4) Uani 1 1 d . . . . .
Mn2 Mn 0.60525(7) 0.27164(7) 0.34988(7) 0.0330(4) Uani 1 1 d . . . . .
Mn3 Mn 0.57554(7) 0.35566(7) 0.81633(7) 0.0361(4) Uani 1 1 d . . . . .
Ca1 Ca 0.71747(10) 0.21747(10) 0.28253(10) 0.0349(8) Uani 1 3 d S T P . .
Ca2 Ca 0.63520(9) 0.13520(9) 0.36480(9) 0.0336(8) Uani 1 3 d S T P . .
O1 O 0.5907(4) 0.3203(3) 0.2878(4) 0.048(2) Uani 1 1 d . . . . .
O2 O 0.5910(3) 0.3338(3) 0.3983(3) 0.0421(19) Uani 1 1 d . . . . .
O3 O 0.6612(3) 0.3195(3) 0.4556(3) 0.044(2) Uani 1 1 d . . . . .
O4 O 0.5258(3) 0.2547(4) 0.3528(3) 0.046(2) Uani 1 1 d . . . . .
O5 O 0.6199(3) 0.2296(3) 0.4093(3) 0.0385(17) Uani 1 1 d . . . . .
O6 O 0.6779(3) 0.2884(3) 0.3520(3) 0.0317(15) Uani 1 1 d . . . . .
O7 O 0.7649(3) 0.2835(3) 0.4248(3) 0.0446(19) Uani 1 1 d . . . . .
O8 O 0.7132(3) 0.1945(3) 0.3795(3) 0.0304(15) Uani 1 1 d . . . . .
O9 O 0.6993(3) 0.2185(3) 0.4900(3) 0.0406(18) Uani 1 1 d . . . . .
O10 O 0.7634(18) 0.2268(17) 0.1969(16) 0.079(11) Uani 0.3333 1 d . U . A -1
O10B O 0.7815(14) 0.2868(14) 0.2751(13) 0.058(8) Uani 0.3333 1 d . U . A -1
O11 O 0.6077(14) 0.0490(13) 0.4018(16) 0.065(9) Uani 0.3333 1 d D U . B -1
O11B O 0.5540(14) 0.1177(10) 0.4172(18) 0.068(10) Uani 0.3333 1 d D U . B -1
O12 O 0.5968(4) 0.2815(3) 0.7966(3) 0.046(2) Uani 1 1 d . . . . .
O13 O 0.5210(3) 0.3260(4) 0.8779(3) 0.0421(19) Uani 1 1 d . . . . .
O14 O 0.6343(3) 0.3657(3) 0.8657(3) 0.040(3) Uani 1 3 d S T P . .
O15 O 0.5459(4) 0.4286(3) 0.8245(4) 0.048(2) Uani 1 1 d . . . . .
O16 O 0.6216(3) 0.3825(3) 0.7451(3) 0.0428(19) Uani 1 1 d . . . . .
N1 N 0.5094(4) 0.3439(4) 0.7631(4) 0.043(2) Uani 1 1 d . . . . .
C1 C 0.5766(5) 0.3111(5) 0.2391(5) 0.040(3) Uani 1 1 d . . . . .
C2 C 0.5632(7) 0.3599(5) 0.2048(6) 0.061(4) Uani 1 1 d . . . . .
C3 C 0.6192(11) 0.3858(9) 0.1873(9) 0.124(9) Uani 1 1 d . U . . .
H3A H 0.6441 0.3865 0.2187 0.187 Uiso 1 1 calc GR . . . .
H3B H 0.6132 0.4232 0.1743 0.187 Uiso 1 1 calc GR . . . .
H3C H 0.6355 0.3639 0.1579 0.187 Uiso 1 1 calc GR . . . .
C4 C 0.5307(11) 0.3464(9) 0.1554(9) 0.123(8) Uani 1 1 d . U . . .
H4A H 0.5501 0.3187 0.1338 0.185 Uiso 1 1 calc GR . . . .
H4B H 0.5257 0.3794 0.1333 0.185 Uiso 1 1 calc GR . . . .
H4C H 0.4950 0.3321 0.1665 0.185 Uiso 1 1 calc GR . . . .
C5 C 0.5345(8) 0.4036(6) 0.2401(7) 0.082(5) Uani 1 1 d . U . . .
H5A H 0.5104 0.3857 0.2666 0.123 Uiso 1 1 calc GR . . . .
H5B H 0.5129 0.4277 0.2165 0.123 Uiso 1 1 calc GR . . . .
H5C H 0.5621 0.4253 0.2596 0.123 Uiso 1 1 calc GR . . . .
C6 C 0.6200(5) 0.3454(5) 0.4406(5) 0.041(3) Uani 1 1 d . . . . .
C7 C 0.6018(6) 0.3947(6) 0.4760(6) 0.056(4) Uani 1 1 d . . . . .
C8 C 0.5662(8) 0.4313(7) 0.4420(7) 0.089(6) Uani 1 1 d . U . . .
H8A H 0.5860 0.4424 0.4089 0.134 Uiso 1 1 calc GR . . . .
H8B H 0.5564 0.4639 0.4632 0.134 Uiso 1 1 calc GR . . . .
H8C H 0.5329 0.4116 0.4316 0.134 Uiso 1 1 calc GR . . . .
C9 C 0.5722(7) 0.3708(7) 0.5234(7) 0.077(5) Uani 1 1 d . U . . .
H9A H 0.5378 0.3544 0.5109 0.115 Uiso 1 1 calc GR . . . .
H9B H 0.5643 0.3996 0.5501 0.115 Uiso 1 1 calc GR . . . .
H9C H 0.5949 0.3426 0.5406 0.115 Uiso 1 1 calc GR . . . .
C10 C 0.6528(7) 0.4245(6) 0.4941(8) 0.079(5) Uani 1 1 d . U . . .
H10A H 0.6797 0.3980 0.5076 0.118 Uiso 1 1 calc GR . . . .
H10B H 0.6436 0.4502 0.5234 0.118 Uiso 1 1 calc GR . . . .
H10C H 0.6683 0.4446 0.4631 0.118 Uiso 1 1 calc GR . . . .
C11 C 0.7285(5) 0.1775(5) 0.5051(4) 0.038(2) Uani 1 1 d . . . . .
C12 C 0.7281(6) 0.1649(6) 0.5664(5) 0.057(4) Uani 1 1 d . . . . .
C13 C 0.6805(11) 0.1249(11) 0.5752(10) 0.132(9) Uani 1 1 d . U . . .
H13A H 0.6473 0.1397 0.5583 0.198 Uiso 1 1 calc GR . . . .
H13B H 0.6743 0.1198 0.6145 0.198 Uiso 1 1 calc GR . . . .
H13C H 0.6894 0.0896 0.5583 0.198 Uiso 1 1 calc GR . . . .
C14 C 0.7835(8) 0.1338(9) 0.5780(7) 0.094(6) Uani 1 1 d . U . . .
H14A H 0.7824 0.0977 0.5606 0.141 Uiso 1 1 calc GR . . . .
H14B H 0.7883 0.1293 0.6175 0.141 Uiso 1 1 calc GR . . . .
H14C H 0.8141 0.1549 0.5631 0.141 Uiso 1 1 calc GR . . . .
C15 C 0.7234(13) 0.2148(11) 0.5991(8) 0.140(10) Uani 1 1 d . U . . .
H15A H 0.7513 0.2411 0.5875 0.210 Uiso 1 1 calc GR . . . .
H15B H 0.7287 0.2059 0.6379 0.210 Uiso 1 1 calc GR . . . .
H15C H 0.6870 0.2307 0.5939 0.210 Uiso 1 1 calc GR . . . .
C16 C 0.7790(7) 0.2790(7) 0.2210(7) 0.074(8) Uani 1 3 d S T P A .
C17 C 0.8147(8) 0.3147(8) 0.1853(8) 0.090(8) Uani 1 3 d S TU P . .
C18 C 0.8076(12) 0.3008(13) 0.1228(11) 0.150(10) Uani 1 1 d . U . . .
H18A H 0.8232 0.2647 0.1152 0.225 Uiso 1 1 calc GR . . . .
H18B H 0.8266 0.3284 0.1007 0.225 Uiso 1 1 calc GR . . . .
H18C H 0.7686 0.3008 0.1134 0.225 Uiso 1 1 calc GR . . . .
C19 C 0.5710(6) 0.0710(6) 0.4290(6) 0.076(8) Uani 1 3 d DS T P B .
C20 C 0.5331(8) 0.0331(8) 0.4669(8) 0.105(13) Uani 1 3 d S T P . .
C21 C 0.5654(10) 0.0216(11) 0.5163(9) 0.128(10) Uani 1 1 d . . . . .
H21A H 0.6041 0.0182 0.5065 0.193 Uiso 1 1 calc GR . . . .
H21B H 0.5528 -0.0127 0.5328 0.193 Uiso 1 1 calc GR . . . .
H21C H 0.5608 0.0516 0.5425 0.193 Uiso 1 1 calc GR . . . .
C24 C 0.6729(5) 0.3901(5) 0.7414(5) 0.044(3) Uani 1 1 d . . . . .
C25 C 0.7000(6) 0.3844(7) 0.6876(6) 0.062(4) Uani 1 1 d . . . . .
C26 C 0.6670(8) 0.3537(9) 0.6448(7) 0.094(6) Uani 1 1 d . U . . .
H26A H 0.6572 0.3175 0.6590 0.141 Uiso 1 1 calc GR . . . .
H26B H 0.6888 0.3496 0.6115 0.141 Uiso 1 1 calc GR . . . .
H26C H 0.6336 0.3742 0.6365 0.141 Uiso 1 1 calc GR . . . .
C27 C 0.7180(12) 0.4402(10) 0.6680(8) 0.130(9) Uani 1 1 d . U . . .
H27A H 0.6867 0.4595 0.6519 0.196 Uiso 1 1 calc GR . . . .
H27B H 0.7467 0.4361 0.6404 0.196 Uiso 1 1 calc GR . . . .
H27C H 0.7322 0.4613 0.6990 0.196 Uiso 1 1 calc GR . . . .
C28 C 0.7528(9) 0.3529(12) 0.6904(9) 0.128(9) Uani 1 1 d . U . . .
H28A H 0.7774 0.3704 0.7168 0.192 Uiso 1 1 calc GR . . . .
H28B H 0.7701 0.3525 0.6543 0.192 Uiso 1 1 calc GR . . . .
H28C H 0.7453 0.3152 0.7020 0.192 Uiso 1 1 calc GR . . . .
C29 C 0.5713(6) 0.4738(4) 0.8212(5) 0.042(3) Uani 1 1 d . . . . .
C30 C 0.5365(6) 0.5241(6) 0.8056(8) 0.066(4) Uani 1 1 d . U . . .
C31 C 0.4769(6) 0.5122(8) 0.8091(10) 0.092(6) Uani 1 1 d . U . . .
H31A H 0.4676 0.4831 0.7832 0.138 Uiso 1 1 calc GR . . . .
H31B H 0.4562 0.5453 0.8000 0.138 Uiso 1 1 calc GR . . . .
H31C H 0.4678 0.5005 0.8463 0.138 Uiso 1 1 calc GR . . . .
C32 C 0.5494(13) 0.5351(13) 0.7468(13) 0.178(13) Uani 1 1 d . U . . .
H32A H 0.5841 0.5551 0.7443 0.267 Uiso 1 1 calc GR . . . .
H32B H 0.5201 0.5571 0.7306 0.267 Uiso 1 1 calc GR . . . .
H32C H 0.5526 0.5004 0.7271 0.267 Uiso 1 1 calc GR . . . .
C33 C 0.5539(14) 0.5717(13) 0.8347(16) 0.190(14) Uani 1 1 d . U . . .
H33A H 0.5663 0.5612 0.8714 0.284 Uiso 1 1 calc GR . . . .
H33B H 0.5233 0.5974 0.8379 0.284 Uiso 1 1 calc GR . . . .
H33C H 0.5841 0.5892 0.8149 0.284 Uiso 1 1 calc GR . . . .
C34 C 0.5169(6) 0.3195(6) 0.7144(6) 0.058(4) Uani 1 1 d . . . . .
H34 H 0.5525 0.3082 0.7038 0.069 Uiso 1 1 calc R . . . .
C35 C 0.4743(6) 0.3109(7) 0.6804(7) 0.067(4) Uani 1 1 d . . . . .
H35 H 0.4805 0.2926 0.6467 0.080 Uiso 1 1 calc R . . . .
C36 C 0.4233(7) 0.3275(6) 0.6926(6) 0.068(4) Uani 1 1 d . . . . .
H36 H 0.3942 0.3221 0.6674 0.082 Uiso 1 1 calc R . . . .
C37 C 0.4139(5) 0.3529(6) 0.7433(6) 0.059(4) Uani 1 1 d . . . . .
H37 H 0.3784 0.3646 0.7540 0.071 Uiso 1 1 calc R . . . .
C38 C 0.4594(5) 0.3601(6) 0.7769(6) 0.050(3) Uani 1 1 d . . . . .
H38 H 0.4544 0.3774 0.8113 0.060 Uiso 1 1 calc R . . . .
C1A C 0.5602(8) 0.2166(8) 0.5153(7) 0.083(5) Uani 1 1 d . . . . .
H1AA H 0.5429 0.1868 0.4948 0.125 Uiso 1 1 calc GR . . . .
H1AB H 0.5994 0.2175 0.5069 0.125 Uiso 1 1 calc GR . . . .
H1AC H 0.5435 0.2515 0.5049 0.125 Uiso 1 1 calc GR . . . .
C1B C 0.5525(9) 0.2076(13) 0.5739(9) 0.120(10) Uani 1 1 d . . . . .
N1C N 0.5437(12) 0.2063(17) 0.6144(13) 0.224(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mn2 2.683(2) . ?
Mn1 Ca1 3.476(3) . ?
Mn1 Ca2 3.446(2) . ?
Mn1 O3 1.988(8) . ?
Mn1 O5 1.827(8) . ?
Mn1 O6 1.827(7) . ?
Mn1 O7 1.973(8) . ?
Mn1 O8 1.812(7) . ?
Mn1 O9 1.992(8) . ?
Mn2 Ca1 3.462(3) . ?
Mn2 Ca2 3.434(2) . ?
Mn2 O1 1.962(9) . ?
Mn2 O2 1.956(8) . ?
Mn2 O4 1.986(8) . ?
Mn2 O5 1.816(8) . ?
Mn2 O6 1.823(7) . ?
Mn2 O8 1.831(7) 8_645 ?
Mn3 O12 1.946(8) . ?
Mn3 O13 2.139(8) . ?
Mn3 O14 1.8922(16) . ?
Mn3 O15 1.936(8) . ?
Mn3 O16 2.175(8) . ?
Mn3 N1 2.096(10) . ?
Ca1 Mn2 3.462(3) 8_645 ?
Ca1 Mn2 3.462(3) 11_556 ?
Ca1 O6 2.615(7) 8_645 ?
Ca1 O6 2.615(7) 11_556 ?
Ca1 O6 2.614(7) . ?
Ca1 O8 2.439(7) . ?
Ca1 O8 2.439(7) 11_556 ?
Ca1 O8 2.439(7) 8_645 ?
Ca1 O10 2.39(4) . ?
Ca1 O10B 2.32(3) . ?
Ca1 C16 2.60(3) . ?
Ca2 Mn2 3.434(2) 11_556 ?
Ca2 Mn2 3.434(2) 8_645 ?
Ca2 O5 2.579(8) . ?
Ca2 O5 2.579(8) 8_645 ?
Ca2 O5 2.579(8) 11_556 ?
Ca2 O8 2.422(7) 8_645 ?
Ca2 O8 2.422(7) . ?
Ca2 O8 2.422(7) 11_556 ?
Ca2 O11 2.39(3) . ?
Ca2 O11B 2.40(3) . ?
Ca2 C19 2.72(3) . ?
O1 C1 1.259(14) . ?
O2 C6 1.286(14) . ?
O3 C6 1.246(13) . ?
O4 C11 1.238(13) 8_645 ?
O7 C1 1.259(13) 11_556 ?
O8 Mn2 1.831(7) 11_556 ?
O9 C11 1.285(14) . ?
O10 C16 1.46(4) . ?
O10B C16 1.34(3) . ?
O11 C19 1.240(13) . ?
O11B C19 1.249(13) . ?
O12 C24 1.272(14) 10_646 ?
O13 C29 1.252(15) 10_646 ?
O14 Mn3 1.8923(16) 10_646 ?
O14 Mn3 1.8923(16) 7_665 ?
O15 C29 1.268(14) . ?
O16 C24 1.270(14) . ?
N1 C34 1.345(17) . ?
N1 C38 1.326(16) . ?
C1 O7 1.259(13) 8_645 ?
C1 C2 1.493(17) . ?
C2 C3 1.57(3) . ?
C2 C4 1.48(2) . ?
C2 C5 1.54(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.547(17) . ?
C7 C8 1.50(2) . ?
C7 C9 1.49(2) . ?
C7 C10 1.51(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O4 1.238(13) 11_556 ?
C11 C12 1.532(17) . ?
C12 C13 1.54(3) . ?
C12 C14 1.58(2) . ?
C12 C15 1.46(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.51(4) . ?
C17 C18 1.58(3) . ?
C17 C18 1.58(3) 8_645 ?
C17 C18 1.58(3) 11_556 ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.60(4) . ?
C20 C21 1.47(2) . ?
C20 C21 1.47(2) 8_645 ?
C20 C21 1.47(2) 11_556 ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 O12 1.272(14) 7_665 ?
C24 C25 1.480(19) . ?
C25 C26 1.52(2) . ?
C25 C27 1.51(3) . ?
C25 C28 1.51(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O13 1.252(15) 7_665 ?
C29 C30 1.54(2) . ?
C30 C31 1.49(2) . ?
C30 C32 1.50(3) . ?
C30 C33 1.43(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.348(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.34(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.41(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(17) . ?
C38 H38 0.9500 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.46(3) . ?
C1B N1C 1.01(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
Mn2 Mn1 Ca1 66.98(5) . . ?
Mn2 Mn1 Ca2 66.80(5) . . ?
Ca2 Mn1 Ca1 60.42(8) . . ?
O3 Mn1 Mn2 83.4(2) . . ?
O3 Mn1 Ca1 136.3(2) . . ?
O3 Mn1 Ca2 135.8(3) . . ?
O3 Mn1 O9 88.2(3) . . ?
O5 Mn1 Mn2 42.4(2) . . ?
O5 Mn1 Ca1 89.8(2) . . ?
O5 Mn1 Ca2 47.2(2) . . ?
O5 Mn1 O3 88.8(3) . . ?
O5 Mn1 O7 177.5(4) . . ?
O5 Mn1 O9 93.3(3) . . ?
O6 Mn1 Mn2 42.6(2) . . ?
O6 Mn1 Ca1 47.5(2) . . ?
O6 Mn1 Ca2 90.0(2) . . ?
O6 Mn1 O3 89.0(3) . . ?
O6 Mn1 O5 84.5(3) . . ?
O6 Mn1 O7 93.8(3) . . ?
O6 Mn1 O9 176.4(3) . . ?
O7 Mn1 Mn2 135.6(3) . . ?
O7 Mn1 Ca1 90.3(2) . . ?
O7 Mn1 Ca2 134.7(2) . . ?
O7 Mn1 O3 89.5(3) . . ?
O7 Mn1 O9 88.3(3) . . ?
O8 Mn1 Mn2 93.3(2) . . ?
O8 Mn1 Ca1 41.6(2) . . ?
O8 Mn1 Ca2 41.9(2) . . ?
O8 Mn1 O3 176.7(3) . . ?
O8 Mn1 O5 88.7(3) . . ?
O8 Mn1 O6 88.8(3) . . ?
O8 Mn1 O7 93.0(3) . . ?
O8 Mn1 O9 94.0(3) . . ?
O9 Mn1 Mn2 134.8(2) . . ?
O9 Mn1 Ca1 135.5(2) . . ?
O9 Mn1 Ca2 90.5(2) . . ?
Mn1 Mn2 Ca1 67.51(5) . . ?
Mn1 Mn2 Ca2 67.28(5) . . ?
Ca2 Mn2 Ca1 60.67(8) . . ?
O1 Mn2 Mn1 135.4(3) . . ?
O1 Mn2 Ca1 90.4(3) . . ?
O1 Mn2 Ca2 135.2(2) . . ?
O1 Mn2 O4 88.7(4) . . ?
O2 Mn2 Mn1 83.8(2) . . ?
O2 Mn2 Ca1 136.5(3) . . ?
O2 Mn2 Ca2 136.7(3) . . ?
O2 Mn2 O1 88.0(3) . . ?
O2 Mn2 O4 88.0(3) . . ?
O4 Mn2 Mn1 134.4(3) . . ?
O4 Mn2 Ca1 135.4(2) . . ?
O4 Mn2 Ca2 90.1(3) . . ?
O5 Mn2 Mn1 42.7(3) . . ?
O5 Mn2 Ca1 90.4(2) . . ?
O5 Mn2 Ca2 47.4(2) . . ?
O5 Mn2 O1 177.1(4) . . ?
O5 Mn2 O2 89.5(3) . . ?
O5 Mn2 O4 92.6(4) . . ?
O5 Mn2 O6 84.9(3) . . ?
O5 Mn2 O8 89.6(3) . 8_645 ?
O6 Mn2 Mn1 42.7(2) . . ?
O6 Mn2 Ca1 47.8(2) . . ?
O6 Mn2 Ca2 90.5(2) . . ?
O6 Mn2 O1 93.6(4) . . ?
O6 Mn2 O2 88.9(3) . . ?
O6 Mn2 O4 176.1(3) . . ?
O6 Mn2 O8 89.7(3) . 8_645 ?
O8 Mn2 Mn1 94.6(2) 8_645 . ?
O8 Mn2 Ca1 42.2(2) 8_645 . ?
O8 Mn2 Ca2 42.4(2) 8_645 . ?
O8 Mn2 O1 93.0(3) 8_645 . ?
O8 Mn2 O2 178.4(3) 8_645 . ?
O8 Mn2 O4 93.3(3) 8_645 . ?
O12 Mn3 O13 91.4(4) . . ?
O12 Mn3 O16 86.8(3) . . ?
O12 Mn3 N1 85.7(4) . . ?
O13 Mn3 O16 171.5(3) . . ?
O14 Mn3 O12 94.4(5) . . ?
O14 Mn3 O13 93.9(3) . . ?
O14 Mn3 O15 95.6(4) . . ?
O14 Mn3 O16 94.5(3) . . ?
O14 Mn3 N1 178.7(4) . . ?
O15 Mn3 O12 169.7(4) . . ?
O15 Mn3 O13 90.4(4) . . ?
O15 Mn3 O16 89.9(4) . . ?
O15 Mn3 N1 84.3(4) . . ?
N1 Mn3 O13 84.8(4) . . ?
N1 Mn3 O16 86.8(3) . . ?
Mn2 Ca1 Mn2 96.21(9) . 11_556 ?
Mn2 Ca1 Mn2 96.21(9) . 8_645 ?
Mn2 Ca1 Mn2 96.21(9) 8_645 11_556 ?
O6 Ca1 Mn2 86.69(16) 8_645 . ?
O6 Ca1 Mn2 31.10(16) 11_556 11_556 ?
O6 Ca1 Mn2 31.11(16) . . ?
O6 Ca1 Mn2 86.69(16) 11_556 8_645 ?
O6 Ca1 Mn2 126.75(19) 8_645 11_556 ?
O6 Ca1 Mn2 31.10(16) 8_645 8_645 ?
O6 Ca1 Mn2 126.75(19) . 8_645 ?
O6 Ca1 Mn2 126.75(19) 11_556 . ?
O6 Ca1 Mn2 86.69(16) . 11_556 ?
O6 Ca1 O6 115.88(12) 8_645 11_556 ?
O6 Ca1 O6 115.88(12) . 11_556 ?
O6 Ca1 O6 115.88(12) . 8_645 ?
O8 Ca1 Mn2 30.29(16) . 11_556 ?
O8 Ca1 Mn2 30.29(16) 11_556 8_645 ?
O8 Ca1 Mn2 99.7(2) 8_645 11_556 ?
O8 Ca1 Mn2 65.93(17) 11_556 11_556 ?
O8 Ca1 Mn2 65.94(17) . . ?
O8 Ca1 Mn2 99.7(2) . 8_645 ?
O8 Ca1 Mn2 99.7(2) 11_556 . ?
O8 Ca1 Mn2 30.29(16) 8_645 . ?
O8 Ca1 Mn2 65.93(17) 8_645 8_645 ?
O8 Ca1 O6 61.2(2) . 11_556 ?
O8 Ca1 O6 60.4(2) . . ?
O8 Ca1 O6 61.2(2) 11_556 8_645 ?
O8 Ca1 O6 60.4(2) 11_556 11_556 ?
O8 Ca1 O6 122.1(3) 11_556 . ?
O8 Ca1 O6 122.1(3) 8_645 11_556 ?
O8 Ca1 O6 60.4(2) 8_645 8_645 ?
O8 Ca1 O6 122.1(3) . 8_645 ?
O8 Ca1 O6 61.2(2) 8_645 . ?
O8 Ca1 O8 74.0(3) . 11_556 ?
O8 Ca1 O8 74.0(3) . 8_645 ?
O8 Ca1 O8 74.0(3) 11_556 8_645 ?
O8 Ca1 C16 135.97(18) 8_645 . ?
O8 Ca1 C16 135.97(18) . . ?
O8 Ca1 C16 135.97(18) 11_556 . ?
O10 Ca1 Mn2 87.9(9) . 8_645 ?
O10 Ca1 Mn2 124.1(11) . 11_556 ?
O10 Ca1 Mn2 138.9(11) . . ?
O10 Ca1 O6 76.0(10) . 8_645 ?
O10 Ca1 O6 94.3(11) . 11_556 ?
O10 Ca1 O6 132.9(10) . . ?
O10 Ca1 O8 153.5(11) . . ?
O10 Ca1 O8 131.6(11) . 8_645 ?
O10 Ca1 O8 103.8(10) . 11_556 ?
O10 Ca1 C16 33.6(9) . . ?
O10B Ca1 Mn2 107.0(9) . . ?
O10B Ca1 Mn2 98.7(9) . 11_556 ?
O10B Ca1 Mn2 150.7(8) . 8_645 ?
O10B Ca1 O6 131.2(9) . 8_645 ?
O10B Ca1 O6 93.2(10) . 11_556 ?
O10B Ca1 O6 79.3(9) . . ?
O10B Ca1 O8 150.6(10) . 11_556 ?
O10B Ca1 O8 105.9(8) . . ?
O10B Ca1 O8 135.0(10) . 8_645 ?
O10B Ca1 O10 62.8(10) . . ?
O10B Ca1 C16 30.9(8) . . ?
C16 Ca1 Mn2 120.74(6) . 11_556 ?
C16 Ca1 Mn2 120.74(6) . . ?
C16 Ca1 Mn2 120.74(6) . 8_645 ?
C16 Ca1 O6 101.88(18) . . ?
C16 Ca1 O6 101.88(18) . 8_645 ?
C16 Ca1 O6 101.88(18) . 11_556 ?
Mn2 Ca2 Mn2 97.27(8) 11_556 8_645 ?
Mn2 Ca2 Mn2 97.27(8) 11_556 . ?
Mn2 Ca2 Mn2 97.27(8) 8_645 . ?
O5 Ca2 Mn2 128.0(2) 8_645 11_556 ?
O5 Ca2 Mn2 128.0(2) 11_556 . ?
O5 Ca2 Mn2 31.22(17) . . ?
O5 Ca2 Mn2 31.22(17) 11_556 11_556 ?
O5 Ca2 Mn2 31.22(17) 8_645 8_645 ?
O5 Ca2 Mn2 87.46(18) 8_645 . ?
O5 Ca2 Mn2 87.46(18) 11_556 8_645 ?
O5 Ca2 Mn2 128.0(2) . 8_645 ?
O5 Ca2 Mn2 87.46(18) . 11_556 ?
O5 Ca2 O5 116.50(12) 8_645 11_556 ?
O5 Ca2 O5 116.50(12) . 11_556 ?
O5 Ca2 O5 116.50(12) . 8_645 ?
O5 Ca2 C19 100.91(19) 11_556 . ?
O5 Ca2 C19 100.91(19) 8_645 . ?
O5 Ca2 C19 100.92(19) . . ?
O8 Ca2 Mn2 66.60(17) 8_645 8_645 ?
O8 Ca2 Mn2 30.68(16) 8_645 . ?
O8 Ca2 Mn2 66.60(17) . . ?
O8 Ca2 Mn2 100.9(2) . 8_645 ?
O8 Ca2 Mn2 66.60(17) 11_556 11_556 ?
O8 Ca2 Mn2 100.9(2) 11_556 . ?
O8 Ca2 Mn2 100.9(2) 8_645 11_556 ?
O8 Ca2 Mn2 30.68(16) 11_556 8_645 ?
O8 Ca2 Mn2 30.68(16) . 11_556 ?
O8 Ca2 O5 123.5(3) . 8_645 ?
O8 Ca2 O5 61.7(2) 8_645 . ?
O8 Ca2 O5 61.7(2) . 11_556 ?
O8 Ca2 O5 61.1(2) 11_556 11_556 ?
O8 Ca2 O5 61.1(2) . . ?
O8 Ca2 O5 61.7(2) 11_556 8_645 ?
O8 Ca2 O5 123.5(3) 8_645 11_556 ?
O8 Ca2 O5 123.5(3) 11_556 . ?
O8 Ca2 O5 61.1(2) 8_645 8_645 ?
O8 Ca2 O8 74.6(3) 8_645 . ?
O8 Ca2 O8 74.6(3) 11_556 . ?
O8 Ca2 O8 74.6(3) 11_556 8_645 ?
O8 Ca2 C19 135.57(17) 11_556 . ?
O8 Ca2 C19 135.57(17) 8_645 . ?
O8 Ca2 C19 135.57(17) . . ?
O11 Ca2 Mn2 102.1(9) . 8_645 ?
O11 Ca2 Mn2 106.6(10) . 11_556 ?
O11 Ca2 Mn2 146.8(4) . . ?
O11 Ca2 O5 79.9(8) . 11_556 ?
O11 Ca2 O5 126.0(6) . . ?
O11 Ca2 O5 95.3(11) . 8_645 ?
O11 Ca2 O8 109.6(5) . 11_556 ?
O11 Ca2 O8 151.6(11) . 8_645 ?
O11 Ca2 O8 133.8(11) . . ?
O11 Ca2 O11B 53.7(7) . . ?
O11 Ca2 C19 27.1(4) . . ?
O11B Ca2 Mn2 135.1(11) . 11_556 ?
O11B Ca2 Mn2 124.6(12) . 8_645 ?
O11B Ca2 Mn2 93.1(4) . . ?
O11B Ca2 O5 95.9(11) . 8_645 ?
O11B Ca2 O5 79.3(8) . . ?
O11B Ca2 O5 126.0(7) . 11_556 ?
O11B Ca2 O8 109.7(5) . 8_645 ?
O11B Ca2 O8 152.6(11) . 11_556 ?
O11B Ca2 O8 132.7(11) . . ?
O11B Ca2 C19 27.3(4) . . ?
C19 Ca2 Mn2 119.93(6) . 11_556 ?
C19 Ca2 Mn2 119.93(6) . . ?
C19 Ca2 Mn2 119.93(6) . 8_645 ?
C1 O1 Mn2 132.3(8) . . ?
C6 O2 Mn2 124.1(7) . . ?
C6 O3 Mn1 123.9(7) . . ?
C11 O4 Mn2 133.0(8) 8_645 . ?
Mn1 O5 Ca2 101.5(3) . . ?
Mn2 O5 Mn1 94.9(4) . . ?
Mn2 O5 Ca2 101.4(3) . . ?
Mn1 O6 Ca1 101.5(3) . . ?
Mn2 O6 Mn1 94.7(3) . . ?
Mn2 O6 Ca1 101.1(3) . . ?
C1 O7 Mn1 132.0(8) 11_556 . ?
Mn1 O8 Mn2 127.9(4) . 11_556 ?
Mn1 O8 Ca1 108.8(3) . . ?
Mn1 O8 Ca2 108.1(3) . . ?
Mn2 O8 Ca1 107.5(3) 11_556 . ?
Mn2 O8 Ca2 106.9(3) 11_556 . ?
Ca2 O8 Ca1 91.5(2) . . ?
C11 O9 Mn1 131.1(7) . . ?
C16 O10 Ca1 81(2) . . ?
C16 O10B Ca1 86.6(19) . . ?
C19 O11 Ca2 92(2) . . ?
C19 O11B Ca2 91(2) . . ?
C24 O12 Mn3 129.7(8) 10_646 . ?
C29 O13 Mn3 131.6(7) 10_646 . ?
Mn3 O14 Mn3 119.996(8) . 7_665 ?
Mn3 O14 Mn3 119.997(8) 7_665 10_646 ?
Mn3 O14 Mn3 119.997(8) . 10_646 ?
C29 O15 Mn3 127.7(8) . . ?
C24 O16 Mn3 127.7(8) . . ?
C34 N1 Mn3 120.3(9) . . ?
C38 N1 Mn3 120.8(9) . . ?
C38 N1 C34 118.9(11) . . ?
O1 C1 C2 116.7(10) . . ?
O7 C1 O1 125.5(10) 8_645 . ?
O7 C1 C2 117.7(10) 8_645 . ?
C1 C2 C3 106.6(13) . . ?
C1 C2 C5 109.7(13) . . ?
C4 C2 C1 113.4(13) . . ?
C4 C2 C3 109.6(18) . . ?
C4 C2 C5 111.5(15) . . ?
C5 C2 C3 105.6(14) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 C7 117.7(10) . . ?
O3 C6 O2 124.8(10) . . ?
O3 C6 C7 117.5(11) . . ?
C8 C7 C6 108.7(11) . . ?
C8 C7 C10 110.8(15) . . ?
C9 C7 C6 105.7(12) . . ?
C9 C7 C8 112.5(15) . . ?
C9 C7 C10 111.3(14) . . ?
C10 C7 C6 107.6(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 O9 125.5(11) 11_556 . ?
O4 C11 C12 118.7(11) 11_556 . ?
O9 C11 C12 115.7(10) . . ?
C11 C12 C13 105.7(13) . . ?
C11 C12 C14 105.4(11) . . ?
C13 C12 C14 108.5(16) . . ?
C15 C12 C11 111.6(14) . . ?
C15 C12 C13 113.3(19) . . ?
C15 C12 C14 111.9(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O10 C16 Ca1 65.0(19) . . ?
O10 C16 C17 115.0(19) . . ?
O10B C16 Ca1 62.5(17) . . ?
O10B C16 O10 123(3) . . ?
O10B C16 C17 117.5(17) . . ?
C17 C16 Ca1 180(3) . . ?
C16 C17 C18 111.9(15) . 8_645 ?
C16 C17 C18 111.9(15) . . ?
C16 C17 C18 111.9(15) . 11_556 ?
C18 C17 C18 106.9(16) 11_556 . ?
C18 C17 C18 106.9(16) 8_645 . ?
C18 C17 C18 106.9(16) 8_645 11_556 ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O11 C19 Ca2 61.4(19) . . ?
O11 C19 O11B 121(3) . . ?
O11 C19 C20 118.6(19) . . ?
O11B C19 Ca2 61.9(19) . . ?
O11B C19 C20 118.1(19) . . ?
C20 C19 Ca2 180(2) . . ?
C21 C20 C19 105.9(17) 11_556 . ?
C21 C20 C19 105.9(17) . . ?
C21 C20 C19 105.9(17) 8_645 . ?
C21 C20 C21 112.8(15) 11_556 8_645 ?
C21 C20 C21 112.8(15) 8_645 . ?
C21 C20 C21 112.8(15) 11_556 . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O12 C24 C25 116.5(12) 7_665 . ?
O16 C24 O12 124.1(11) . 7_665 ?
O16 C24 C25 119.4(11) . . ?
C24 C25 C26 114.9(13) . . ?
C24 C25 C27 109.1(14) . . ?
C24 C25 C28 113.0(14) . . ?
C27 C25 C26 112.5(16) . . ?
C28 C25 C26 103.6(16) . . ?
C28 C25 C27 103.1(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O13 C29 O15 124.7(11) 7_665 . ?
O13 C29 C30 119.1(10) 7_665 . ?
O15 C29 C30 116.0(12) . . ?
C31 C30 C29 111.8(13) . . ?
C31 C30 C32 107.3(19) . . ?
C32 C30 C29 105.3(16) . . ?
C33 C30 C29 111.2(17) . . ?
C33 C30 C31 115(2) . . ?
C33 C30 C32 106(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 H34 119.7 . . ?
N1 C34 C35 120.6(14) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.3(15) . . ?
C36 C35 H35 118.9 . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.7(14) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 121.8 . . ?
C38 C37 C36 116.3(13) . . ?
C38 C37 H37 121.8 . . ?
N1 C38 C37 123.2(14) . . ?
N1 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
N1C C1B C1A 172(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 Mn2 O5 Ca2 -102.8(4) . . . . ?
Mn1 Mn2 O6 Ca1 102.7(3) . . . . ?
Mn1 O3 C6 O2 -0.6(18) . . . . ?
Mn1 O3 C6 C7 178.4(9) . . . . ?
Mn1 O9 C11 O4 -7.2(19) . . . 11_556 ?
Mn1 O9 C11 C12 175.5(9) . . . . ?
Mn2 Mn1 O5 Ca2 102.7(4) . . . . ?
Mn2 Mn1 O6 Ca1 -102.3(3) . . . . ?
Mn2 Mn1 O8 Mn2 -179.0(5) . . . 11_556 ?
Mn2 Mn1 O8 Ca1 49.1(3) . . . . ?
Mn2 Mn1 O8 Ca2 -49.0(3) . . . . ?
Mn2 O1 C1 O7 -10.2(19) . . . 8_645 ?
Mn2 O1 C1 C2 173.3(10) . . . . ?
Mn2 O2 C6 O3 1.4(18) . . . . ?
Mn2 O2 C6 C7 -177.6(9) . . . . ?
Mn3 O15 C29 O13 -19.2(17) . . . 7_665 ?
Mn3 O15 C29 C30 155.6(10) . . . . ?
Mn3 O16 C24 O12 -27.6(17) . . . 7_665 ?
Mn3 O16 C24 C25 153.2(10) . . . . ?
Mn3 N1 C34 C35 178.8(12) . . . . ?
Mn3 N1 C38 C37 -179.5(11) . . . . ?
Ca1 Mn1 O5 Mn2 -54.8(3) . . . . ?
Ca1 Mn1 O5 Ca2 47.9(2) . . . . ?
Ca1 Mn1 O6 Mn2 102.3(3) . . . . ?
Ca1 Mn1 O8 Mn2 131.9(7) . . . 11_556 ?
Ca1 Mn1 O8 Ca2 -98.1(4) . . . . ?
Ca1 Mn2 O5 Mn1 55.1(3) . . . . ?
Ca1 Mn2 O5 Ca2 -47.7(2) . . . . ?
Ca1 Mn2 O6 Mn1 -102.7(3) . . . . ?
Ca1 O10 C16 O10B 26(2) . . . . ?
Ca1 O10 C16 C17 180.000(3) . . . . ?
Ca1 O10B C16 O10 -26(2) . . . . ?
Ca1 O10B C16 C17 180.000(2) . . . . ?
Ca2 Mn1 O5 Mn2 -102.7(4) . . . . ?
Ca2 Mn1 O6 Mn2 54.4(2) . . . . ?
Ca2 Mn1 O6 Ca1 -47.9(2) . . . . ?
Ca2 Mn1 O8 Mn2 -130.0(7) . . . 11_556 ?
Ca2 Mn1 O8 Ca1 98.1(4) . . . . ?
Ca2 Mn2 O5 Mn1 102.8(4) . . . . ?
Ca2 Mn2 O6 Mn1 -54.7(2) . . . . ?
Ca2 Mn2 O6 Ca1 48.0(2) . . . . ?
Ca2 O11 C19 O11B 19(2) . . . . ?
Ca2 O11 C19 C20 180.000(4) . . . . ?
Ca2 O11B C19 O11 -19(2) . . . . ?
Ca2 O11B C19 C20 180.000(4) . . . . ?
O1 Mn2 O6 Mn1 169.9(3) . . . . ?
O1 Mn2 O6 Ca1 -87.3(3) . . . . ?
O1 C1 C2 C3 77.7(17) . . . . ?
O1 C1 C2 C4 -161.6(16) . . . . ?
O1 C1 C2 C5 -36.2(18) . . . . ?
O2 Mn2 O5 Mn1 -81.4(4) . . . . ?
O2 Mn2 O5 Ca2 175.7(3) . . . . ?
O2 Mn2 O6 Mn1 82.0(3) . . . . ?
O2 Mn2 O6 Ca1 -175.3(3) . . . . ?
O2 C6 C7 C8 -21.1(19) . . . . ?
O2 C6 C7 C9 99.9(14) . . . . ?
O2 C6 C7 C10 -141.2(13) . . . . ?
O3 Mn1 O5 Mn2 81.6(4) . . . . ?
O3 Mn1 O5 Ca2 -175.8(3) . . . . ?
O3 Mn1 O6 Mn2 -81.4(3) . . . . ?
O3 Mn1 O6 Ca1 176.3(3) . . . . ?
O3 C6 C7 C8 159.8(14) . . . . ?
O3 C6 C7 C9 -79.2(15) . . . . ?
O3 C6 C7 C10 39.8(18) . . . . ?
O4 Mn2 O5 Mn1 -169.4(3) . . . . ?
O4 Mn2 O5 Ca2 87.7(3) . . . . ?
O4 C11 C12 C13 -87.6(17) 11_556 . . . ?
O4 C11 C12 C14 27.2(18) 11_556 . . . ?
O4 C11 C12 C15 148.8(18) 11_556 . . . ?
O5 Mn1 O6 Mn2 7.5(3) . . . . ?
O5 Mn1 O6 Ca1 -94.8(3) . . . . ?
O5 Mn1 O8 Mn2 -136.9(5) . . . 11_556 ?
O5 Mn1 O8 Ca1 91.2(4) . . . . ?
O5 Mn1 O8 Ca2 -6.9(4) . . . . ?
O5 Mn2 O6 Mn1 -7.5(3) . . . . ?
O5 Mn2 O6 Ca1 95.2(3) . . . . ?
O6 Mn1 O5 Mn2 -7.5(3) . . . . ?
O6 Mn1 O5 Ca2 95.2(3) . . . . ?
O6 Mn1 O8 Mn2 138.6(5) . . . 11_556 ?
O6 Mn1 O8 Ca1 6.7(3) . . . . ?
O6 Mn1 O8 Ca2 -91.4(3) . . . . ?
O6 Mn2 O5 Mn1 7.5(3) . . . . ?
O6 Mn2 O5 Ca2 -95.3(3) . . . . ?
O7 Mn1 O6 Mn2 -170.8(3) . . . . ?
O7 Mn1 O6 Ca1 86.9(3) . . . . ?
O7 Mn1 O8 Mn2 44.9(5) . . . 11_556 ?
O7 Mn1 O8 Ca1 -87.0(4) . . . . ?
O7 Mn1 O8 Ca2 174.9(3) . . . . ?
O7 C1 C2 C3 -99.1(16) 8_645 . . . ?
O7 C1 C2 C4 22(2) 8_645 . . . ?
O7 C1 C2 C5 147.0(13) 8_645 . . . ?
O8 Mn1 O5 Mn2 -96.4(3) . . . . ?
O8 Mn1 O5 Ca2 6.3(3) . . . . ?
O8 Mn1 O6 Mn2 96.3(3) . . . . ?
O8 Mn1 O6 Ca1 -6.0(3) . . . . ?
O8 Mn2 O5 Mn1 97.3(3) 8_645 . . . ?
O8 Mn2 O5 Ca2 -5.5(3) 8_645 . . . ?
O8 Mn2 O6 Mn1 -97.1(3) 8_645 . . . ?
O8 Mn2 O6 Ca1 5.6(3) 8_645 . . . ?
O9 Mn1 O5 Mn2 169.7(3) . . . . ?
O9 Mn1 O5 Ca2 -87.7(3) . . . . ?
O9 Mn1 O8 Mn2 -43.6(5) . . . 11_556 ?
O9 Mn1 O8 Ca1 -175.5(3) . . . . ?
O9 Mn1 O8 Ca2 86.3(3) . . . . ?
O9 C11 C12 C13 89.8(16) . . . . ?
O9 C11 C12 C14 -155.3(13) . . . . ?
O9 C11 C12 C15 -34(2) . . . . ?
O10 C16 C17 C18 24(2) . . . . ?
O10 C16 C17 C18 -96(2) . . . 8_645 ?
O10 C16 C17 C18 144(2) . . . 11_556 ?
O10B C16 C17 C18 60(2) . . . 8_645 ?
O10B C16 C17 C18 180(2) . . . . ?
O10B C16 C17 C18 -60(2) . . . 11_556 ?
O11 C19 C20 C21 -161(3) . . . 8_645 ?
O11 C19 C20 C21 79(3) . . . . ?
O11 C19 C20 C21 -41(3) . . . 11_556 ?
O11B C19 C20 C21 1(3) . . . 8_645 ?
O11B C19 C20 C21 -119(3) . . . . ?
O11B C19 C20 C21 121(3) . . . 11_556 ?
O12 Mn3 O14 Mn3 122.6(8) . . . 7_665 ?
O12 Mn3 O14 Mn3 -56.2(8) . . . 10_646 ?
O12 C24 C25 C26 163.4(14) 7_665 . . . ?
O12 C24 C25 C27 -69.2(19) 7_665 . . . ?
O12 C24 C25 C28 45(2) 7_665 . . . ?
O13 Mn3 O14 Mn3 35.5(8) . . . 10_646 ?
O13 Mn3 O14 Mn3 -145.7(8) . . . 7_665 ?
O13 C29 C30 C31 -172.4(15) 7_665 . . . ?
O13 C29 C30 C32 71(2) 7_665 . . . ?
O13 C29 C30 C33 -42(3) 7_665 . . . ?
O15 Mn3 O14 Mn3 126.3(8) . . . 10_646 ?
O15 Mn3 O14 Mn3 -54.9(8) . . . 7_665 ?
O15 C29 C30 C31 13(2) . . . . ?
O15 C29 C30 C32 -103.6(19) . . . . ?
O15 C29 C30 C33 143(2) . . . . ?
O16 Mn3 O14 Mn3 35.5(8) . . . 7_665 ?
O16 Mn3 O14 Mn3 -143.4(8) . . . 10_646 ?
O16 C24 C25 C26 -17(2) . . . . ?
O16 C24 C25 C27 110.0(17) . . . . ?
O16 C24 C25 C28 -135.9(17) . . . . ?
N1 C34 C35 C36 2(3) . . . . ?
C34 N1 C38 C37 0.2(19) . . . . ?
C34 C35 C36 C37 -2(3) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C36 C37 C38 N1 0(2) . . . . ?
C38 N1 C34 C35 -1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    'Moisture-sensitive, Hygroscopic, Efflorescent'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ComplexA
_database_code_depnum_ccdc_archive 'CCDC 1039345'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;
_audit_creation_date             2014-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H98 Ca2 Mn6 O33,5(C5 H10 O2),C6 H14'
_chemical_formula_sum            'C81 H162 Ca2 Mn6 O43'
_chemical_formula_weight         2233.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.878(3)
_cell_length_b                   15.831(3)
_cell_length_c                   26.221(5)
_cell_angle_alpha                93.680(2)
_cell_angle_beta                 97.730(3)
_cell_angle_gamma                112.599(3)
_cell_volume                     5604(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18286
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4852
_cell_measurement_theta_min      1.4046
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42124
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.522
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             25507
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0124
_diffrn_orient_matrix_UB_12      0.0053
_diffrn_orient_matrix_UB_13      0.0727
_diffrn_orient_matrix_UB_21      0.0439
_diffrn_orient_matrix_UB_22      0.0423
_diffrn_orient_matrix_UB_23      0.0323
_diffrn_orient_matrix_UB_31      -0.0229
_diffrn_orient_matrix_UB_32      0.0313
_diffrn_orient_matrix_UB_33      0.0006
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14392
_reflns_number_total             19641
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution    
;
'SHELXS (Sheldrick, 2013)'
;
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         19641
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0907
_refine_ls_restrained_S_all      1.056
_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)+(0.1228P)²+12.8794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2389
_refine_ls_wR_factor_ref         0.2570
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, {H5A,H5B,H5C} of C5, {H4A,H4B,H4C} of C4, {H3A,H3B,H3C} of
  C3, {H29A,H29B,H29C} of C29, {H28A,H28B,H28C} of C28, {H25A,H25B,H25C} of C25,
   {H24C,H24D,H24E} of C24, {H23C,H23D,H23E} of C23, {H20A,H20B,H20C} of C20,
  {H19A,H19B,H19C} of C19, {H15A,H15B,H15C} of C15, {H14A,H14B,H14C} of C14,
  {H13A,H13B,H13C} of C13, {H10A,H10B,H10C} of C10, {H9A,H9B,H9C} of C9, {H8A,
  H8B,H8C} of C8, {H43A,H43B,H43C} of C43, {H40A,H40B,H40C} of C40, {H39A,H39B,
  H39C} of C39, {H38A,H38B,H38C} of C38, {H35A,H35B,H35C} of C35, {H34A,H34B,
  H34C} of C34, {H33A,H33B,H33C} of C33, {H30A,H30B,H30C} of C30, {H44A,H44B,
  H44C} of C44, {H60A,H60B,H60C} of C60, {H59A,H59B,H59C} of C59, {H58A,H58B,
  H58C} of C58, {H55A,H55B,H55C} of C55, {H54A,H54B,H54C} of C54, {H53A,H53B,
  H53C} of C53, {H50A,H50B,H50C} of C50, {H49A,H49B,H49C} of C49, {H48A,H48B,
  H48C} of C48, {H45A,H45B,H45C} of C45, {H75A,H75B,H75C} of C75, {H60D,H60E,
  H60F} of C60A, {H59D,H59E,H59F} of C59A, {H58D,H58E,H58F} of C58A, {H69A,H69B,
  H69C} of C69, {H68A,H68B,H68C} of C68, {H65A,H65B,H65C} of C65, {H70A,H70B,
  H70C} of C70, {H73A,H73B,H73C} of C73, {H74A,H74B,H74C} of C74, {H64A,H64B,
  H64C} of C64, {H63A,H63B,H63C} of C63, All O(H,H) groups
 At 1.2 times of:
  {H18A,H18B,H18C} of C18
2. Restrained distances
 C60-C57 = C60A-C57 = C58A-C57 = C58-C57 = C59A-C57 = C59-C57
 1.54 with sigma of 0.01
 C19-C17 = C18-C17 = C20-C17
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C58A) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C72) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C64) \\sim Ueq,
Uanis(C63) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(1)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(1)
5.a Riding coordinates:
 O22(H22A,H22B), O24(H24A,H24B), C19(H19A,H19B,H19C), C58(H58A,H58B,H58C),
 C18(H18A,H18B,H18C)
5.b Rotating group:
 O21(H21A,H21B), O23(H23A,H23B)
5.c Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C48(H48A,H48B,H48C), C58A(H58D,H58E,H58F)
5.d Tetrahedral OH refined with riding coordinates:
 O35(H35), O38(H38)
5.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C),
 C20(H20A,H20B,H20C), C23(H23C,H23D,H23E), C24(H24C,H24D,H24E), C25(H25A,H25B,
 H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C59A(H59D,H59E,H59F),
 C60A(H60D,H60E,H60F)
5.f Idealised tetrahedral OH refined as rotating group:
 O37(H37), O41(H41), O43(H43)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.02261(7) 0.40997(6) 0.83414(3) 0.0268(2) Uani 1 1 d . . . . .
Mn2 Mn 0.94379(7) 0.19034(6) 0.84378(4) 0.0287(2) Uani 1 1 d . . . . .
Mn3 Mn 0.93153(7) 0.06927(6) 0.76286(3) 0.0256(2) Uani 1 1 d . . . . .
Mn4 Mn 0.99786(7) 0.14357(6) 0.65533(3) 0.0244(2) Uani 1 1 d . . . . .
Mn5 Mn 1.06316(7) 0.32698(6) 0.64727(3) 0.0247(2) Uani 1 1 d . . . . .
Mn6 Mn 1.07612(7) 0.47258(6) 0.74426(3) 0.0243(2) Uani 1 1 d . . . . .
Ca1 Ca 1.13350(12) 0.28212(11) 0.77112(6) 0.0469(4) Uani 1 1 d . . . . .
Ca2 Ca 0.88551(9) 0.25573(8) 0.72519(5) 0.0260(3) Uani 1 1 d . . . . .
O1 O 0.9047(3) 0.3831(3) 0.86596(17) 0.0340(10) Uani 1 1 d . . . . .
O2 O 0.8496(4) 0.2298(3) 0.87218(18) 0.0379(11) Uani 1 1 d . . . . .
O3 O 1.0389(3) 0.2492(3) 0.90689(17) 0.0347(10) Uani 1 1 d . . . . .
O4 O 1.0965(3) 0.4025(3) 0.90030(16) 0.0329(10) Uani 1 1 d . . . . .
O5 O 0.8839(3) -0.0228(3) 0.81109(16) 0.0324(10) Uani 1 1 d . . . . .
O6 O 0.8929(3) 0.0786(3) 0.87810(16) 0.0341(10) Uani 1 1 d . . . . .
O7 O 1.2441(4) 0.2042(4) 0.7813(2) 0.0609(15) Uani 1 1 d . . . . .
O8 O 1.2397(5) 0.2922(5) 0.8505(2) 0.0668(17) Uani 1 1 d . . . . .
O9 O 1.0142(3) 0.0069(3) 0.74439(16) 0.0305(10) Uani 1 1 d . . . . .
O10 O 1.0622(3) 0.0587(3) 0.66985(16) 0.0292(10) Uani 1 1 d . . . . .
O11 O 1.1929(3) 0.4268(3) 0.65269(16) 0.0298(10) Uani 1 1 d . . . . .
O12 O 1.2002(3) 0.5284(3) 0.71992(16) 0.0270(9) Uani 1 1 d . . . . .
O13 O 0.8247(3) -0.0139(3) 0.70869(16) 0.0313(10) Uani 1 1 d . . . . .
O14 O 0.8709(3) 0.0357(3) 0.63336(16) 0.0290(10) Uani 1 1 d . . . . .
O15 O 1.0242(3) 0.1354(3) 0.58388(15) 0.0263(9) Uani 1 1 d . . . . .
O16 O 1.0783(3) 0.2888(3) 0.57744(16) 0.0291(9) Uani 1 1 d . . . . .
O17 O 1.0107(3) 0.5074(3) 0.68458(15) 0.0284(9) Uani 1 1 d . . . . .
O18 O 1.0033(3) 0.4070(3) 0.61653(16) 0.0315(10) Uani 1 1 d . . . . .
O19 O 1.1050(3) 0.5943(3) 0.78253(16) 0.0285(9) Uani 1 1 d . . . . .
O20 O 1.0606(3) 0.5422(3) 0.85710(15) 0.0278(9) Uani 1 1 d . . . . .
O21 O 0.7413(3) 0.1291(3) 0.67510(18) 0.0351(10) Uani 1 1 d . . . . .
H21A H 0.6907 0.1144 0.6916 0.053 Uiso 1 1 d GR . . . .
H21B H 0.7237 0.1446 0.6449 0.053 Uiso 1 1 d GR . . . .
O22 O 0.7540(3) 0.2661(3) 0.76866(18) 0.0358(11) Uani 1 1 d . . . . .
H22A H 0.7052 0.2134 0.7642 0.054 Uiso 1 1 d R . . . .
H22B H 0.7377 0.3102 0.7626 0.054 Uiso 1 1 d R . . . .
O23 O 0.8158(3) 0.3360(3) 0.66545(18) 0.0361(11) Uani 1 1 d . . . . .
H23A H 0.7763 0.2975 0.6399 0.054 Uiso 1 1 d GR . . . .
H23B H 0.7842 0.3612 0.6814 0.054 Uiso 1 1 d GR . . . .
O24 O 1.2841(5) 0.3920(4) 0.7534(2) 0.0644(16) Uani 1 1 d . . . . .
H24A H 1.3209 0.3642 0.7431 0.097 Uiso 1 1 d R . . . .
H24B H 1.3205 0.4330 0.7777 0.097 Uiso 1 1 d R . . . .
O25 O 0.9604(3) 0.4245(3) 0.77143(16) 0.0279(9) Uani 1 1 d . . . . .
O26 O 0.9907(3) 0.2906(3) 0.80982(15) 0.0262(9) Uani 1 1 d . . . . .
O27 O 0.8533(3) 0.1271(3) 0.78436(16) 0.0275(9) Uani 1 1 d . . . . .
O28 O 1.0237(3) 0.1439(3) 0.81658(16) 0.0288(9) Uani 1 1 d . . . . .
O29 O 0.9771(3) 0.1578(3) 0.72074(15) 0.0256(9) Uani 1 1 d . . . . .
O30 O 1.0481(3) 0.3585(3) 0.71242(15) 0.0249(9) Uani 1 1 d . . . . .
O31 O 1.1339(3) 0.4436(3) 0.80365(16) 0.0286(9) Uani 1 1 d . . . . .
O32 O 1.1134(3) 0.2457(3) 0.67146(15) 0.0276(9) Uani 1 1 d . . . . .
O33 O 0.9423(3) 0.2267(3) 0.63872(15) 0.0288(9) Uani 1 1 d . . . . .
O34 O 1.3902(6) 0.5067(5) 0.8424(3) 0.087(2) Uani 1 1 d . . . . .
O35 O 1.2933(3) 0.5699(3) 0.8662(2) 0.0451(12) Uani 1 1 d . . . . .
H35 H 1.2462 0.5179 0.8616 0.068 Uiso 1 1 calc R . . . .
O36 O 1.3934(6) 0.3226(5) 0.7007(3) 0.100(3) Uani 1 1 d . . . . .
O37 O 1.3320(6) 0.1726(5) 0.7083(3) 0.083(2) Uani 1 1 d . . . . .
H37 H 1.3003 0.1893 0.7281 0.125 Uiso 1 1 calc GR . . . .
O38 O 0.6816(3) 0.0119(3) 0.8003(2) 0.0453(13) Uani 1 1 d . . . . .
H38 H 0.7335 0.0529 0.7941 0.068 Uiso 1 1 calc R . . A 1
O39 O 0.6109(3) 0.0817(3) 0.7471(2) 0.0471(13) Uani 1 1 d . . . . .
O40 O 0.7090(4) 0.1971(4) 0.5803(2) 0.0451(12) Uani 1 1 d . . . . .
O41 O 0.8352(4) 0.1897(4) 0.54540(18) 0.0433(12) Uani 1 1 d . . . . .
H41 H 0.8597 0.1936 0.5767 0.065 Uiso 1 1 calc GR . . . .
O42 O 0.7319(4) 0.4245(3) 0.7314(2) 0.0502(14) Uani 1 1 d . . . . .
O43 O 0.8668(3) 0.5364(3) 0.7776(2) 0.0459(13) Uani 1 1 d . . . . .
H43 H 0.8860 0.4934 0.7817 0.069 Uiso 1 1 calc GR . . . .
C1 C 0.8435(5) 0.3079(5) 0.8772(3) 0.0339(15) Uani 1 1 d . . . . .
C2 C 0.7598(5) 0.3131(5) 0.9038(3) 0.0439(18) Uani 1 1 d . . . . .
C3 C 0.6728(6) 0.2221(6) 0.8937(4) 0.061(2) Uani 1 1 d . . . . .
H3A H 0.6474 0.2067 0.8564 0.092 Uiso 1 1 calc GR . . . .
H3B H 0.6209 0.2260 0.9119 0.092 Uiso 1 1 calc GR . . . .
H3C H 0.6932 0.1742 0.9063 0.092 Uiso 1 1 calc GR . . . .
C4 C 0.8013(7) 0.3349(6) 0.9616(3) 0.059(2) Uani 1 1 d . . . . .
H4A H 0.8224 0.2865 0.9729 0.088 Uiso 1 1 calc GR . . . .
H4B H 0.7502 0.3377 0.9808 0.088 Uiso 1 1 calc GR . . . .
H4C H 0.8581 0.3944 0.9683 0.088 Uiso 1 1 calc GR . . . .
C5 C 0.7325(6) 0.3922(6) 0.8858(3) 0.053(2) Uani 1 1 d . . . . .
H5A H 0.7913 0.4502 0.8933 0.080 Uiso 1 1 calc GR . . . .
H5B H 0.6815 0.3974 0.9043 0.080 Uiso 1 1 calc GR . . . .
H5C H 0.7073 0.3794 0.8484 0.080 Uiso 1 1 calc GR . . . .
C6 C 1.0933(5) 0.3330(5) 0.9233(2) 0.0345(15) Uani 1 1 d . . . . .
C7 C 1.1573(6) 0.3538(5) 0.9773(3) 0.0418(17) Uani 1 1 d . U . . .
C8 C 1.1818(8) 0.2715(6) 0.9894(3) 0.070(3) Uani 1 1 d . U . . .
H8A H 1.1205 0.2178 0.9896 0.106 Uiso 1 1 calc GR . . . .
H8B H 1.2242 0.2860 1.0234 0.106 Uiso 1 1 calc GR . . . .
H8C H 1.2163 0.2577 0.9628 0.106 Uiso 1 1 calc GR . . . .
C9 C 1.0906(8) 0.3655(8) 1.0143(3) 0.082(3) Uani 1 1 d . U . . .
H9A H 1.0681 0.4137 1.0044 0.124 Uiso 1 1 calc GR . . . .
H9B H 1.1277 0.3832 1.0499 0.124 Uiso 1 1 calc GR . . . .
H9C H 1.0333 0.3072 1.0125 0.124 Uiso 1 1 calc GR . . . .
C10 C 1.2487(7) 0.4403(5) 0.9807(3) 0.057(2) Uani 1 1 d . U . . .
H10A H 1.2890 0.4314 0.9559 0.086 Uiso 1 1 calc GR . . . .
H10B H 1.2869 0.4547 1.0160 0.086 Uiso 1 1 calc GR . . . .
H10C H 1.2298 0.4915 0.9726 0.086 Uiso 1 1 calc GR . . . .
C11 C 0.8788(5) -0.0010(4) 0.8581(3) 0.0334(15) Uani 1 1 d . . . . .
C12 C 0.8564(6) -0.0773(5) 0.8937(3) 0.0446(18) Uani 1 1 d . U . . .
C13 C 0.9583(11) -0.0664(10) 0.9212(6) 0.135(6) Uani 1 1 d . U . . .
H13A H 1.0023 -0.0597 0.8957 0.202 Uiso 1 1 calc GR . . . .
H13B H 0.9522 -0.1210 0.9385 0.202 Uiso 1 1 calc GR . . . .
H13C H 0.9857 -0.0115 0.9471 0.202 Uiso 1 1 calc GR . . . .
C14 C 0.7958(11) -0.0616(7) 0.9320(5) 0.105(4) Uani 1 1 d . U . . .
H14A H 0.8285 -0.0597 0.9673 0.158 Uiso 1 1 calc R . . . .
H14B H 0.7300 -0.1120 0.9254 0.158 Uiso 1 1 calc R . . . .
H14C H 0.7894 -0.0029 0.9282 0.158 Uiso 1 1 calc R . . . .
C15 C 0.8026(10) -0.1713(7) 0.8616(4) 0.095(4) Uani 1 1 d . U . . .
H15A H 0.7392 -0.1752 0.8428 0.143 Uiso 1 1 calc GR . . . .
H15B H 0.7907 -0.2195 0.8845 0.143 Uiso 1 1 calc GR . . . .
H15C H 0.8430 -0.1796 0.8367 0.143 Uiso 1 1 calc GR . . . .
C16 C 1.2809(7) 0.2470(6) 0.8279(3) 0.061(2) Uani 1 1 d . . . . .
C17 C 1.3765(8) 0.2437(9) 0.8543(4) 0.087(3) Uani 1 1 d D U . . .
C19 C 1.4103(12) 0.2926(12) 0.9105(5) 0.153(6) Uani 1 1 d D U . . .
H19A H 1.3991 0.3491 0.9115 0.229 Uiso 1 1 d R . . . .
H19B H 1.4778 0.3061 0.9218 0.229 Uiso 1 1 d R . . . .
H19C H 1.3699 0.2527 0.9318 0.229 Uiso 1 1 d R . . . .
C20 C 1.4595(14) 0.3073(15) 0.8274(8) 0.230(11) Uani 1 1 d D U . . .
H20A H 1.4415 0.2893 0.7898 0.345 Uiso 1 1 calc GR . . . .
H20B H 1.5216 0.3012 0.8400 0.345 Uiso 1 1 calc GR . . . .
H20C H 1.4679 0.3715 0.8355 0.345 Uiso 1 1 calc GR . . . .
C21 C 1.0582(5) 0.0084(4) 0.7062(2) 0.0306(14) Uani 1 1 d . . . . .
C22 C 1.1080(5) -0.0599(5) 0.7033(3) 0.0330(15) Uani 1 1 d . . . . .
C23 C 1.1751(7) -0.0457(6) 0.7564(3) 0.056(2) Uani 1 1 d . . . . .
H23C H 1.2229 0.0186 0.7639 0.084 Uiso 1 1 calc GR . . . .
H23D H 1.2105 -0.0866 0.7553 0.084 Uiso 1 1 calc GR . . . .
H23E H 1.1344 -0.0602 0.7837 0.084 Uiso 1 1 calc GR . . . .
C24 C 1.0254(6) -0.1569(5) 0.6936(3) 0.053(2) Uani 1 1 d . . . . .
H24C H 0.9896 -0.1672 0.7229 0.079 Uiso 1 1 calc GR . . . .
H24D H 1.0542 -0.2028 0.6900 0.079 Uiso 1 1 calc GR . . . .
H24E H 0.9797 -0.1628 0.6617 0.079 Uiso 1 1 calc GR . . . .
C25 C 1.1698(6) -0.0456(6) 0.6601(3) 0.052(2) Uani 1 1 d . . . . .
H25A H 1.1297 -0.0444 0.6274 0.077 Uiso 1 1 calc GR . . . .
H25B H 1.1918 -0.0962 0.6561 0.077 Uiso 1 1 calc GR . . . .
H25C H 1.2275 0.0131 0.6690 0.077 Uiso 1 1 calc GR . . . .
C26 C 1.2366(5) 0.5009(4) 0.6836(2) 0.0302(14) Uani 1 1 d . . . . .
C27 C 1.3370(5) 0.5679(5) 0.6746(3) 0.0355(15) Uani 1 1 d . . . . .
C28 C 1.3827(6) 0.5179(6) 0.6420(3) 0.056(2) Uani 1 1 d . . . . .
H28A H 1.3905 0.4680 0.6598 0.084 Uiso 1 1 calc GR . . . .
H28B H 1.4476 0.5614 0.6368 0.084 Uiso 1 1 calc GR . . . .
H28C H 1.3396 0.4921 0.6082 0.084 Uiso 1 1 calc GR . . . .
C29 C 1.3169(6) 0.6404(7) 0.6440(5) 0.080(3) Uani 1 1 d . . . . .
H29A H 1.2770 0.6106 0.6100 0.121 Uiso 1 1 calc GR . . . .
H29B H 1.3798 0.6882 0.6394 0.121 Uiso 1 1 calc GR . . . .
H29C H 1.2811 0.6685 0.6632 0.121 Uiso 1 1 calc GR . . . .
C30 C 1.4051(5) 0.6115(6) 0.7265(3) 0.056(2) Uani 1 1 d . . . . .
H30A H 1.3730 0.6397 0.7483 0.084 Uiso 1 1 calc GR . . . .
H30B H 1.4672 0.6588 0.7206 0.084 Uiso 1 1 calc GR . . . .
H30C H 1.4191 0.5638 0.7440 0.084 Uiso 1 1 calc GR . . . .
C31 C 0.8113(4) -0.0161(4) 0.6596(2) 0.0257(13) Uani 1 1 d . . . . .
C32 C 0.7186(5) -0.0941(4) 0.6288(3) 0.0309(14) Uani 1 1 d . . . . .
C33 C 0.6877(5) -0.0681(5) 0.5771(3) 0.0439(17) Uani 1 1 d . . . . .
H33A H 0.6692 -0.0155 0.5825 0.066 Uiso 1 1 calc GR . . . .
H33B H 0.6310 -0.1207 0.5573 0.066 Uiso 1 1 calc GR . . . .
H33C H 0.7428 -0.0513 0.5578 0.066 Uiso 1 1 calc GR . . . .
C34 C 0.7492(5) -0.1770(5) 0.6224(3) 0.0415(17) Uani 1 1 d . . . . .
H34A H 0.8059 -0.1603 0.6042 0.062 Uiso 1 1 calc GR . . . .
H34B H 0.6937 -0.2301 0.6022 0.062 Uiso 1 1 calc GR . . . .
H34C H 0.7674 -0.1930 0.6566 0.062 Uiso 1 1 calc GR . . . .
C35 C 0.6340(5) -0.1187(5) 0.6601(3) 0.0468(19) Uani 1 1 d . . . . .
H35A H 0.6581 -0.1256 0.6956 0.070 Uiso 1 1 calc GR . . . .
H35B H 0.5802 -0.1767 0.6437 0.070 Uiso 1 1 calc GR . . . .
H35C H 0.6094 -0.0694 0.6610 0.070 Uiso 1 1 calc GR . . . .
C36 C 1.0630(5) 0.2059(5) 0.5606(2) 0.0325(15) Uani 1 1 d . . . . .
C37 C 1.0947(6) 0.1910(5) 0.5093(3) 0.0414(17) Uani 1 1 d . . . . .
C38 C 1.1327(12) 0.1168(9) 0.5099(5) 0.119(5) Uani 1 1 d . U . . .
H38A H 1.2010 0.1418 0.5285 0.178 Uiso 1 1 calc GR . . . .
H38B H 1.1307 0.0928 0.4742 0.178 Uiso 1 1 calc GR . . . .
H38C H 1.0915 0.0668 0.5273 0.178 Uiso 1 1 calc GR . . . .
C39 C 1.0040(9) 0.1611(9) 0.4694(4) 0.104(4) Uani 1 1 d . U . . .
H39A H 0.9472 0.1205 0.4836 0.156 Uiso 1 1 calc GR . . . .
H39B H 1.0122 0.1277 0.4388 0.156 Uiso 1 1 calc GR . . . .
H39C H 0.9926 0.2153 0.4596 0.156 Uiso 1 1 calc GR . . . .
C40 C 1.1689(8) 0.2805(7) 0.4964(4) 0.074(3) Uani 1 1 d . U . . .
H40A H 1.1443 0.3293 0.5009 0.111 Uiso 1 1 calc GR . . . .
H40B H 1.1781 0.2723 0.4604 0.111 Uiso 1 1 calc GR . . . .
H40C H 1.2322 0.2978 0.5197 0.111 Uiso 1 1 calc GR . . . .
C41 C 0.9869(5) 0.4732(4) 0.6371(2) 0.0296(14) Uani 1 1 d . . . . .
C42 C 0.9415(5) 0.5233(5) 0.5995(3) 0.0373(16) Uani 1 1 d . . . . .
C43 C 0.8743(6) 0.4564(5) 0.5522(3) 0.050(2) Uani 1 1 d . . . . .
H43A H 0.9115 0.4263 0.5356 0.075 Uiso 1 1 calc GR . . . .
H43B H 0.8510 0.4904 0.5275 0.075 Uiso 1 1 calc GR . . . .
H43C H 0.8176 0.4095 0.5633 0.075 Uiso 1 1 calc GR . . . .
C44 C 1.0323(6) 0.5973(6) 0.5828(3) 0.056(2) Uani 1 1 d . . . . .
H44A H 1.0734 0.6411 0.6132 0.083 Uiso 1 1 calc GR . . . .
H44B H 1.0099 0.6302 0.5570 0.083 Uiso 1 1 calc GR . . . .
H44C H 1.0711 0.5674 0.5678 0.083 Uiso 1 1 calc GR . . . .
C45 C 0.8864(6) 0.5705(5) 0.6281(3) 0.0466(18) Uani 1 1 d . . . . .
H45A H 0.8292 0.5235 0.6389 0.070 Uiso 1 1 calc GR . . . .
H45B H 0.8637 0.6072 0.6050 0.070 Uiso 1 1 calc GR . . . .
H45C H 0.9309 0.6109 0.6588 0.070 Uiso 1 1 calc GR . . . .
C46 C 1.0965(5) 0.6055(4) 0.8299(2) 0.0304(14) Uani 1 1 d . . . . .
C47 C 1.1310(5) 0.7053(5) 0.8548(2) 0.0323(14) Uani 1 1 d . . . . .
C48 C 1.0499(6) 0.7375(6) 0.8352(4) 0.058(2) Uani 1 1 d . . . . .
H48A H 1.0394 0.7317 0.7972 0.086 Uiso 1 1 calc R . . . .
H48B H 1.0695 0.8021 0.8492 0.086 Uiso 1 1 calc R . . . .
H48C H 0.9884 0.6994 0.8465 0.086 Uiso 1 1 calc R . . . .
C49 C 1.2279(6) 0.7653(5) 0.8359(3) 0.0477(19) Uani 1 1 d . . . . .
H49A H 1.2788 0.7416 0.8459 0.071 Uiso 1 1 calc GR . . . .
H49B H 1.2509 0.8293 0.8520 0.071 Uiso 1 1 calc GR . . . .
H49C H 1.2152 0.7629 0.7981 0.071 Uiso 1 1 calc GR . . . .
C50 C 1.1514(7) 0.7121(5) 0.9127(3) 0.053(2) Uani 1 1 d . . . . .
H50A H 1.0893 0.6808 0.9254 0.079 Uiso 1 1 calc GR . . . .
H50B H 1.1812 0.7771 0.9276 0.079 Uiso 1 1 calc GR . . . .
H50C H 1.1970 0.6827 0.9231 0.079 Uiso 1 1 calc GR . . . .
C51 C 1.3738(7) 0.5599(7) 0.8696(3) 0.058(2) Uani 1 1 d . . . . .
C52 C 1.4614(6) 0.6342(7) 0.9094(3) 0.059(2) Uani 1 1 d . U . . .
C53 C 1.5192(11) 0.7069(11) 0.8794(5) 0.139(6) Uani 1 1 d . U . . .
H53A H 1.5402 0.6785 0.8515 0.208 Uiso 1 1 calc GR . . . .
H53B H 1.5776 0.7522 0.9026 0.208 Uiso 1 1 calc GR . . . .
H53C H 1.4779 0.7377 0.8644 0.208 Uiso 1 1 calc GR . . . .
C54 C 1.4236(9) 0.6772(10) 0.9503(5) 0.110(4) Uani 1 1 d . U . . .
H54A H 1.3697 0.6924 0.9337 0.164 Uiso 1 1 calc GR . . . .
H54B H 1.4774 0.7335 0.9687 0.164 Uiso 1 1 calc GR . . . .
H54C H 1.3992 0.6335 0.9751 0.164 Uiso 1 1 calc GR . . . .
C55 C 1.5212(11) 0.5891(11) 0.9363(6) 0.142(6) Uani 1 1 d . U . . .
H55A H 1.4855 0.5528 0.9616 0.213 Uiso 1 1 calc GR . . . .
H55B H 1.5844 0.6363 0.9543 0.213 Uiso 1 1 calc GR . . . .
H55C H 1.5335 0.5485 0.9109 0.213 Uiso 1 1 calc GR . . . .
C56 C 1.3835(8) 0.2435(6) 0.6854(4) 0.066(3) Uani 1 1 d . . . . .
C57 C 1.4373(6) 0.2241(6) 0.6467(4) 0.066(2) Uani 1 1 d D . . . .
C58 C 1.461(2) 0.2943(18) 0.6071(10) 0.125(12) Uani 0.539(16) 1 d D U P B 1
H58A H 1.4118 0.2715 0.5765 0.188 Uiso 0.539(16) 1 d R . P B 1
H58B H 1.5231 0.2904 0.5953 0.188 Uiso 0.539(16) 1 d R . P B 1
H58C H 1.4759 0.3518 0.6209 0.188 Uiso 0.539(16) 1 d R . P B 1
C59 C 1.3909(14) 0.1248(9) 0.6193(7) 0.077(6) Uani 0.539(16) 1 d D U P B 1
H59A H 1.3734 0.0818 0.6451 0.116 Uiso 0.539(16) 1 calc GR . P B 1
H59B H 1.4384 0.1131 0.6005 0.116 Uiso 0.539(16) 1 calc GR . P B 1
H59C H 1.3313 0.1162 0.5948 0.116 Uiso 0.539(16) 1 calc GR . P B 1
C60 C 1.5337(11) 0.2252(15) 0.6779(8) 0.083(7) Uani 0.539(16) 1 d D U P B 1
H60A H 1.5679 0.2836 0.7008 0.124 Uiso 0.539(16) 1 calc GR . P B 1
H60B H 1.5764 0.2189 0.6538 0.124 Uiso 0.539(16) 1 calc GR . P B 1
H60C H 1.5177 0.1738 0.6987 0.124 Uiso 0.539(16) 1 calc GR . P B 1
C61 C 0.6046(6) 0.0218(5) 0.7755(3) 0.0476(19) Uani 1 1 d . . . . .
C62 C 0.5065(6) -0.0482(6) 0.7842(4) 0.059(2) Uani 1 1 d . U . . .
C63 C 0.4945(10) -0.0245(9) 0.8382(6) 0.149(7) Uani 1 1 d . U . . .
H63A H 0.5422 -0.0366 0.8630 0.224 Uiso 1 1 calc GR . . . .
H63B H 0.4273 -0.0621 0.8432 0.224 Uiso 1 1 calc GR . . . .
H63C H 0.5062 0.0410 0.8439 0.224 Uiso 1 1 calc GR . . . .
C64 C 0.5044(8) -0.1441(7) 0.7778(5) 0.097(4) Uani 1 1 d . U . . .
H64A H 0.5217 -0.1560 0.7441 0.145 Uiso 1 1 calc GR . . . .
H64B H 0.4379 -0.1890 0.7795 0.145 Uiso 1 1 calc GR . . . .
H64C H 0.5521 -0.1497 0.8055 0.145 Uiso 1 1 calc GR . . . .
C65 C 0.4261(8) -0.0530(12) 0.7438(7) 0.153(6) Uani 1 1 d . U . . .
H65A H 0.3625 -0.0872 0.7543 0.229 Uiso 1 1 calc GR . . . .
H65B H 0.4300 -0.0845 0.7113 0.229 Uiso 1 1 calc GR . . . .
H65C H 0.4320 0.0096 0.7388 0.229 Uiso 1 1 calc GR . . . .
C66 C 0.7460(6) 0.1862(5) 0.5422(3) 0.0455(18) Uani 1 1 d . . . . .
C67 C 0.6879(6) 0.1616(6) 0.4877(3) 0.055(2) Uani 1 1 d . U . . .
C68 C 0.5942(10) 0.1638(15) 0.4836(6) 0.179(7) Uani 1 1 d . U . . .
H68A H 0.5562 0.1227 0.5064 0.269 Uiso 1 1 calc GR . . . .
H68B H 0.5596 0.1434 0.4476 0.269 Uiso 1 1 calc GR . . . .
H68C H 0.6010 0.2269 0.4938 0.269 Uiso 1 1 calc GR . . . .
C69 C 0.7452(9) 0.2233(9) 0.4534(4) 0.113(5) Uani 1 1 d . U . . .
H69A H 0.7505 0.2862 0.4629 0.170 Uiso 1 1 calc GR . . . .
H69B H 0.7117 0.2019 0.4173 0.170 Uiso 1 1 calc GR . . . .
H69C H 0.8115 0.2230 0.4571 0.170 Uiso 1 1 calc GR . . . .
C70 C 0.6824(11) 0.0649(8) 0.4666(4) 0.123(5) Uani 1 1 d . U . . .
H70A H 0.7226 0.0451 0.4920 0.184 Uiso 1 1 calc GR . . . .
H70B H 0.7077 0.0688 0.4338 0.184 Uiso 1 1 calc GR . . . .
H70C H 0.6136 0.0201 0.4608 0.184 Uiso 1 1 calc GR . . . .
C71 C 0.7741(6) 0.5018(5) 0.7532(3) 0.049(2) Uani 1 1 d . . . . .
C72 C 0.7253(6) 0.5694(6) 0.7575(4) 0.063(2) Uani 1 1 d . U . . .
C73 C 0.7132(9) 0.5855(8) 0.8132(5) 0.097(4) Uani 1 1 d . U . . .
H73A H 0.6728 0.5268 0.8242 0.145 Uiso 1 1 calc GR . . . .
H73B H 0.6806 0.6285 0.8160 0.145 Uiso 1 1 calc GR . . . .
H73C H 0.7783 0.6117 0.8355 0.145 Uiso 1 1 calc GR . . . .
C74 C 0.6296(9) 0.5331(10) 0.7201(7) 0.144(6) Uani 1 1 d . U . . .
H74A H 0.6421 0.5225 0.6850 0.216 Uiso 1 1 calc GR . . . .
H74B H 0.5993 0.5781 0.7210 0.216 Uiso 1 1 calc GR . . . .
H74C H 0.5849 0.4749 0.7298 0.216 Uiso 1 1 calc GR . . . .
C75 C 0.7918(7) 0.6633(6) 0.7417(4) 0.066(3) Uani 1 1 d . U . . .
H75A H 0.8549 0.6894 0.7658 0.100 Uiso 1 1 calc GR . . . .
H75B H 0.7585 0.7059 0.7429 0.100 Uiso 1 1 calc GR . . . .
H75C H 0.8040 0.6536 0.7064 0.100 Uiso 1 1 calc GR . . . .
C58A C 1.5115(16) 0.3104(11) 0.6287(9) 0.064(6) Uani 0.461(16) 1 d D U P B 2
H58D H 1.4756 0.3376 0.6057 0.096 Uiso 0.461(16) 1 calc R . P B 2
H58E H 1.5558 0.2930 0.6100 0.096 Uiso 0.461(16) 1 calc R . P B 2
H58F H 1.5503 0.3554 0.6590 0.096 Uiso 0.461(16) 1 calc R . P B 2
C59A C 1.3554(15) 0.1905(17) 0.5978(7) 0.086(8) Uani 0.461(16) 1 d D U P B 2
H59D H 1.3093 0.1273 0.5996 0.129 Uiso 0.461(16) 1 calc GR . P B 2
H59E H 1.3856 0.1919 0.5667 0.129 Uiso 0.461(16) 1 calc GR . P B 2
H59F H 1.3196 0.2311 0.5962 0.129 Uiso 0.461(16) 1 calc GR . P B 2
C60A C 1.4744(19) 0.1477(14) 0.6551(9) 0.079(7) Uani 0.461(16) 1 d D U P B 2
H60D H 1.5235 0.1658 0.6870 0.118 Uiso 0.461(16) 1 calc GR . P B 2
H60E H 1.5047 0.1378 0.6256 0.118 Uiso 0.461(16) 1 calc GR . P B 2
H60F H 1.4187 0.0906 0.6581 0.118 Uiso 0.461(16) 1 calc GR . P B 2
C18 C 1.354(3) 0.1467(14) 0.8715(13) 0.368(19) Uani 1 1 d D U . . .
H18A H 1.4139 0.1436 0.8900 0.442 Uiso 1 1 d R . . . .
H18B H 1.3240 0.0971 0.8425 0.442 Uiso 1 1 d R . . . .
H18C H 1.3066 0.1398 0.8954 0.442 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mn6 2.7145(13) . ?
Mn1 Ca1 3.5240(18) . ?
Mn1 Ca2 3.4631(16) . ?
Mn1 O1 1.955(4) . ?
Mn1 O4 1.961(4) . ?
Mn1 O20 1.976(4) . ?
Mn1 O25 1.848(4) . ?
Mn1 O26 1.810(4) . ?
Mn1 O31 1.843(4) . ?
Mn2 Mn3 2.7045(14) . ?
Mn2 Ca1 3.5153(19) . ?
Mn2 Ca2 3.4453(16) . ?
Mn2 O2 1.950(5) . ?
Mn2 O3 1.941(5) . ?
Mn2 O6 1.968(4) . ?
Mn2 O26 1.816(4) . ?
Mn2 O27 1.855(4) . ?
Mn2 O28 1.815(4) . ?
Mn3 Ca1 3.518(2) . ?
Mn3 Ca2 3.4500(16) . ?
Mn3 O5 1.977(4) . ?
Mn3 O9 1.937(4) . ?
Mn3 O13 1.955(5) . ?
Mn3 O27 1.855(4) . ?
Mn3 O28 1.812(4) . ?
Mn3 O29 1.820(4) . ?
Mn4 Mn5 2.7176(14) . ?
Mn4 Ca1 3.492(2) . ?
Mn4 Ca2 3.4626(15) . ?
Mn4 O10 1.955(4) . ?
Mn4 O14 1.980(4) . ?
Mn4 O15 1.971(4) . ?
Mn4 O29 1.798(4) . ?
Mn4 O32 1.824(4) . ?
Mn4 O33 1.849(4) . ?
Mn5 Ca1 3.4784(19) . ?
Mn5 Ca2 3.4483(16) . ?
Mn5 O11 1.948(4) . ?
Mn5 O16 1.960(4) . ?
Mn5 O18 1.963(4) . ?
Mn5 O30 1.816(4) . ?
Mn5 O32 1.825(4) . ?
Mn5 O33 1.859(4) . ?
Mn6 Ca1 3.5221(19) . ?
Mn6 Ca2 3.4632(16) . ?
Mn6 O12 1.931(4) . ?
Mn6 O17 1.952(4) . ?
Mn6 O19 1.975(4) . ?
Mn6 O25 1.855(4) . ?
Mn6 O30 1.808(4) . ?
Mn6 O31 1.846(4) . ?
Ca1 O7 2.405(6) . ?
Ca1 O8 2.395(7) . ?
Ca1 O24 2.378(6) . ?
Ca1 O26 2.519(4) . ?
Ca1 O28 2.643(4) . ?
Ca1 O29 2.520(5) . ?
Ca1 O30 2.517(4) . ?
Ca1 O31 2.640(4) . ?
Ca1 O32 2.591(4) . ?
Ca1 C16 2.740(10) . ?
Ca2 O21 2.438(4) . ?
Ca2 O22 2.444(4) . ?
Ca2 O23 2.444(4) . ?
Ca2 O25 2.605(4) . ?
Ca2 O26 2.433(4) . ?
Ca2 O27 2.577(4) . ?
Ca2 O29 2.433(4) . ?
Ca2 O30 2.424(4) . ?
Ca2 O33 2.597(4) . ?
O1 C1 1.272(8) . ?
O2 C1 1.275(8) . ?
O3 C6 1.268(8) . ?
O4 C6 1.276(7) . ?
O5 C11 1.277(8) . ?
O6 C11 1.261(7) . ?
O7 C16 1.296(10) . ?
O8 C16 1.273(10) . ?
O9 C21 1.266(7) . ?
O10 C21 1.273(7) . ?
O11 C26 1.267(7) . ?
O12 C26 1.288(7) . ?
O13 C31 1.271(7) . ?
O14 C31 1.270(7) . ?
O15 C36 1.281(8) . ?
O16 C36 1.279(8) . ?
O17 C41 1.271(7) . ?
O18 C41 1.269(7) . ?
O19 C46 1.275(7) . ?
O20 C46 1.257(7) . ?
O21 H21A 0.8799 . ?
O21 H21B 0.8801 . ?
O22 H22A 0.8582 . ?
O22 H22B 0.8399 . ?
O23 H23A 0.8553 . ?
O23 H23B 0.8543 . ?
O24 H24A 0.8794 . ?
O24 H24B 0.8400 . ?
O34 C51 1.187(10) . ?
O35 H35 0.8400 . ?
O35 C51 1.258(10) . ?
O36 C56 1.236(10) . ?
O37 H37 0.8400 . ?
O37 C56 1.325(11) . ?
O38 H38 0.8400 . ?
O38 C61 1.309(9) . ?
O39 C61 1.225(9) . ?
O40 C66 1.236(9) . ?
O41 H41 0.8400 . ?
O41 C66 1.297(9) . ?
O42 C71 1.201(9) . ?
O43 H43 0.8400 . ?
O43 C71 1.322(9) . ?
C1 C2 1.531(9) . ?
C2 C3 1.498(10) . ?
C2 C4 1.522(11) . ?
C2 C5 1.540(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.537(9) . ?
C7 C8 1.521(11) . ?
C7 C9 1.530(12) . ?
C7 C10 1.501(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.538(9) . ?
C12 C13 1.528(15) . ?
C12 C14 1.505(12) . ?
C12 C15 1.518(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.517(14) . ?
C17 C19 1.541(9) . ?
C17 C20 1.551(9) . ?
C17 C18 1.550(10) . ?
C19 H19A 0.9697 . ?
C19 H19B 0.9433 . ?
C19 H19C 0.9571 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.531(8) . ?
C22 C23 1.550(10) . ?
C22 C24 1.532(10) . ?
C22 C25 1.528(9) . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.523(9) . ?
C27 C28 1.518(9) . ?
C27 C29 1.538(10) . ?
C27 C30 1.525(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.530(8) . ?
C32 C33 1.506(9) . ?
C32 C34 1.553(9) . ?
C32 C35 1.533(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.517(8) . ?
C37 C38 1.488(12) . ?
C37 C39 1.486(13) . ?
C37 C40 1.517(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.545(8) . ?
C42 C43 1.530(10) . ?
C42 C44 1.548(10) . ?
C42 C45 1.537(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.529(9) . ?
C47 C48 1.524(10) . ?
C47 C49 1.557(9) . ?
C47 C50 1.497(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.572(12) . ?
C52 C53 1.491(15) . ?
C52 C54 1.514(14) . ?
C52 C55 1.477(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.461(12) . ?
C57 C58 1.545(10) . ?
C57 C59 1.533(9) . ?
C57 C60 1.545(9) . ?
C57 C58A 1.540(10) . ?
C57 C59A 1.550(10) . ?
C57 C60A 1.525(9) . ?
C58 H58A 0.9556 . ?
C58 H58B 1.0315 . ?
C58 H58C 0.8898 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.513(11) . ?
C62 C63 1.492(14) . ?
C62 C64 1.504(13) . ?
C62 C65 1.461(15) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.510(10) . ?
C67 C68 1.399(16) . ?
C67 C69 1.474(14) . ?
C67 C70 1.561(15) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.514(11) . ?
C72 C73 1.513(14) . ?
C72 C74 1.497(14) . ?
C72 C75 1.554(13) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9798 . ?
C18 H18C 0.9802 . ?

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
Mn6 Mn1 Ca1 67.30(4) . . ?
Mn6 Mn1 Ca2 66.93(4) . . ?
Ca2 Mn1 Ca1 61.58(4) . . ?
O1 Mn1 Mn6 134.97(14) . . ?
O1 Mn1 Ca1 136.75(14) . . ?
O1 Mn1 Ca2 91.16(14) . . ?
O1 Mn1 O4 89.88(19) . . ?
O1 Mn1 O20 88.44(18) . . ?
O4 Mn1 Mn6 133.70(14) . . ?
O4 Mn1 Ca1 88.43(13) . . ?
O4 Mn1 Ca2 135.25(13) . . ?
O4 Mn1 O20 88.36(18) . . ?
O20 Mn1 Mn6 83.10(12) . . ?
O20 Mn1 Ca1 134.67(13) . . ?
O20 Mn1 Ca2 136.39(13) . . ?
O25 Mn1 Mn6 42.97(13) . . ?
O25 Mn1 Ca1 91.50(13) . . ?
O25 Mn1 Ca2 47.64(13) . . ?
O25 Mn1 O1 92.93(19) . . ?
O25 Mn1 O4 175.96(19) . . ?
O25 Mn1 O20 88.82(18) . . ?
O26 Mn1 Mn6 93.70(13) . . ?
O26 Mn1 Ca1 42.87(13) . . ?
O26 Mn1 Ca2 41.79(13) . . ?
O26 Mn1 O1 94.19(18) . . ?
O26 Mn1 O4 93.53(19) . . ?
O26 Mn1 O20 176.76(17) . . ?
O26 Mn1 O25 89.16(19) . . ?
O26 Mn1 O31 89.44(18) . . ?
O31 Mn1 Mn6 42.68(13) . . ?
O31 Mn1 Ca1 47.07(13) . . ?
O31 Mn1 Ca2 90.29(13) . . ?
O31 Mn1 O1 175.92(19) . . ?
O31 Mn1 O4 91.77(19) . . ?
O31 Mn1 O20 87.87(18) . . ?
O31 Mn1 O25 85.23(18) . . ?
Mn3 Mn2 Ca1 67.45(4) . . ?
Mn3 Mn2 Ca2 67.00(4) . . ?
Ca2 Mn2 Ca1 61.83(4) . . ?
O2 Mn2 Mn3 134.78(15) . . ?
O2 Mn2 Ca1 136.80(14) . . ?
O2 Mn2 Ca2 90.96(14) . . ?
O2 Mn2 O6 87.77(19) . . ?
O3 Mn2 Mn3 134.40(15) . . ?
O3 Mn2 Ca1 89.26(14) . . ?
O3 Mn2 Ca2 135.87(13) . . ?
O3 Mn2 O2 89.2(2) . . ?
O3 Mn2 O6 87.99(19) . . ?
O6 Mn2 Mn3 83.37(13) . . ?
O6 Mn2 Ca1 135.29(14) . . ?
O6 Mn2 Ca2 136.11(14) . . ?
O26 Mn2 Mn3 94.34(13) . . ?
O26 Mn2 Ca1 43.18(13) . . ?
O26 Mn2 Ca2 42.36(14) . . ?
O26 Mn2 O2 93.88(18) . . ?
O26 Mn2 O3 93.61(19) . . ?
O26 Mn2 O6 177.71(18) . . ?
O26 Mn2 O27 89.41(18) . . ?
O27 Mn2 Mn3 43.20(12) . . ?
O27 Mn2 Ca1 91.59(13) . . ?
O27 Mn2 Ca2 47.28(12) . . ?
O27 Mn2 O2 92.6(2) . . ?
O27 Mn2 O3 176.38(18) . . ?
O27 Mn2 O6 88.94(19) . . ?
O28 Mn2 Mn3 41.74(14) . . ?
O28 Mn2 Ca1 47.23(13) . . ?
O28 Mn2 Ca2 89.79(13) . . ?
O28 Mn2 O2 175.2(2) . . ?
O28 Mn2 O3 93.5(2) . . ?
O28 Mn2 O6 88.43(19) . . ?
O28 Mn2 O26 89.83(18) . . ?
O28 Mn2 O27 84.49(19) . . ?
Mn2 Mn3 Ca1 67.32(4) . . ?
Mn2 Mn3 Ca2 66.82(4) . . ?
Ca2 Mn3 Ca1 61.76(4) . . ?
O5 Mn3 Mn2 83.57(13) . . ?
O5 Mn3 Ca1 134.89(14) . . ?
O5 Mn3 Ca2 136.58(13) . . ?
O9 Mn3 Mn2 134.57(14) . . ?
O9 Mn3 Ca1 89.25(14) . . ?
O9 Mn3 Ca2 135.71(13) . . ?
O9 Mn3 O5 87.69(18) . . ?
O9 Mn3 O13 89.18(18) . . ?
O13 Mn3 Mn2 134.76(13) . . ?
O13 Mn3 Ca1 136.59(13) . . ?
O13 Mn3 Ca2 90.83(13) . . ?
O13 Mn3 O5 88.37(18) . . ?
O27 Mn3 Mn2 43.21(14) . . ?
O27 Mn3 Ca1 91.49(13) . . ?
O27 Mn3 Ca2 47.15(12) . . ?
O27 Mn3 O5 89.51(18) . . ?
O27 Mn3 O9 176.70(18) . . ?
O27 Mn3 O13 92.49(19) . . ?
O28 Mn3 Mn2 41.84(13) . . ?
O28 Mn3 Ca1 47.12(13) . . ?
O28 Mn3 Ca2 89.70(13) . . ?
O28 Mn3 O5 88.19(18) . . ?
O28 Mn3 O9 93.56(19) . . ?
O28 Mn3 O13 175.51(18) . . ?
O28 Mn3 O27 84.60(19) . . ?
O28 Mn3 O29 89.71(19) . . ?
O29 Mn3 Mn2 94.11(13) . . ?
O29 Mn3 Ca1 43.18(14) . . ?
O29 Mn3 Ca2 42.25(12) . . ?
O29 Mn3 O5 177.62(18) . . ?
O29 Mn3 O9 93.56(18) . . ?
O29 Mn3 O13 93.68(18) . . ?
O29 Mn3 O27 89.18(17) . . ?
Mn5 Mn4 Ca1 66.78(4) . . ?
Mn5 Mn4 Ca2 66.57(3) . . ?
Ca2 Mn4 Ca1 61.90(4) . . ?
O10 Mn4 Mn5 134.60(13) . . ?
O10 Mn4 Ca1 89.25(13) . . ?
O10 Mn4 Ca2 135.63(13) . . ?
O10 Mn4 O14 88.76(18) . . ?
O10 Mn4 O15 87.79(17) . . ?
O14 Mn4 Mn5 135.26(13) . . ?
O14 Mn4 Ca1 136.91(12) . . ?
O14 Mn4 Ca2 91.13(12) . . ?
O15 Mn4 Mn5 83.41(12) . . ?
O15 Mn4 Ca1 133.92(13) . . ?
O15 Mn4 Ca2 136.57(12) . . ?
O15 Mn4 O14 89.00(17) . . ?
O29 Mn4 Mn5 93.50(13) . . ?
O29 Mn4 Ca1 43.72(14) . . ?
O29 Mn4 Ca2 41.66(13) . . ?
O29 Mn4 O10 94.06(18) . . ?
O29 Mn4 O14 93.55(18) . . ?
O29 Mn4 O15 176.88(18) . . ?
O29 Mn4 O32 89.32(19) . . ?
O29 Mn4 O33 88.86(18) . . ?
O32 Mn4 Mn5 41.89(13) . . ?
O32 Mn4 Ca1 46.26(13) . . ?
O32 Mn4 Ca2 89.34(13) . . ?
O32 Mn4 O10 93.54(18) . . ?
O32 Mn4 O14 176.19(18) . . ?
O32 Mn4 O15 88.06(18) . . ?
O32 Mn4 O33 84.46(19) . . ?
O33 Mn4 Mn5 43.00(14) . . ?
O33 Mn4 Ca1 91.47(14) . . ?
O33 Mn4 Ca2 47.42(13) . . ?
O33 Mn4 O10 176.45(18) . . ?
O33 Mn4 O14 93.08(19) . . ?
O33 Mn4 O15 89.20(17) . . ?
Mn4 Mn5 Ca1 67.32(4) . . ?
Mn4 Mn5 Ca2 67.12(3) . . ?
Ca2 Mn5 Ca1 62.18(4) . . ?
O11 Mn5 Mn4 134.67(13) . . ?
O11 Mn5 Ca1 89.46(13) . . ?
O11 Mn5 Ca2 135.94(13) . . ?
O11 Mn5 O16 87.11(18) . . ?
O11 Mn5 O18 88.99(18) . . ?
O16 Mn5 Mn4 83.56(13) . . ?
O16 Mn5 Ca1 134.43(13) . . ?
O16 Mn5 Ca2 136.92(14) . . ?
O16 Mn5 O18 88.30(17) . . ?
O18 Mn5 Mn4 134.69(14) . . ?
O18 Mn5 Ca1 137.08(13) . . ?
O18 Mn5 Ca2 90.74(13) . . ?
O30 Mn5 Mn4 94.54(13) . . ?
O30 Mn5 Ca1 44.17(13) . . ?
O30 Mn5 Ca2 41.95(13) . . ?
O30 Mn5 O11 94.09(18) . . ?
O30 Mn5 O16 178.09(18) . . ?
O30 Mn5 O18 93.21(18) . . ?
O30 Mn5 O32 90.18(18) . . ?
O30 Mn5 O33 89.59(18) . . ?
O32 Mn5 Mn4 41.85(13) . . ?
O32 Mn5 Ca1 46.65(13) . . ?
O32 Mn5 Ca2 89.77(13) . . ?
O32 Mn5 O11 93.76(18) . . ?
O32 Mn5 O16 88.26(17) . . ?
O32 Mn5 O18 175.48(19) . . ?
O32 Mn5 O33 84.15(18) . . ?
O33 Mn5 Mn4 42.72(13) . . ?
O33 Mn5 Ca1 91.74(13) . . ?
O33 Mn5 Ca2 47.86(13) . . ?
O33 Mn5 O11 175.79(18) . . ?
O33 Mn5 O16 89.16(18) . . ?
O33 Mn5 O18 92.86(19) . . ?
Mn1 Mn6 Ca1 67.38(4) . . ?
Mn1 Mn6 Ca2 66.92(3) . . ?
Ca2 Mn6 Ca1 61.59(4) . . ?
O12 Mn6 Mn1 134.94(13) . . ?
O12 Mn6 Ca1 89.62(13) . . ?
O12 Mn6 Ca2 135.64(13) . . ?
O12 Mn6 O17 89.32(17) . . ?
O12 Mn6 O19 87.70(18) . . ?
O17 Mn6 Mn1 134.32(13) . . ?
O17 Mn6 Ca1 136.13(13) . . ?
O17 Mn6 Ca2 90.18(13) . . ?
O17 Mn6 O19 88.79(17) . . ?
O19 Mn6 Mn1 83.47(12) . . ?
O19 Mn6 Ca1 134.97(13) . . ?
O19 Mn6 Ca2 136.63(13) . . ?
O25 Mn6 Mn1 42.76(13) . . ?
O25 Mn6 Ca1 91.44(13) . . ?
O25 Mn6 Ca2 47.68(13) . . ?
O25 Mn6 O12 176.31(19) . . ?
O25 Mn6 O17 92.36(18) . . ?
O25 Mn6 O19 89.05(18) . . ?
O30 Mn6 Mn1 93.43(13) . . ?
O30 Mn6 Ca1 42.84(13) . . ?
O30 Mn6 Ca2 41.43(13) . . ?
O30 Mn6 O12 94.35(18) . . ?
O30 Mn6 O17 93.56(18) . . ?
O30 Mn6 O19 176.89(18) . . ?
O30 Mn6 O25 88.82(18) . . ?
O30 Mn6 O31 89.41(18) . . ?
O31 Mn6 Mn1 42.57(13) . . ?
O31 Mn6 Ca1 47.15(13) . . ?
O31 Mn6 Ca2 90.23(14) . . ?
O31 Mn6 O12 93.21(18) . . ?
O31 Mn6 O17 175.94(18) . . ?
O31 Mn6 O19 88.14(18) . . ?
O31 Mn6 O25 84.92(19) . . ?
Mn5 Ca1 Mn4 45.89(3) . . ?
O7 Ca1 Mn4 93.10(15) . . ?
O7 Ca1 Mn5 117.96(15) . . ?
O7 Ca1 O26 138.74(18) . . ?
O7 Ca1 O28 82.18(18) . . ?
O7 Ca1 O29 102.45(18) . . ?
O7 Ca1 O30 147.66(18) . . ?
O7 Ca1 O31 137.68(19) . . ?
O7 Ca1 O32 88.76(17) . . ?
O7 Ca1 C16 28.2(2) . . ?
O8 Ca1 Mn4 145.23(16) . . ?
O8 Ca1 Mn5 158.42(17) . . ?
O8 Ca1 O7 55.6(2) . . ?
O8 Ca1 O26 97.86(18) . . ?
O8 Ca1 O28 76.63(19) . . ?
O8 Ca1 O29 134.0(2) . . ?
O8 Ca1 O30 148.45(19) . . ?
O8 Ca1 O31 89.03(18) . . ?
O8 Ca1 O32 142.06(18) . . ?
O8 Ca1 C16 27.7(2) . . ?
O24 Ca1 Mn4 108.41(16) . . ?
O24 Ca1 Mn5 77.52(15) . . ?
O24 Ca1 O7 76.5(2) . . ?
O24 Ca1 O8 80.9(2) . . ?
O24 Ca1 O26 135.13(18) . . ?
O24 Ca1 O28 155.19(19) . . ?
O24 Ca1 O29 137.68(18) . . ?
O24 Ca1 O30 86.43(18) . . ?
O24 Ca1 O31 75.43(18) . . ?
O24 Ca1 O32 77.97(18) . . ?
O24 Ca1 C16 74.2(3) . . ?
O26 Ca1 Mn4 97.82(11) . . ?
O26 Ca1 Mn5 97.51(10) . . ?
O26 Ca1 O28 59.50(13) . . ?
O26 Ca1 O29 72.29(14) . . ?
O26 Ca1 O31 59.71(13) . . ?
O26 Ca1 O32 119.29(15) . . ?
O26 Ca1 C16 121.9(2) . . ?
O28 Ca1 Mn4 85.02(10) . . ?
O28 Ca1 Mn5 124.48(11) . . ?
O28 Ca1 C16 81.0(2) . . ?
O29 Ca1 Mn4 29.55(9) . . ?
O29 Ca1 Mn5 65.63(10) . . ?
O29 Ca1 O28 59.43(13) . . ?
O29 Ca1 O31 119.62(14) . . ?
O29 Ca1 O32 59.73(13) . . ?
O29 Ca1 C16 123.6(2) . . ?
O30 Ca1 Mn4 66.29(10) . . ?
O30 Ca1 Mn5 30.18(9) . . ?
O30 Ca1 O26 71.41(13) . . ?
O30 Ca1 O28 118.32(14) . . ?
O30 Ca1 O29 72.29(14) . . ?
O30 Ca1 O31 59.74(13) . . ?
O30 Ca1 O32 60.61(13) . . ?
O30 Ca1 C16 160.6(2) . . ?
O31 Ca1 Mn4 125.61(11) . . ?
O31 Ca1 Mn5 85.74(10) . . ?
O31 Ca1 O28 114.24(14) . . ?
O31 Ca1 C16 112.4(2) . . ?
O32 Ca1 Mn4 30.57(9) . . ?
O32 Ca1 Mn5 30.81(9) . . ?
O32 Ca1 O28 114.38(14) . . ?
O32 Ca1 O31 115.19(14) . . ?
O32 Ca1 C16 115.1(2) . . ?
C16 Ca1 Mn4 120.87(19) . . ?
C16 Ca1 Mn5 140.62(19) . . ?
Mn2 Ca2 Mn3 46.19(3) . . ?
Mn2 Ca2 Mn5 119.12(4) . . ?
Mn5 Ca2 Mn3 97.04(4) . . ?
O21 Ca2 Mn2 108.68(12) . . ?
O21 Ca2 Mn3 79.51(11) . . ?
O21 Ca2 Mn5 107.81(12) . . ?
O21 Ca2 O22 78.96(15) . . ?
O21 Ca2 O23 77.86(16) . . ?
O21 Ca2 O25 147.43(14) . . ?
O21 Ca2 O27 76.96(15) . . ?
O21 Ca2 O33 76.09(15) . . ?
O22 Ca2 Mn2 79.24(12) . . ?
O22 Ca2 Mn3 107.96(12) . . ?
O22 Ca2 Mn5 154.95(12) . . ?
O22 Ca2 O25 76.20(14) . . ?
O22 Ca2 O27 76.36(14) . . ?
O22 Ca2 O33 147.93(15) . . ?
O23 Ca2 Mn2 155.49(12) . . ?
O23 Ca2 Mn3 154.53(12) . . ?
O23 Ca2 Mn5 79.03(11) . . ?
O23 Ca2 O22 78.97(16) . . ?
O23 Ca2 O25 76.98(15) . . ?
O23 Ca2 O27 147.53(15) . . ?
O23 Ca2 O33 76.37(15) . . ?
O25 Ca2 Mn2 87.04(10) . . ?
O25 Ca2 Mn3 128.26(10) . . ?
O25 Ca2 Mn5 87.29(10) . . ?
O26 Ca2 Mn2 30.18(9) . . ?
O26 Ca2 Mn3 67.34(10) . . ?
O26 Ca2 Mn5 100.03(10) . . ?
O26 Ca2 O21 138.86(16) . . ?
O26 Ca2 O22 88.50(15) . . ?
O26 Ca2 O23 138.09(16) . . ?
O26 Ca2 O25 61.17(13) . . ?
O26 Ca2 O27 61.98(14) . . ?
O26 Ca2 O33 123.57(14) . . ?
O27 Ca2 Mn2 31.94(10) . . ?
O27 Ca2 Mn3 31.85(9) . . ?
O27 Ca2 Mn5 128.42(10) . . ?
O27 Ca2 O25 116.48(14) . . ?
O27 Ca2 O33 116.48(13) . . ?
O29 Ca2 Mn2 67.35(10) . . ?
O29 Ca2 Mn3 30.20(9) . . ?
O29 Ca2 Mn5 66.86(10) . . ?
O29 Ca2 O21 88.34(15) . . ?
O29 Ca2 O22 138.16(15) . . ?
O29 Ca2 O23 137.15(15) . . ?
O29 Ca2 O25 124.23(14) . . ?
O29 Ca2 O26 75.30(14) . . ?
O29 Ca2 O27 61.92(13) . . ?
O29 Ca2 O33 60.91(13) . . ?
O30 Ca2 Mn2 100.53(10) . . ?
O30 Ca2 Mn3 101.14(10) . . ?
O30 Ca2 Mn5 30.05(10) . . ?
O30 Ca2 O21 137.85(15) . . ?
O30 Ca2 O22 137.26(15) . . ?
O30 Ca2 O23 88.04(15) . . ?
O30 Ca2 O25 61.18(13) . . ?
O30 Ca2 O26 74.48(13) . . ?
O30 Ca2 O27 124.43(14) . . ?
O30 Ca2 O29 75.44(14) . . ?
O30 Ca2 O33 61.97(14) . . ?
O33 Ca2 Mn2 127.93(10) . . ?
O33 Ca2 Mn3 86.99(10) . . ?
O33 Ca2 Mn5 32.05(10) . . ?
O33 Ca2 O25 117.07(14) . . ?
C1 O1 Mn1 131.4(4) . . ?
C1 O2 Mn2 131.8(4) . . ?
C6 O3 Mn2 132.1(4) . . ?
C6 O4 Mn1 130.7(4) . . ?
C11 O5 Mn3 123.1(4) . . ?
C11 O6 Mn2 124.1(4) . . ?
C16 O7 Ca1 90.4(5) . . ?
C16 O8 Ca1 91.4(5) . . ?
C21 O9 Mn3 132.3(4) . . ?
C21 O10 Mn4 130.6(4) . . ?
C26 O11 Mn5 131.8(4) . . ?
C26 O12 Mn6 132.1(4) . . ?
C31 O13 Mn3 131.4(4) . . ?
C31 O14 Mn4 131.1(4) . . ?
C36 O15 Mn4 123.4(4) . . ?
C36 O16 Mn5 123.9(4) . . ?
C41 O17 Mn6 130.8(4) . . ?
C41 O18 Mn5 131.1(4) . . ?
C46 O19 Mn6 123.3(4) . . ?
C46 O20 Mn1 124.1(4) . . ?
Ca2 O21 H21A 111.0 . . ?
Ca2 O21 H21B 110.6 . . ?
H21A O21 H21B 108.0 . . ?
Ca2 O22 H22A 109.8 . . ?
Ca2 O22 H22B 115.8 . . ?
H22A O22 H22B 114.0 . . ?
Ca2 O23 H23A 109.7 . . ?
Ca2 O23 H23B 109.4 . . ?
H23A O23 H23B 109.3 . . ?
Ca1 O24 H24A 110.5 . . ?
Ca1 O24 H24B 117.3 . . ?
H24A O24 H24B 106.0 . . ?
Mn1 O25 Mn6 94.27(19) . . ?
Mn1 O25 Ca2 100.74(17) . . ?
Mn6 O25 Ca2 100.54(17) . . ?
Mn1 O26 Mn2 127.6(2) . . ?
Mn1 O26 Ca1 107.86(18) . . ?
Mn1 O26 Ca2 108.50(19) . . ?
Mn2 O26 Ca1 107.26(18) . . ?
Mn2 O26 Ca2 107.46(19) . . ?
Ca2 O26 Ca1 92.46(14) . . ?
Mn2 O27 Ca2 100.78(17) . . ?
Mn3 O27 Mn2 93.6(2) . . ?
Mn3 O27 Ca2 100.99(16) . . ?
Mn2 O28 Ca1 102.49(18) . . ?
Mn3 O28 Mn2 96.4(2) . . ?
Mn3 O28 Ca1 102.73(17) . . ?
Mn3 O29 Ca1 107.21(18) . . ?
Mn3 O29 Ca2 107.55(17) . . ?
Mn4 O29 Mn3 128.1(2) . . ?
Mn4 O29 Ca1 106.74(18) . . ?
Mn4 O29 Ca2 108.91(18) . . ?
Ca2 O29 Ca1 92.44(14) . . ?
Mn5 O30 Ca1 105.65(18) . . ?
Mn5 O30 Ca2 108.00(18) . . ?
Mn6 O30 Mn5 127.8(2) . . ?
Mn6 O30 Ca1 107.92(18) . . ?
Mn6 O30 Ca2 108.99(18) . . ?
Ca2 O30 Ca1 92.74(14) . . ?
Mn1 O31 Mn6 94.75(19) . . ?
Mn1 O31 Ca1 102.19(18) . . ?
Mn6 O31 Ca1 102.00(18) . . ?
Mn4 O32 Mn5 96.26(19) . . ?
Mn4 O32 Ca1 103.17(17) . . ?
Mn5 O32 Ca1 102.54(18) . . ?
Mn4 O33 Mn5 94.27(19) . . ?
Mn4 O33 Ca2 100.96(17) . . ?
Mn5 O33 Ca2 100.09(17) . . ?
C51 O35 H35 109.5 . . ?
C56 O37 H37 109.5 . . ?
C61 O38 H38 109.5 . . ?
C66 O41 H41 109.5 . . ?
C71 O43 H43 109.5 . . ?
O1 C1 O2 125.9(6) . . ?
O1 C1 C2 117.2(6) . . ?
O2 C1 C2 116.7(6) . . ?
C1 C2 C5 109.8(6) . . ?
C3 C2 C1 110.6(6) . . ?
C3 C2 C4 109.2(7) . . ?
C3 C2 C5 112.3(7) . . ?
C4 C2 C1 105.7(6) . . ?
C4 C2 C5 109.1(6) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 126.3(6) . . ?
O3 C6 C7 117.1(6) . . ?
O4 C6 C7 116.5(6) . . ?
C8 C7 C6 110.0(6) . . ?
C8 C7 C9 108.7(7) . . ?
C9 C7 C6 104.2(6) . . ?
C10 C7 C6 110.4(6) . . ?
C10 C7 C8 112.0(7) . . ?
C10 C7 C9 111.3(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 C12 117.6(6) . . ?
O6 C11 O5 125.4(6) . . ?
O6 C11 C12 117.0(6) . . ?
C13 C12 C11 104.1(7) . . ?
C14 C12 C11 109.5(7) . . ?
C14 C12 C13 111.0(10) . . ?
C14 C12 C15 111.0(8) . . ?
C15 C12 C11 110.0(6) . . ?
C15 C12 C13 111.0(10) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 Ca1 61.4(5) . . ?
O7 C16 C17 118.0(8) . . ?
O8 C16 Ca1 60.9(5) . . ?
O8 C16 O7 121.3(9) . . ?
O8 C16 C17 120.8(9) . . ?
C17 C16 Ca1 168.2(7) . . ?
C16 C17 C19 113.2(10) . . ?
C16 C17 C20 106.4(12) . . ?
C16 C17 C18 108.7(15) . . ?
C19 C17 C20 101.0(13) . . ?
C19 C17 C18 93.3(15) . . ?
C18 C17 C20 132.6(18) . . ?
C17 C19 H19A 108.4 . . ?
C17 C19 H19B 110.7 . . ?
C17 C19 H19C 107.5 . . ?
H19A C19 H19B 110.1 . . ?
H19A C19 H19C 108.9 . . ?
H19B C19 H19C 111.2 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C21 O10 126.4(6) . . ?
O9 C21 C22 115.6(6) . . ?
O10 C21 C22 118.0(5) . . ?
C21 C22 C23 107.5(6) . . ?
C21 C22 C24 107.0(6) . . ?
C24 C22 C23 110.3(6) . . ?
C25 C22 C21 112.2(6) . . ?
C25 C22 C23 109.7(6) . . ?
C25 C22 C24 110.1(6) . . ?
C22 C23 H23C 109.5 . . ?
C22 C23 H23D 109.5 . . ?
C22 C23 H23E 109.5 . . ?
H23C C23 H23D 109.5 . . ?
H23C C23 H23E 109.5 . . ?
H23D C23 H23E 109.5 . . ?
C22 C24 H24C 109.5 . . ?
C22 C24 H24D 109.5 . . ?
C22 C24 H24E 109.5 . . ?
H24C C24 H24D 109.5 . . ?
H24C C24 H24E 109.5 . . ?
H24D C24 H24E 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O11 C26 O12 125.5(6) . . ?
O11 C26 C27 118.0(6) . . ?
O12 C26 C27 116.3(6) . . ?
C26 C27 C29 106.0(6) . . ?
C26 C27 C30 109.9(5) . . ?
C28 C27 C26 110.1(6) . . ?
C28 C27 C29 108.9(7) . . ?
C28 C27 C30 110.0(6) . . ?
C30 C27 C29 111.8(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O13 C31 C32 116.9(5) . . ?
O14 C31 O13 126.4(6) . . ?
O14 C31 C32 116.5(5) . . ?
C31 C32 C34 104.3(5) . . ?
C31 C32 C35 110.3(5) . . ?
C33 C32 C31 111.2(6) . . ?
C33 C32 C34 111.5(6) . . ?
C33 C32 C35 110.2(6) . . ?
C35 C32 C34 109.2(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O15 C36 C37 117.9(6) . . ?
O16 C36 O15 125.2(6) . . ?
O16 C36 C37 116.9(6) . . ?
C38 C37 C36 110.5(7) . . ?
C38 C37 C40 112.4(8) . . ?
C39 C37 C36 105.7(7) . . ?
C39 C37 C38 109.1(10) . . ?
C39 C37 C40 107.9(8) . . ?
C40 C37 C36 110.9(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O17 C41 C42 116.5(5) . . ?
O18 C41 O17 127.0(6) . . ?
O18 C41 C42 116.2(6) . . ?
C41 C42 C44 103.9(5) . . ?
C43 C42 C41 110.7(6) . . ?
C43 C42 C44 110.2(6) . . ?
C43 C42 C45 111.8(6) . . ?
C45 C42 C41 110.2(5) . . ?
C45 C42 C44 109.7(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O19 C46 C47 116.2(5) . . ?
O20 C46 O19 125.7(6) . . ?
O20 C46 C47 118.1(5) . . ?
C46 C47 C49 109.0(5) . . ?
C48 C47 C46 106.3(6) . . ?
C48 C47 C49 109.1(6) . . ?
C50 C47 C46 111.0(6) . . ?
C50 C47 C48 112.7(6) . . ?
C50 C47 C49 108.6(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O34 C51 O35 125.8(9) . . ?
O34 C51 C52 118.9(9) . . ?
O35 C51 C52 114.8(8) . . ?
C53 C52 C51 107.1(8) . . ?
C53 C52 C54 109.4(11) . . ?
C54 C52 C51 111.3(7) . . ?
C55 C52 C51 109.1(9) . . ?
C55 C52 C53 112.5(11) . . ?
C55 C52 C54 107.6(10) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O36 C56 O37 120.7(9) . . ?
O36 C56 C57 122.7(9) . . ?
O37 C56 C57 116.2(8) . . ?
C56 C57 C58 113.8(14) . . ?
C56 C57 C59 114.5(10) . . ?
C56 C57 C60 105.5(11) . . ?
C56 C57 C58A 114.5(11) . . ?
C56 C57 C59A 100.7(12) . . ?
C56 C57 C60A 116.8(12) . . ?
C58 C57 C60 110.3(16) . . ?
C59 C57 C58 111.1(16) . . ?
C59 C57 C60 100.6(12) . . ?
C58A C57 C59A 99.5(14) . . ?
C60A C57 C58A 114.5(15) . . ?
C60A C57 C59A 107.9(14) . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 102.9 . . ?
C57 C58 H58C 113.3 . . ?
H58A C58 H58B 104.1 . . ?
H58A C58 H58C 116.3 . . ?
H58B C58 H58C 109.2 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O38 C61 C62 114.1(7) . . ?
O39 C61 O38 123.1(7) . . ?
O39 C61 C62 122.7(7) . . ?
C63 C62 C61 107.5(8) . . ?
C63 C62 C64 109.8(10) . . ?
C64 C62 C61 110.7(7) . . ?
C65 C62 C61 110.9(8) . . ?
C65 C62 C63 114.7(11) . . ?
C65 C62 C64 103.2(11) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O40 C66 O41 123.7(7) . . ?
O40 C66 C67 122.2(7) . . ?
O41 C66 C67 114.0(7) . . ?
C66 C67 C70 107.3(7) . . ?
C68 C67 C66 114.3(9) . . ?
C68 C67 C69 109.6(11) . . ?
C68 C67 C70 111.9(11) . . ?
C69 C67 C66 109.7(7) . . ?
C69 C67 C70 103.5(10) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O42 C71 O43 124.1(7) . . ?
O42 C71 C72 123.4(7) . . ?
O43 C71 C72 112.4(6) . . ?
C71 C72 C75 109.7(7) . . ?
C73 C72 C71 109.3(8) . . ?
C73 C72 C75 108.2(8) . . ?
C74 C72 C71 108.8(8) . . ?
C74 C72 C73 113.4(10) . . ?
C74 C72 C75 107.4(10) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C57 C58A H58D 109.5 . . ?
C57 C58A H58E 109.5 . . ?
C57 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57 C59A H59D 109.5 . . ?
C57 C59A H59E 109.5 . . ?
C57 C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57 C60A H60D 109.5 . . ?
C57 C60A H60E 109.5 . . ?
C57 C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C17 C18 H18A 110.3 . . ?
C17 C18 H18B 112.8 . . ?
C17 C18 H18C 105.1 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O21 H21A O39 0.88 1.97 2.819(7) 161.1 .
O21 H21B O40 0.88 1.96 2.825(7) 169.5 .
O22 H22A O39 0.86 1.99 2.840(7) 168.1 .
O22 H22B O42 0.84 2.06 2.865(7) 160.7 .
O23 H23A O40 0.86 2.00 2.841(7) 166.7 .
O23 H23B O42 0.85 2.01 2.850(7) 168.2 .
O24 H24A O36 0.88 1.90 2.745(9) 160.6 .
O24 H24B O34 0.84 1.91 2.740(9) 167.5 .
O35 H35 O4 0.84 2.65 3.382(7) 146.0 .
O35 H35 O31 0.84 2.02 2.683(6) 135.9 .
O37 H37 O7 0.84 1.77 2.584(9) 163.6 .
O41 H41 O33 0.84 1.81 2.631(6) 163.9 .
O43 H43 O25 0.84 1.86 2.650(6) 156.0 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 Mn6 O25 Ca2 -101.8(2) . . . . ?
Mn1 Mn6 O30 Mn5 -178.5(2) . . . . ?
Mn1 Mn6 O30 Ca1 -50.86(15) . . . . ?
Mn1 Mn6 O30 Ca2 48.61(15) . . . . ?
Mn1 Mn6 O31 Ca1 103.6(2) . . . . ?
Mn1 O1 C1 O2 4.1(11) . . . . ?
Mn1 O1 C1 C2 178.3(5) . . . . ?
Mn1 O4 C6 O3 0.7(10) . . . . ?
Mn1 O4 C6 C7 -175.7(4) . . . . ?
Mn1 O20 C46 O19 7.2(9) . . . . ?
Mn1 O20 C46 C47 -174.6(4) . . . . ?
Mn2 Mn3 O27 Ca2 101.7(2) . . . . ?
Mn2 Mn3 O28 Ca1 -104.4(2) . . . . ?
Mn2 Mn3 O29 Mn4 178.9(3) . . . . ?
Mn2 Mn3 O29 Ca1 50.09(14) . . . . ?
Mn2 Mn3 O29 Ca2 -48.22(16) . . . . ?
Mn2 O2 C1 O1 -3.5(11) . . . . ?
Mn2 O2 C1 C2 -177.7(5) . . . . ?
Mn2 O3 C6 O4 1.1(11) . . . . ?
Mn2 O3 C6 C7 177.5(5) . . . . ?
Mn2 O6 C11 O5 -8.8(10) . . . . ?
Mn2 O6 C11 C12 169.5(5) . . . . ?
Mn3 Mn2 O26 Mn1 179.8(3) . . . . ?
Mn3 Mn2 O26 Ca1 -50.00(16) . . . . ?
Mn3 Mn2 O26 Ca2 48.33(15) . . . . ?
Mn3 Mn2 O27 Ca2 -101.91(19) . . . . ?
Mn3 Mn2 O28 Ca1 104.6(2) . . . . ?
Mn3 O5 C11 O6 7.8(10) . . . . ?
Mn3 O5 C11 C12 -170.5(5) . . . . ?
Mn3 O9 C21 O10 4.0(10) . . . . ?
Mn3 O9 C21 C22 -173.8(4) . . . . ?
Mn3 O13 C31 O14 4.3(9) . . . . ?
Mn3 O13 C31 C32 178.6(4) . . . . ?
Mn4 Mn5 O30 Mn6 178.9(2) . . . . ?
Mn4 Mn5 O30 Ca1 50.45(14) . . . . ?
Mn4 Mn5 O30 Ca2 -47.79(15) . . . . ?
Mn4 Mn5 O32 Ca1 -105.0(2) . . . . ?
Mn4 Mn5 O33 Ca2 101.94(19) . . . . ?
Mn4 O10 C21 O9 -4.9(10) . . . . ?
Mn4 O10 C21 C22 172.9(4) . . . . ?
Mn4 O14 C31 O13 -5.9(9) . . . . ?
Mn4 O14 C31 C32 179.8(4) . . . . ?
Mn4 O15 C36 O16 -9.1(9) . . . . ?
Mn4 O15 C36 C37 170.1(5) . . . . ?
Mn5 Mn4 O29 Mn3 -179.5(3) . . . . ?
Mn5 Mn4 O29 Ca1 -50.55(14) . . . . ?
Mn5 Mn4 O29 Ca2 48.08(16) . . . . ?
Mn5 Mn4 O32 Ca1 104.5(2) . . . . ?
Mn5 Mn4 O33 Ca2 -101.1(2) . . . . ?
Mn5 O11 C26 O12 -1.8(9) . . . . ?
Mn5 O11 C26 C27 -176.1(4) . . . . ?
Mn5 O16 C36 O15 9.3(9) . . . . ?
Mn5 O16 C36 C37 -169.9(5) . . . . ?
Mn5 O18 C41 O17 3.6(10) . . . . ?
Mn5 O18 C41 C42 177.6(4) . . . . ?
Mn6 Mn1 O25 Ca2 101.6(2) . . . . ?
Mn6 Mn1 O26 Mn2 -179.7(3) . . . . ?
Mn6 Mn1 O26 Ca1 50.36(15) . . . . ?
Mn6 Mn1 O26 Ca2 -48.58(15) . . . . ?
Mn6 Mn1 O31 Ca1 -103.4(2) . . . . ?
Mn6 O12 C26 O11 3.0(9) . . . . ?
Mn6 O12 C26 C27 177.3(4) . . . . ?
Mn6 O17 C41 O18 -2.0(10) . . . . ?
Mn6 O17 C41 C42 -176.0(4) . . . . ?
Mn6 O19 C46 O20 -7.1(9) . . . . ?
Mn6 O19 C46 C47 174.6(4) . . . . ?
Ca1 Mn1 O25 Mn6 -53.53(14) . . . . ?
Ca1 Mn1 O25 Ca2 48.06(12) . . . . ?
Ca1 Mn1 O26 Mn2 129.9(4) . . . . ?
Ca1 Mn1 O26 Ca2 -98.9(2) . . . . ?
Ca1 Mn1 O31 Mn6 103.4(2) . . . . ?
Ca1 Mn2 O26 Mn1 -130.2(4) . . . . ?
Ca1 Mn2 O26 Ca2 98.3(2) . . . . ?
Ca1 Mn2 O27 Mn3 53.85(13) . . . . ?
Ca1 Mn2 O27 Ca2 -48.07(12) . . . . ?
Ca1 Mn2 O28 Mn3 -104.6(2) . . . . ?
Ca1 Mn3 O27 Mn2 -53.77(13) . . . . ?
Ca1 Mn3 O27 Ca2 47.94(13) . . . . ?
Ca1 Mn3 O28 Mn2 104.4(2) . . . . ?
Ca1 Mn3 O29 Mn4 128.8(4) . . . . ?
Ca1 Mn3 O29 Ca2 -98.3(2) . . . . ?
Ca1 Mn4 O29 Mn3 -129.0(4) . . . . ?
Ca1 Mn4 O29 Ca2 98.6(2) . . . . ?
Ca1 Mn4 O32 Mn5 -104.5(2) . . . . ?
Ca1 Mn4 O33 Mn5 52.72(14) . . . . ?
Ca1 Mn4 O33 Ca2 -48.43(13) . . . . ?
Ca1 Mn5 O30 Mn6 128.5(3) . . . . ?
Ca1 Mn5 O30 Ca2 -98.2(2) . . . . ?
Ca1 Mn5 O32 Mn4 105.0(2) . . . . ?
Ca1 Mn5 O33 Mn4 -53.03(14) . . . . ?
Ca1 Mn5 O33 Ca2 48.91(12) . . . . ?
Ca1 Mn6 O25 Mn1 53.57(14) . . . . ?
Ca1 Mn6 O25 Ca2 -48.20(13) . . . . ?
Ca1 Mn6 O30 Mn5 -127.6(4) . . . . ?
Ca1 Mn6 O30 Ca2 99.5(2) . . . . ?
Ca1 Mn6 O31 Mn1 -103.6(2) . . . . ?
Ca1 O7 C16 O8 11.7(9) . . . . ?
Ca1 O7 C16 C17 -166.6(8) . . . . ?
Ca1 O8 C16 O7 -11.7(9) . . . . ?
Ca1 O8 C16 C17 166.5(9) . . . . ?
Ca1 C16 C17 C19 99(3) . . . . ?
Ca1 C16 C17 C20 -11(4) . . . . ?
Ca1 C16 C17 C18 -158(3) . . . . ?
Ca2 Mn1 O25 Mn6 -101.6(2) . . . . ?
Ca2 Mn1 O26 Mn2 -131.1(4) . . . . ?
Ca2 Mn1 O26 Ca1 98.9(2) . . . . ?
Ca2 Mn1 O31 Mn6 54.29(15) . . . . ?
Ca2 Mn1 O31 Ca1 -49.09(13) . . . . ?
Ca2 Mn2 O26 Mn1 131.5(4) . . . . ?
Ca2 Mn2 O26 Ca1 -98.3(2) . . . . ?
Ca2 Mn2 O27 Mn3 101.91(19) . . . . ?
Ca2 Mn2 O28 Mn3 -54.36(15) . . . . ?
Ca2 Mn2 O28 Ca1 50.24(13) . . . . ?
Ca2 Mn3 O27 Mn2 -101.7(2) . . . . ?
Ca2 Mn3 O28 Mn2 54.25(15) . . . . ?
Ca2 Mn3 O28 Ca1 -50.14(13) . . . . ?
Ca2 Mn3 O29 Mn4 -132.9(4) . . . . ?
Ca2 Mn3 O29 Ca1 98.3(2) . . . . ?
Ca2 Mn4 O29 Mn3 132.4(4) . . . . ?
Ca2 Mn4 O29 Ca1 -98.6(2) . . . . ?
Ca2 Mn4 O32 Mn5 -54.35(14) . . . . ?
Ca2 Mn4 O32 Ca1 50.13(13) . . . . ?
Ca2 Mn4 O33 Mn5 101.1(2) . . . . ?
Ca2 Mn5 O30 Mn6 -133.3(4) . . . . ?
Ca2 Mn5 O30 Ca1 98.2(2) . . . . ?
Ca2 Mn5 O32 Mn4 54.68(14) . . . . ?
Ca2 Mn5 O32 Ca1 -50.35(13) . . . . ?
Ca2 Mn5 O33 Mn4 -101.94(19) . . . . ?
Ca2 Mn6 O25 Mn1 101.8(2) . . . . ?
Ca2 Mn6 O30 Mn5 132.9(4) . . . . ?
Ca2 Mn6 O30 Ca1 -99.5(2) . . . . ?
Ca2 Mn6 O31 Mn1 -54.29(14) . . . . ?
Ca2 Mn6 O31 Ca1 49.26(13) . . . . ?
O1 Mn1 O25 Mn6 169.51(18) . . . . ?
O1 Mn1 O25 Ca2 -88.90(17) . . . . ?
O1 Mn1 O26 Mn2 -44.1(3) . . . . ?
O1 Mn1 O26 Ca1 -174.01(19) . . . . ?
O1 Mn1 O26 Ca2 87.1(2) . . . . ?
O1 C1 C2 C3 155.1(7) . . . . ?
O1 C1 C2 C4 -86.9(8) . . . . ?
O1 C1 C2 C5 30.6(9) . . . . ?
O2 Mn2 O26 Mn1 44.3(3) . . . . ?
O2 Mn2 O26 Ca1 174.5(2) . . . . ?
O2 Mn2 O26 Ca2 -87.2(2) . . . . ?
O2 Mn2 O27 Mn3 -169.16(18) . . . . ?
O2 Mn2 O27 Ca2 88.93(17) . . . . ?
O2 C1 C2 C3 -30.2(10) . . . . ?
O2 C1 C2 C4 87.9(8) . . . . ?
O2 C1 C2 C5 -154.6(7) . . . . ?
O3 Mn2 O26 Mn1 -45.1(3) . . . . ?
O3 Mn2 O26 Ca1 85.1(2) . . . . ?
O3 Mn2 O26 Ca2 -176.61(19) . . . . ?
O3 Mn2 O28 Mn3 169.68(18) . . . . ?
O3 Mn2 O28 Ca1 -85.73(18) . . . . ?
O3 C6 C7 C8 27.9(9) . . . . ?
O3 C6 C7 C9 -88.5(8) . . . . ?
O3 C6 C7 C10 152.0(7) . . . . ?
O4 Mn1 O26 Mn2 46.1(3) . . . . ?
O4 Mn1 O26 Ca1 -83.9(2) . . . . ?
O4 Mn1 O26 Ca2 177.19(18) . . . . ?
O4 Mn1 O31 Mn6 -170.42(19) . . . . ?
O4 Mn1 O31 Ca1 86.20(18) . . . . ?
O4 C6 C7 C8 -155.4(7) . . . . ?
O4 C6 C7 C9 88.2(8) . . . . ?
O4 C6 C7 C10 -31.3(9) . . . . ?
O5 Mn3 O27 Mn2 81.12(18) . . . . ?
O5 Mn3 O27 Ca2 -177.17(18) . . . . ?
O5 Mn3 O28 Mn2 -82.38(19) . . . . ?
O5 Mn3 O28 Ca1 173.23(18) . . . . ?
O5 C11 C12 C13 94.9(10) . . . . ?
O5 C11 C12 C14 -146.3(8) . . . . ?
O5 C11 C12 C15 -24.1(10) . . . . ?
O6 Mn2 O27 Mn3 -81.44(19) . . . . ?
O6 Mn2 O27 Ca2 176.65(17) . . . . ?
O6 Mn2 O28 Mn3 81.8(2) . . . . ?
O6 Mn2 O28 Ca1 -173.61(19) . . . . ?
O6 C11 C12 C13 -83.5(10) . . . . ?
O6 C11 C12 C14 35.3(11) . . . . ?
O6 C11 C12 C15 157.5(8) . . . . ?
O7 C16 C17 C19 -177.1(11) . . . . ?
O7 C16 C17 C20 72.9(14) . . . . ?
O7 C16 C17 C18 -74.8(18) . . . . ?
O8 C16 C17 C19 4.6(16) . . . . ?
O8 C16 C17 C20 -105.5(14) . . . . ?
O8 C16 C17 C18 106.8(17) . . . . ?
O9 Mn3 O28 Mn2 -169.95(18) . . . . ?
O9 Mn3 O28 Ca1 85.66(18) . . . . ?
O9 Mn3 O29 Mn4 43.7(3) . . . . ?
O9 Mn3 O29 Ca1 -85.09(19) . . . . ?
O9 Mn3 O29 Ca2 176.59(19) . . . . ?
O9 C21 C22 C23 -52.3(8) . . . . ?
O9 C21 C22 C24 66.2(7) . . . . ?
O9 C21 C22 C25 -173.0(6) . . . . ?
O10 Mn4 O29 Mn3 -44.3(3) . . . . ?
O10 Mn4 O29 Ca1 84.65(19) . . . . ?
O10 Mn4 O29 Ca2 -176.72(19) . . . . ?
O10 Mn4 O32 Mn5 169.96(18) . . . . ?
O10 Mn4 O32 Ca1 -85.56(18) . . . . ?
O10 C21 C22 C23 129.7(7) . . . . ?
O10 C21 C22 C24 -111.8(7) . . . . ?
O10 C21 C22 C25 9.0(9) . . . . ?
O11 Mn5 O30 Mn6 43.5(3) . . . . ?
O11 Mn5 O30 Ca1 -85.01(19) . . . . ?
O11 Mn5 O30 Ca2 176.76(18) . . . . ?
O11 Mn5 O32 Mn4 -169.27(18) . . . . ?
O11 Mn5 O32 Ca1 85.70(18) . . . . ?
O11 C26 C27 C28 -20.7(9) . . . . ?
O11 C26 C27 C29 97.0(8) . . . . ?
O11 C26 C27 C30 -142.0(6) . . . . ?
O12 Mn6 O30 Mn5 -42.9(3) . . . . ?
O12 Mn6 O30 Ca1 84.73(19) . . . . ?
O12 Mn6 O30 Ca2 -175.81(18) . . . . ?
O12 Mn6 O31 Mn1 169.96(18) . . . . ?
O12 Mn6 O31 Ca1 -86.49(18) . . . . ?
O12 C26 C27 C28 164.6(6) . . . . ?
O12 C26 C27 C29 -77.8(8) . . . . ?
O12 C26 C27 C30 43.2(8) . . . . ?
O13 Mn3 O27 Mn2 169.46(17) . . . . ?
O13 Mn3 O27 Ca2 -88.82(18) . . . . ?
O13 Mn3 O29 Mn4 -45.7(3) . . . . ?
O13 Mn3 O29 Ca1 -174.50(18) . . . . ?
O13 Mn3 O29 Ca2 87.2(2) . . . . ?
O13 C31 C32 C33 155.6(6) . . . . ?
O13 C31 C32 C34 -84.1(6) . . . . ?
O13 C31 C32 C35 33.0(8) . . . . ?
O14 Mn4 O29 Mn3 44.7(3) . . . . ?
O14 Mn4 O29 Ca1 173.66(17) . . . . ?
O14 Mn4 O29 Ca2 -87.71(19) . . . . ?
O14 Mn4 O33 Mn5 -170.14(17) . . . . ?
O14 Mn4 O33 Ca2 88.71(17) . . . . ?
O14 C31 C32 C33 -29.6(8) . . . . ?
O14 C31 C32 C34 90.7(6) . . . . ?
O14 C31 C32 C35 -152.2(6) . . . . ?
O15 Mn4 O32 Mn5 82.29(18) . . . . ?
O15 Mn4 O32 Ca1 -173.23(18) . . . . ?
O15 Mn4 O33 Mn5 -81.19(18) . . . . ?
O15 Mn4 O33 Ca2 177.66(18) . . . . ?
O15 C36 C37 C38 -35.1(11) . . . . ?
O15 C36 C37 C39 82.9(9) . . . . ?
O15 C36 C37 C40 -160.4(7) . . . . ?
O16 Mn5 O32 Mn4 -82.28(19) . . . . ?
O16 Mn5 O32 Ca1 172.69(18) . . . . ?
O16 Mn5 O33 Mn4 81.40(18) . . . . ?
O16 Mn5 O33 Ca2 -176.66(16) . . . . ?
O16 C36 C37 C38 144.2(9) . . . . ?
O16 C36 C37 C39 -97.8(8) . . . . ?
O16 C36 C37 C40 18.9(10) . . . . ?
O17 Mn6 O25 Mn1 -170.15(18) . . . . ?
O17 Mn6 O25 Ca2 88.08(17) . . . . ?
O17 Mn6 O30 Mn5 46.7(3) . . . . ?
O17 Mn6 O30 Ca1 174.32(17) . . . . ?
O17 Mn6 O30 Ca2 -86.22(19) . . . . ?
O17 C41 C42 C43 -153.5(6) . . . . ?
O17 C41 C42 C44 88.2(7) . . . . ?
O17 C41 C42 C45 -29.3(8) . . . . ?
O18 Mn5 O30 Mn6 -45.7(3) . . . . ?
O18 Mn5 O30 Ca1 -174.23(18) . . . . ?
O18 Mn5 O30 Ca2 87.5(2) . . . . ?
O18 Mn5 O33 Mn4 169.65(18) . . . . ?
O18 Mn5 O33 Ca2 -88.41(17) . . . . ?
O18 C41 C42 C43 31.9(8) . . . . ?
O18 C41 C42 C44 -86.5(7) . . . . ?
O18 C41 C42 C45 156.1(6) . . . . ?
O19 Mn6 O25 Mn1 -81.40(18) . . . . ?
O19 Mn6 O25 Ca2 176.83(17) . . . . ?
O19 Mn6 O31 Mn1 82.37(19) . . . . ?
O19 Mn6 O31 Ca1 -174.08(18) . . . . ?
O19 C46 C47 C48 77.2(7) . . . . ?
O19 C46 C47 C49 -40.3(8) . . . . ?
O19 C46 C47 C50 -159.9(6) . . . . ?
O20 Mn1 O25 Mn6 81.13(18) . . . . ?
O20 Mn1 O25 Ca2 -177.28(17) . . . . ?
O20 Mn1 O31 Mn6 -82.12(19) . . . . ?
O20 Mn1 O31 Ca1 174.49(17) . . . . ?
O20 C46 C47 C48 -101.2(7) . . . . ?
O20 C46 C47 C49 141.2(6) . . . . ?
O20 C46 C47 C50 21.6(9) . . . . ?
O25 Mn1 O26 Mn2 -136.9(3) . . . . ?
O25 Mn1 O26 Ca1 93.12(19) . . . . ?
O25 Mn1 O26 Ca2 -5.82(19) . . . . ?
O25 Mn1 O31 Mn6 6.87(18) . . . . ?
O25 Mn1 O31 Ca1 -96.52(18) . . . . ?
O25 Mn6 O30 Mn5 139.0(3) . . . . ?
O25 Mn6 O30 Ca1 -93.39(19) . . . . ?
O25 Mn6 O30 Ca2 6.07(19) . . . . ?
O25 Mn6 O31 Mn1 -6.85(18) . . . . ?
O25 Mn6 O31 Ca1 96.71(18) . . . . ?
O26 Mn1 O25 Mn6 -96.34(19) . . . . ?
O26 Mn1 O25 Ca2 5.25(17) . . . . ?
O26 Mn1 O31 Mn6 96.07(19) . . . . ?
O26 Mn1 O31 Ca1 -7.31(18) . . . . ?
O26 Mn2 O27 Mn3 96.98(18) . . . . ?
O26 Mn2 O27 Ca2 -4.93(17) . . . . ?
O26 Mn2 O28 Mn3 -96.7(2) . . . . ?
O26 Mn2 O28 Ca1 7.88(19) . . . . ?
O27 Mn2 O26 Mn1 136.9(3) . . . . ?
O27 Mn2 O26 Ca1 -92.95(19) . . . . ?
O27 Mn2 O26 Ca2 5.38(19) . . . . ?
O27 Mn2 O28 Mn3 -7.29(18) . . . . ?
O27 Mn2 O28 Ca1 97.30(18) . . . . ?
O27 Mn3 O28 Mn2 7.29(18) . . . . ?
O27 Mn3 O28 Ca1 -97.09(18) . . . . ?
O27 Mn3 O29 Mn4 -138.1(3) . . . . ?
O27 Mn3 O29 Ca1 93.06(19) . . . . ?
O27 Mn3 O29 Ca2 -5.3(2) . . . . ?
O28 Mn2 O26 Mn1 -138.6(3) . . . . ?
O28 Mn2 O26 Ca1 -8.5(2) . . . . ?
O28 Mn2 O26 Ca2 89.9(2) . . . . ?
O28 Mn2 O27 Mn3 7.09(17) . . . . ?
O28 Mn2 O27 Ca2 -94.82(18) . . . . ?
O28 Mn3 O27 Mn2 -7.11(17) . . . . ?
O28 Mn3 O27 Ca2 94.61(18) . . . . ?
O28 Mn3 O29 Mn4 137.2(3) . . . . ?
O28 Mn3 O29 Ca1 8.45(19) . . . . ?
O28 Mn3 O29 Ca2 -89.9(2) . . . . ?
O29 Mn3 O27 Mn2 -96.89(19) . . . . ?
O29 Mn3 O27 Ca2 4.83(18) . . . . ?
O29 Mn3 O28 Mn2 96.50(19) . . . . ?
O29 Mn3 O28 Ca1 -7.89(18) . . . . ?
O29 Mn4 O32 Mn5 -96.01(19) . . . . ?
O29 Mn4 O32 Ca1 8.46(18) . . . . ?
O29 Mn4 O33 Mn5 96.36(19) . . . . ?
O29 Mn4 O33 Ca2 -4.78(18) . . . . ?
O30 Mn5 O32 Mn4 96.62(19) . . . . ?
O30 Mn5 O32 Ca1 -8.41(18) . . . . ?
O30 Mn5 O33 Mn4 -97.16(18) . . . . ?
O30 Mn5 O33 Ca2 4.78(17) . . . . ?
O30 Mn6 O25 Mn1 96.33(19) . . . . ?
O30 Mn6 O25 Ca2 -5.43(17) . . . . ?
O30 Mn6 O31 Mn1 -95.71(19) . . . . ?
O30 Mn6 O31 Ca1 7.84(18) . . . . ?
O31 Mn1 O25 Mn6 -6.83(18) . . . . ?
O31 Mn1 O25 Ca2 94.76(18) . . . . ?
O31 Mn1 O26 Mn2 137.8(3) . . . . ?
O31 Mn1 O26 Ca1 7.87(19) . . . . ?
O31 Mn1 O26 Ca2 -91.07(19) . . . . ?
O31 Mn6 O25 Mn1 6.82(18) . . . . ?
O31 Mn6 O25 Ca2 -94.95(18) . . . . ?
O31 Mn6 O30 Mn5 -136.1(3) . . . . ?
O31 Mn6 O30 Ca1 -8.45(19) . . . . ?
O31 Mn6 O30 Ca2 91.01(19) . . . . ?
O32 Mn4 O29 Mn3 -137.8(3) . . . . ?
O32 Mn4 O29 Ca1 -8.85(19) . . . . ?
O32 Mn4 O29 Ca2 89.8(2) . . . . ?
O32 Mn4 O33 Mn5 6.94(17) . . . . ?
O32 Mn4 O33 Ca2 -94.21(18) . . . . ?
O32 Mn5 O30 Mn6 137.3(3) . . . . ?
O32 Mn5 O30 Ca1 8.78(19) . . . . ?
O32 Mn5 O30 Ca2 -89.46(19) . . . . ?
O32 Mn5 O33 Mn4 -6.94(17) . . . . ?
O32 Mn5 O33 Ca2 95.00(17) . . . . ?
O33 Mn4 O29 Mn3 137.7(3) . . . . ?
O33 Mn4 O29 Ca1 -93.33(19) . . . . ?
O33 Mn4 O29 Ca2 5.3(2) . . . . ?
O33 Mn4 O32 Mn5 -7.09(18) . . . . ?
O33 Mn4 O32 Ca1 97.39(18) . . . . ?
O33 Mn5 O30 Mn6 -138.6(3) . . . . ?
O33 Mn5 O30 Ca1 92.93(18) . . . . ?
O33 Mn5 O30 Ca2 -5.31(19) . . . . ?
O33 Mn5 O32 Mn4 7.05(18) . . . . ?
O33 Mn5 O32 Ca1 -97.97(18) . . . . ?
O34 C51 C52 C53 76.6(13) . . . . ?
O34 C51 C52 C54 -163.9(10) . . . . ?
O34 C51 C52 C55 -45.4(13) . . . . ?
O35 C51 C52 C53 -96.0(11) . . . . ?
O35 C51 C52 C54 23.5(12) . . . . ?
O35 C51 C52 C55 142.0(10) . . . . ?
O36 C56 C57 C58 -30(2) . . . . ?
O36 C56 C57 C59 -159.8(12) . . . . ?
O36 C56 C57 C60 90.6(14) . . . . ?
O36 C56 C57 C58A 3.2(18) . . . . ?
O36 C56 C57 C59A -102.4(14) . . . . ?
O36 C56 C57 C60A 141.1(15) . . . . ?
O37 C56 C57 C58 157.5(16) . . . . ?
O37 C56 C57 C59 28.1(15) . . . . ?
O37 C56 C57 C60 -81.5(13) . . . . ?
O37 C56 C57 C58A -168.8(13) . . . . ?
O37 C56 C57 C59A 85.5(13) . . . . ?
O37 C56 C57 C60A -30.9(16) . . . . ?
O38 C61 C62 C63 72.4(11) . . . . ?
O38 C61 C62 C64 -47.6(11) . . . . ?
O38 C61 C62 C65 -161.5(10) . . . . ?
O39 C61 C62 C63 -108.7(11) . . . . ?
O39 C61 C62 C64 131.4(9) . . . . ?
O39 C61 C62 C65 17.5(14) . . . . ?
O40 C66 C67 C68 7.7(15) . . . . ?
O40 C66 C67 C69 131.2(10) . . . . ?
O40 C66 C67 C70 -117.0(10) . . . . ?
O41 C66 C67 C68 -175.9(12) . . . . ?
O41 C66 C67 C69 -52.3(11) . . . . ?
O41 C66 C67 C70 59.4(10) . . . . ?
O42 C71 C72 C73 110.1(10) . . . . ?
O42 C71 C72 C74 -14.2(15) . . . . ?
O42 C71 C72 C75 -131.4(9) . . . . ?
O43 C71 C72 C73 -67.7(10) . . . . ?
O43 C71 C72 C74 168.1(10) . . . . ?
O43 C71 C72 C75 50.9(10) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.000 329 123 'disordered hexane'
2 0.187 0.742 0.703 14 2 ' '
3 0.500 0.500 0.500 251 91 'disordered hexane'
4 0.472 0.143 0.776 8 0 ' '
5 0.528 0.857 0.223 8 0 ' '
6 0.812 0.258 0.297 14 2 ' '

_chemical_properties_physical    'Moisture-sensitive, Hygroscopic, Efflorescent'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ComplexB
_database_code_depnum_ccdc_archive 'CCDC 1039346'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;
_audit_creation_date             2014-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H104 Ca2 Mn6 O34, 3(C5 H10 O2), C4 H8 O2'
_chemical_formula_sum            'C73 H142 Ca2 Mn6 O42'
_chemical_formula_weight         2101.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.486(5)
_cell_length_b                   30.822(6)
_cell_length_c                   26.925(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.39(2)
_cell_angle_gamma                90
_cell_volume                     20734(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    32531
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4801
_cell_measurement_theta_min      1.3213
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.50483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8848
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.203
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            70319
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.039
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             24124
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0105
_diffrn_orient_matrix_UB_12      -0.0209
_diffrn_orient_matrix_UB_13      -0.0317
_diffrn_orient_matrix_UB_21      -0.0108
_diffrn_orient_matrix_UB_22      -0.0238
_diffrn_orient_matrix_UB_23      0.0193
_diffrn_orient_matrix_UB_31      -0.0411
_diffrn_orient_matrix_UB_32      0.0022
_diffrn_orient_matrix_UB_33      -0.0203
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19570
_reflns_number_total             23662
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
'XS (Sheldrick, 2008)' 
;
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         23662
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.1067
_refine_ls_restrained_S_all      1.277
_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)+(0.0246P)²+123.6285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1914
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C63-C62
 1.54 with sigma of 0.01
 C29-C28 = C29-C27 = C29-C27A = C29-C26 = C29-C26A = C29-C28A
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C27A \\sim C28A \\sim C26A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C28 \\sim C29 \\sim C26 \\sim C60 \\sim O37 \\sim C61 \\sim O38 \\sim C62 \\sim
C63 \\sim C51 \\sim C52 \\sim O31 \\sim C53 \\sim C54 \\sim C48 \\sim C46 \\sim
C47 \\sim C49 \\sim C64 \\sim C65 \\sim C66 \\sim C70 \\sim C71 \\sim C69:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(O37) \\sim Ueq, Uanis(O38)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C70) \\sim Ueq,
Uanis(C71) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(O31) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
: with sigma of 0.005 and sigma for terminal atoms of 0.02
4. Others
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
5.a Rotating group:
 O32(H32A,H32B), O33(H33A,H33B), O34(H34A,H34B)
5.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C62(H62A,H62B)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C32(H32C,
 H32D,H32E), C33(H33C,H33D,H33E), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C51(H51A,
 H51B,H51C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C),
 C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C26A(H26D,H26E,
 H26F), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C)
5.d Idealised tetrahedral OH refined as rotating group:
 O35(H35), O40(H40), O41(H41)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.44683(3) 0.65150(3) 0.62921(3) 0.02716(18) Uani 1 1 d . . . . .
Mn2 Mn 0.53867(3) 0.60627(3) 0.64800(3) 0.02642(18) Uani 1 1 d . . . . .
Mn3 Mn 0.62831(3) 0.60778(3) 0.76486(3) 0.02663(18) Uani 1 1 d . . . . .
Mn4 Mn 0.60930(3) 0.65229(3) 0.84356(3) 0.02738(18) Uani 1 1 d . . . . .
Mn5 Mn 0.49710(3) 0.70461(3) 0.82120(3) 0.02696(18) Uani 1 1 d . . . . .
Mn6 Mn 0.42292(3) 0.70436(3) 0.72359(3) 0.02797(18) Uani 1 1 d . . . . .
Ca1 Ca 0.55557(5) 0.70322(4) 0.72171(5) 0.0365(3) Uani 1 1 d . . . . .
Ca2 Ca 0.49421(4) 0.60833(3) 0.75453(4) 0.0264(2) Uani 1 1 d . . . . .
O1 O 0.37325(14) 0.63624(12) 0.62276(15) 0.0334(9) Uani 1 1 d . . . . .
O2 O 0.35647(14) 0.67128(12) 0.68897(16) 0.0334(9) Uani 1 1 d . . . . .
O3 O 0.42210(16) 0.70820(13) 0.59888(16) 0.0379(10) Uani 1 1 d . . . . .
O4 O 0.40166(16) 0.74419(12) 0.66283(16) 0.0363(9) Uani 1 1 d . . . . .
O5 O 0.38248(15) 0.74092(12) 0.75718(16) 0.0344(9) Uani 1 1 d . . . . .
O6 O 0.44441(15) 0.74097(12) 0.83863(16) 0.0328(9) Uani 1 1 d . . . . .
O7 O 0.55247(15) 0.74473(12) 0.86226(16) 0.0350(9) Uani 1 1 d . . . . .
O8 O 0.63024(15) 0.70915(12) 0.87623(16) 0.0362(9) Uani 1 1 d . . . . .
O9 O 0.50598(15) 0.67235(12) 0.88627(15) 0.0322(9) Uani 1 1 d . . . . .
O10 O 0.58395(15) 0.63668(12) 0.90285(15) 0.0324(9) Uani 1 1 d . . . . .
O11 O 0.68150(15) 0.63144(13) 0.88500(15) 0.0361(9) Uani 1 1 d . . . . .
O12 O 0.69724(15) 0.59466(13) 0.81893(15) 0.0356(9) Uani 1 1 d . . . . .
O13 O 0.66834(15) 0.61839(13) 0.71609(16) 0.0350(9) Uani 1 1 d . . . . .
O14 O 0.60567(15) 0.61689(13) 0.63512(15) 0.0354(9) Uani 1 1 d . . . . .
O15 O 0.62285(15) 0.54623(12) 0.74402(15) 0.0321(9) Uani 1 1 d . . . . .
O16 O 0.55983(15) 0.54465(12) 0.66346(14) 0.0311(9) Uani 1 1 d . . . . .
O17 O 0.50805(15) 0.59158(13) 0.57297(14) 0.0325(9) Uani 1 1 d . . . . .
O18 O 0.43138(14) 0.62974(12) 0.55700(14) 0.0320(9) Uani 1 1 d . . . . .
O19 O 0.46372(13) 0.67070(11) 0.69657(14) 0.0262(8) Uani 1 1 d . . . . .
O20 O 0.48279(14) 0.73486(11) 0.75995(14) 0.0284(8) Uani 1 1 d . . . . .
O21 O 0.44133(13) 0.66903(11) 0.78276(14) 0.0270(8) Uani 1 1 d . . . . .
O22 O 0.54343(13) 0.67034(11) 0.80210(14) 0.0254(8) Uani 1 1 d . . . . .
O23 O 0.63458(14) 0.66316(12) 0.78935(15) 0.0296(8) Uani 1 1 d . . . . .
O24 O 0.59444(14) 0.59759(11) 0.81374(14) 0.0261(8) Uani 1 1 d . . . . .
O25 O 0.56434(13) 0.62171(11) 0.71695(14) 0.0264(8) Uani 1 1 d . . . . .
O26 O 0.51530(14) 0.66178(12) 0.63169(15) 0.0307(8) Uani 1 1 d . . . . .
O27 O 0.47224(13) 0.59681(11) 0.65455(14) 0.0267(8) Uani 1 1 d . . . . .
O28 O 0.52806(19) 0.77208(15) 0.6794(2) 0.0535(12) Uani 1 1 d . . . . .
O29 O 0.58821(19) 0.77240(15) 0.7590(2) 0.0558(13) Uani 1 1 d . . . . .
O30 O 0.6227(2) 0.71555(16) 0.6794(2) 0.0589(13) Uani 1 1 d . . . . .
O31 O 0.6548(4) 0.7684(3) 0.6426(4) 0.132(3) Uani 1 1 d . U . . .
O32 O 0.50599(16) 0.52956(12) 0.74853(16) 0.0366(9) Uani 1 1 d . . . . .
H32A H 0.4767 0.5174 0.7271 0.055 Uiso 1 1 d GR . . . .
H32B H 0.5132 0.5173 0.7797 0.055 Uiso 1 1 d GR . . . .
O33 O 0.40228(15) 0.58154(13) 0.72490(16) 0.0369(9) Uani 1 1 d . . . . .
H33A H 0.3906 0.5789 0.7517 0.055 Uiso 1 1 d GR . . . .
H33B H 0.4001 0.5559 0.7099 0.055 Uiso 1 1 d GR . . . .
O34 O 0.48704(16) 0.58210(13) 0.83710(15) 0.0361(9) Uani 1 1 d . . . . .
H34A H 0.5024 0.5570 0.8448 0.054 Uiso 1 1 d GR . . . .
H34B H 0.4537 0.5795 0.8347 0.054 Uiso 1 1 d GR . . . .
C1 C 0.2533(3) 0.6627(3) 0.5949(3) 0.062(2) Uani 1 1 d . . . . .
H1A H 0.2167 0.6533 0.5816 0.093 Uiso 1 1 calc GR . . . .
H1B H 0.2663 0.6674 0.5660 0.093 Uiso 1 1 calc GR . . . .
H1C H 0.2556 0.6893 0.6141 0.093 Uiso 1 1 calc GR . . . .
C2 C 0.2683(3) 0.6201(2) 0.6781(3) 0.0545(19) Uani 1 1 d . . . . .
H2A H 0.2699 0.6468 0.6969 0.082 Uiso 1 1 calc GR . . . .
H2B H 0.2908 0.5989 0.7011 0.082 Uiso 1 1 calc GR . . . .
H2C H 0.2320 0.6097 0.6657 0.082 Uiso 1 1 calc GR . . . .
C3 C 0.2851(3) 0.5852(2) 0.6009(4) 0.068(3) Uani 1 1 d . . . . .
H3A H 0.2490 0.5745 0.5887 0.102 Uiso 1 1 calc GR . . . .
H3B H 0.3080 0.5640 0.6237 0.102 Uiso 1 1 calc GR . . . .
H3C H 0.2969 0.5905 0.5714 0.102 Uiso 1 1 calc GR . . . .
C4 C 0.2874(2) 0.6278(2) 0.6315(3) 0.0428(16) Uani 1 1 d . . . . .
C5 C 0.3443(2) 0.64565(18) 0.6500(2) 0.0323(12) Uani 1 1 d . . . . .
C6 C 0.3631(5) 0.8145(3) 0.6041(4) 0.097(4) Uani 1 1 d . . . . .
H6A H 0.3494 0.8373 0.5790 0.145 Uiso 1 1 calc GR . . . .
H6B H 0.3937 0.8249 0.6322 0.145 Uiso 1 1 calc GR . . . .
H6C H 0.3359 0.8054 0.6182 0.145 Uiso 1 1 calc GR . . . .
C7 C 0.3326(4) 0.7574(3) 0.5338(4) 0.090(3) Uani 1 1 d . . . . .
H7A H 0.3054 0.7487 0.5481 0.135 Uiso 1 1 calc GR . . . .
H7B H 0.3442 0.7327 0.5189 0.135 Uiso 1 1 calc GR . . . .
H7C H 0.3183 0.7789 0.5070 0.135 Uiso 1 1 calc GR . . . .
C8 C 0.4212(4) 0.7909(3) 0.5526(4) 0.080(3) Uani 1 1 d . . . . .
H8A H 0.4077 0.8155 0.5302 0.120 Uiso 1 1 calc GR . . . .
H8B H 0.4283 0.7676 0.5322 0.120 Uiso 1 1 calc GR . . . .
H8C H 0.4537 0.7988 0.5800 0.120 Uiso 1 1 calc GR . . . .
C9 C 0.3796(3) 0.7763(2) 0.5773(3) 0.0510(18) Uani 1 1 d . . . . .
C10 C 0.4033(2) 0.74026(19) 0.6171(3) 0.0379(14) Uani 1 1 d . . . . .
C11 C 0.3064(3) 0.7719(3) 0.7957(3) 0.064(2) Uani 1 1 d . . . . .
H11A H 0.2842 0.7899 0.8090 0.096 Uiso 1 1 calc GR . . . .
H11B H 0.2998 0.7419 0.8012 0.096 Uiso 1 1 calc GR . . . .
H11C H 0.2983 0.7772 0.7588 0.096 Uiso 1 1 calc GR . . . .
C12 C 0.3793(4) 0.8285(2) 0.8123(4) 0.083(3) Uani 1 1 d . . . . .
H12A H 0.3716 0.8314 0.7750 0.125 Uiso 1 1 calc GR . . . .
H12B H 0.4167 0.8337 0.8302 0.125 Uiso 1 1 calc GR . . . .
H12C H 0.3585 0.8491 0.8240 0.125 Uiso 1 1 calc GR . . . .
C13 C 0.3777(3) 0.7771(3) 0.8845(3) 0.068(2) Uani 1 1 d . . . . .
H13A H 0.3561 0.7968 0.8963 0.102 Uiso 1 1 calc GR . . . .
H13B H 0.4149 0.7832 0.9024 0.102 Uiso 1 1 calc GR . . . .
H13C H 0.3700 0.7478 0.8920 0.102 Uiso 1 1 calc GR . . . .
C14 C 0.3651(3) 0.7824(2) 0.8247(3) 0.0492(18) Uani 1 1 d . . . . .
C15 C 0.4000(2) 0.75249(18) 0.8053(3) 0.0364(13) Uani 1 1 d . . . . .
C16 C 0.5972(4) 0.8139(3) 0.9204(5) 0.105(4) Uani 1 1 d . . . . .
H16A H 0.6176 0.8359 0.9437 0.157 Uiso 1 1 calc GR . . . .
H16B H 0.5695 0.8036 0.9330 0.157 Uiso 1 1 calc GR . . . .
H16C H 0.5814 0.8259 0.8858 0.157 Uiso 1 1 calc GR . . . .
C17 C 0.6773(4) 0.7922(3) 0.8980(4) 0.089(3) Uani 1 1 d . . . . .
H17A H 0.6619 0.8004 0.8617 0.133 Uiso 1 1 calc GR . . . .
H17B H 0.7028 0.7693 0.9012 0.133 Uiso 1 1 calc GR . . . .
H17C H 0.6950 0.8167 0.9183 0.133 Uiso 1 1 calc GR . . . .
C18 C 0.6592(4) 0.7572(3) 0.9726(3) 0.083(3) Uani 1 1 d . . . . .
H18A H 0.6803 0.7789 0.9960 0.124 Uiso 1 1 calc GR . . . .
H18B H 0.6818 0.7334 0.9706 0.124 Uiso 1 1 calc GR . . . .
H18C H 0.6318 0.7469 0.9857 0.124 Uiso 1 1 calc GR . . . .
C19 C 0.6337(3) 0.7766(2) 0.9183(3) 0.0459(16) Uani 1 1 d . . . . .
C20 C 0.6026(2) 0.74102(18) 0.8817(2) 0.0339(13) Uani 1 1 d . . . . .
C21 C 0.4762(3) 0.6243(3) 0.9573(3) 0.061(2) Uani 1 1 d . . . . .
H21A H 0.4728 0.6138 0.9896 0.091 Uiso 1 1 calc GR . . . .
H21B H 0.4591 0.6044 0.9293 0.091 Uiso 1 1 calc GR . . . .
H21C H 0.4594 0.6522 0.9492 0.091 Uiso 1 1 calc GR . . . .
C22 C 0.5619(4) 0.6616(2) 1.0062(3) 0.064(2) Uani 1 1 d . . . . .
H22A H 0.5446 0.6892 0.9966 0.095 Uiso 1 1 calc GR . . . .
H22B H 0.5991 0.6643 1.0098 0.095 Uiso 1 1 calc GR . . . .
H22C H 0.5587 0.6522 1.0390 0.095 Uiso 1 1 calc GR . . . .
C23 C 0.5624(3) 0.5843(2) 0.9763(3) 0.0487(17) Uani 1 1 d . . . . .
H23A H 0.5574 0.5731 1.0076 0.073 Uiso 1 1 calc GR . . . .
H23B H 0.5999 0.5874 0.9819 0.073 Uiso 1 1 calc GR . . . .
H23C H 0.5468 0.5647 0.9476 0.073 Uiso 1 1 calc GR . . . .
C24 C 0.5354(3) 0.6282(2) 0.9632(2) 0.0398(14) Uani 1 1 d . . . . .
C25 C 0.5418(2) 0.64652(17) 0.9125(2) 0.0304(12) Uani 1 1 d . . . . .
C26 C 0.7721(7) 0.6038(8) 0.9594(4) 0.079(6) Uani 0.504(17) 1 d D U P A 1
H26A H 0.7424 0.5898 0.9657 0.118 Uiso 0.504(17) 1 calc GR . P A 1
H26B H 0.7718 0.6342 0.9672 0.118 Uiso 0.504(17) 1 calc GR . P A 1
H26C H 0.8050 0.5911 0.9815 0.118 Uiso 0.504(17) 1 calc GR . P A 1
C27 C 0.7727(7) 0.5478(3) 0.8973(7) 0.061(5) Uiso 0.504(17) 1 d D U P A 1
H27A H 0.8055 0.5382 0.9230 0.091 Uiso 0.504(17) 1 calc GR . P A 1
H27B H 0.7730 0.5405 0.8627 0.091 Uiso 0.504(17) 1 calc GR . P A 1
H27C H 0.7430 0.5338 0.9035 0.091 Uiso 0.504(17) 1 calc GR . P A 1
C28 C 0.8069(7) 0.6177(7) 0.8775(10) 0.058(5) Uani 0.504(17) 1 d D U P A 1
H28A H 0.8055 0.6487 0.8791 0.086 Uiso 0.504(17) 1 calc GR . P A 1
H28B H 0.7975 0.6087 0.8414 0.086 Uiso 0.504(17) 1 calc GR . P A 1
H28C H 0.8424 0.6079 0.8967 0.086 Uiso 0.504(17) 1 calc GR . P A 1
C29 C 0.7675(3) 0.5980(3) 0.9017(3) 0.062(2) Uani 1 1 d D U . . .
C30 C 0.7112(2) 0.6091(2) 0.8662(2) 0.0398(14) Uani 1 1 d . . . . .
C31 C 0.6171(3) 0.4592(2) 0.7586(3) 0.061(2) Uani 1 1 d . . . . .
H31A H 0.6201 0.4283 0.7572 0.091 Uiso 1 1 calc GR . . . .
H31B H 0.5922 0.4666 0.7763 0.091 Uiso 1 1 calc GR . . . .
H31C H 0.6514 0.4714 0.7774 0.091 Uiso 1 1 calc GR . . . .
C32 C 0.6387(3) 0.4690(2) 0.6755(3) 0.059(2) Uani 1 1 d . . . . .
H32C H 0.6718 0.4828 0.6950 0.088 Uiso 1 1 calc GR . . . .
H32D H 0.6259 0.4806 0.6404 0.088 Uiso 1 1 calc GR . . . .
H32E H 0.6443 0.4383 0.6739 0.088 Uiso 1 1 calc GR . . . .
C33 C 0.5443(3) 0.4563(2) 0.6718(3) 0.0449(16) Uani 1 1 d . . . . .
H33C H 0.5499 0.4261 0.6671 0.067 Uiso 1 1 calc GR . . . .
H33D H 0.5300 0.4701 0.6380 0.067 Uiso 1 1 calc GR . . . .
H33E H 0.5195 0.4595 0.6907 0.067 Uiso 1 1 calc GR . . . .
C34 C 0.5971(2) 0.47741(18) 0.7028(2) 0.0361(14) Uani 1 1 d . . . . .
C35 C 0.5920(2) 0.52669(18) 0.7041(2) 0.0300(12) Uani 1 1 d . . . . .
C36 C 0.6804(3) 0.6495(3) 0.5920(3) 0.077(3) Uani 1 1 d . . . . .
H36A H 0.7056 0.6461 0.5735 0.115 Uiso 1 1 calc GR . . . .
H36B H 0.6804 0.6791 0.6030 0.115 Uiso 1 1 calc GR . . . .
H36C H 0.6453 0.6418 0.5691 0.115 Uiso 1 1 calc GR . . . .
C37 C 0.6993(3) 0.5726(3) 0.6228(4) 0.086(3) Uani 1 1 d . . . . .
H37A H 0.6653 0.5642 0.5982 0.129 Uiso 1 1 calc GR . . . .
H37B H 0.7082 0.5539 0.6530 0.129 Uiso 1 1 calc GR . . . .
H37C H 0.7263 0.5703 0.6063 0.129 Uiso 1 1 calc GR . . . .
C38 C 0.7498(3) 0.6337(3) 0.6786(3) 0.062(2) Uani 1 1 d . . . . .
H38A H 0.7765 0.6322 0.6618 0.093 Uiso 1 1 calc GR . . . .
H38B H 0.7595 0.6147 0.7085 0.093 Uiso 1 1 calc GR . . . .
H38C H 0.7473 0.6629 0.6899 0.093 Uiso 1 1 calc GR . . . .
C39 C 0.6963(2) 0.6199(2) 0.6401(3) 0.0431(15) Uani 1 1 d . . . . .
C40 C 0.6536(2) 0.61908(18) 0.6666(2) 0.0321(12) Uani 1 1 d . . . . .
C41 C 0.3897(3) 0.6049(2) 0.4559(3) 0.0556(19) Uani 1 1 d . . . . .
H41A H 0.3811 0.5986 0.4191 0.083 Uiso 1 1 calc GR . . . .
H41B H 0.3824 0.6349 0.4603 0.083 Uiso 1 1 calc GR . . . .
H41C H 0.3684 0.5870 0.4704 0.083 Uiso 1 1 calc GR . . . .
C42 C 0.4618(3) 0.5481(2) 0.4792(3) 0.0520(18) Uani 1 1 d . . . . .
H42A H 0.4400 0.5303 0.4932 0.078 Uiso 1 1 calc GR . . . .
H42B H 0.4989 0.5428 0.4984 0.078 Uiso 1 1 calc GR . . . .
H42C H 0.4546 0.5412 0.4427 0.078 Uiso 1 1 calc GR . . . .
C43 C 0.4837(3) 0.6250(2) 0.4631(3) 0.0577(19) Uani 1 1 d . . . . .
H43A H 0.4755 0.6198 0.4261 0.087 Uiso 1 1 calc GR . . . .
H43B H 0.5208 0.6187 0.4812 0.087 Uiso 1 1 calc GR . . . .
H43C H 0.4766 0.6548 0.4687 0.087 Uiso 1 1 calc GR . . . .
C44 C 0.4490(2) 0.5957(2) 0.4844(2) 0.0384(14) Uani 1 1 d . . . . .
C45 C 0.4636(2) 0.60668(19) 0.5429(2) 0.0337(13) Uani 1 1 d . . . . .
C46 C 0.5986(5) 0.8620(3) 0.7590(5) 0.122(4) Uani 1 1 d . U . . .
H46A H 0.5907 0.8908 0.7678 0.184 Uiso 1 1 calc GR . . . .
H46B H 0.6244 0.8633 0.7411 0.184 Uiso 1 1 calc GR . . . .
H46C H 0.6129 0.8453 0.7907 0.184 Uiso 1 1 calc GR . . . .
C47 C 0.5028(5) 0.8440(4) 0.7468(6) 0.142(5) Uani 1 1 d . U . . .
H47A H 0.5156 0.8352 0.7830 0.213 Uiso 1 1 calc GR . . . .
H47B H 0.4739 0.8254 0.7273 0.213 Uiso 1 1 calc GR . . . .
H47C H 0.4903 0.8734 0.7444 0.213 Uiso 1 1 calc GR . . . .
C48 C 0.5342(5) 0.8616(3) 0.6704(5) 0.135(5) Uani 1 1 d . U . . .
H48A H 0.5212 0.8905 0.6718 0.203 Uiso 1 1 calc GR . . . .
H48B H 0.5071 0.8448 0.6453 0.203 Uiso 1 1 calc GR . . . .
H48C H 0.5656 0.8628 0.6600 0.203 Uiso 1 1 calc GR . . . .
C49 C 0.5482(4) 0.8409(3) 0.7239(4) 0.073(2) Uani 1 1 d . . . . .
C50 C 0.5555(3) 0.7919(2) 0.7199(3) 0.0478(16) Uani 1 1 d . . . . .
C51 C 0.5763(4) 0.7371(3) 0.5904(3) 0.080(3) Uani 1 1 d . U . . .
H51A H 0.5635 0.7078 0.5834 0.121 Uiso 1 1 calc GR . . . .
H51B H 0.5902 0.7464 0.5634 0.121 Uiso 1 1 calc GR . . . .
H51C H 0.5474 0.7557 0.5907 0.121 Uiso 1 1 calc GR . . . .
C52 C 0.6192(4) 0.7390(3) 0.6420(4) 0.071(2) Uani 1 1 d . U . . .
C53 C 0.6984(7) 0.7729(6) 0.6922(7) 0.175(6) Uani 1 1 d . U . . .
H53A H 0.6908 0.7970 0.7118 0.211 Uiso 1 1 calc R . . . .
H53B H 0.7007 0.7468 0.7130 0.211 Uiso 1 1 calc R . . . .
C54 C 0.7492(6) 0.7802(5) 0.6849(7) 0.187(7) Uani 1 1 d . U . . .
H54A H 0.7460 0.8039 0.6609 0.280 Uiso 1 1 calc GR . . . .
H54B H 0.7598 0.7545 0.6709 0.280 Uiso 1 1 calc GR . . . .
H54C H 0.7756 0.7871 0.7182 0.280 Uiso 1 1 calc GR . . . .
O35 O 0.4193(2) 0.53336(15) 0.59418(17) 0.0493(12) Uani 1 1 d . . . . .
H35 H 0.4353 0.5516 0.6159 0.074 Uiso 1 1 calc GR . . . .
O36 O 0.4038(2) 0.50500(16) 0.6634(2) 0.0651(15) Uani 1 1 d . . . . .
C55 C 0.4064(3) 0.4417(2) 0.5626(4) 0.070(2) Uani 1 1 d . . . . .
H55A H 0.3870 0.4202 0.5378 0.105 Uiso 1 1 calc GR . . . .
H55B H 0.4310 0.4277 0.5929 0.105 Uiso 1 1 calc GR . . . .
H55C H 0.4260 0.4599 0.5465 0.105 Uiso 1 1 calc GR . . . .
C56 C 0.3284(4) 0.4899(3) 0.5302(4) 0.116(5) Uani 1 1 d . . . . .
H56A H 0.3478 0.5068 0.5126 0.174 Uiso 1 1 calc GR . . . .
H56B H 0.3043 0.5084 0.5402 0.174 Uiso 1 1 calc GR . . . .
H56C H 0.3084 0.4677 0.5069 0.174 Uiso 1 1 calc GR . . . .
C57 C 0.3382(5) 0.4411(4) 0.6063(5) 0.124(5) Uani 1 1 d . . . . .
H57A H 0.3169 0.4202 0.5818 0.185 Uiso 1 1 calc GR . . . .
H57B H 0.3154 0.4590 0.6189 0.185 Uiso 1 1 calc GR . . . .
H57C H 0.3634 0.4263 0.6355 0.185 Uiso 1 1 calc GR . . . .
C58 C 0.3679(3) 0.4689(2) 0.5795(3) 0.0484(17) Uani 1 1 d . . . . .
C59 C 0.3985(2) 0.5042(2) 0.6170(3) 0.0419(15) Uani 1 1 d . . . . .
O37 O 0.4227(3) 0.4982(2) 0.7922(3) 0.092(2) Uani 1 1 d . U . . .
O38 O 0.3728(4) 0.4651(3) 0.8300(4) 0.135(3) Uani 1 1 d . U . . .
C60 C 0.3241(5) 0.4796(4) 0.7530(4) 0.124(5) Uani 1 1 d . U . . .
H60A H 0.3239 0.4971 0.7235 0.186 Uiso 1 1 calc GR . . . .
H60B H 0.2972 0.4899 0.7667 0.186 Uiso 1 1 calc GR . . . .
H60C H 0.3167 0.4500 0.7419 0.186 Uiso 1 1 calc GR . . . .
C61 C 0.3884(7) 0.4829(4) 0.8031(6) 0.131(4) Uani 1 1 d . U . . .
C62 C 0.4309(5) 0.4660(4) 0.8789(4) 0.106(3) Uani 1 1 d D U . . .
H62A H 0.4364 0.4384 0.8972 0.127 Uiso 1 1 calc R . . . .
H62B H 0.4597 0.4701 0.8646 0.127 Uiso 1 1 calc R . . . .
C63 C 0.4323(5) 0.5011(4) 0.9164(5) 0.139(5) Uani 1 1 d D U . . .
H63A H 0.4304 0.5286 0.8991 0.209 Uiso 1 1 calc GR . . . .
H63B H 0.4651 0.4994 0.9456 0.209 Uiso 1 1 calc GR . . . .
H63C H 0.4025 0.4982 0.9288 0.209 Uiso 1 1 calc GR . . . .
C26A C 0.7857(6) 0.6365(5) 0.9427(6) 0.057(5) Uani 0.496(17) 1 d D U P A 2
H26D H 0.7580 0.6425 0.9574 0.085 Uiso 0.496(17) 1 calc GR . P A 2
H26E H 0.7924 0.6619 0.9252 0.085 Uiso 0.496(17) 1 calc GR . P A 2
H26F H 0.8179 0.6283 0.9704 0.085 Uiso 0.496(17) 1 calc GR . P A 2
C27A C 0.7646(9) 0.5563(6) 0.9293(10) 0.114(9) Uani 0.496(17) 1 d D U P A 2
H27D H 0.7991 0.5499 0.9546 0.171 Uiso 0.496(17) 1 calc GR . P A 2
H27E H 0.7542 0.5332 0.9040 0.171 Uiso 0.496(17) 1 calc GR . P A 2
H27F H 0.7388 0.5590 0.9470 0.171 Uiso 0.496(17) 1 calc GR . P A 2
C28A C 0.8074(11) 0.6013(9) 0.8718(12) 0.103(11) Uani 0.496(17) 1 d D U P A 2
H28D H 0.8008 0.6275 0.8513 0.154 Uiso 0.496(17) 1 calc GR . P A 2
H28E H 0.8033 0.5767 0.8489 0.154 Uiso 0.496(17) 1 calc GR . P A 2
H28F H 0.8432 0.6018 0.8965 0.154 Uiso 0.496(17) 1 calc GR . P A 2
O39 O 0.55159(19) 0.50539(15) 0.8627(2) 0.0579(14) Uani 1 1 d . . . . .
O40 O 0.63342(18) 0.53170(14) 0.87906(19) 0.0480(11) Uani 1 1 d . . . . .
H40 H 0.6174 0.5499 0.8573 0.072 Uiso 1 1 calc GR . . . .
C64 C 0.5845(4) 0.4382(3) 0.9331(4) 0.094(3) Uani 1 1 d . U . . .
H64A H 0.5632 0.4254 0.9004 0.141 Uiso 1 1 calc GR . . . .
H64B H 0.5619 0.4549 0.9473 0.141 Uiso 1 1 calc GR . . . .
H64C H 0.6018 0.4157 0.9575 0.141 Uiso 1 1 calc GR . . . .
C65 C 0.6628(4) 0.4421(3) 0.9022(4) 0.086(3) Uani 1 1 d . U . . .
H65A H 0.6811 0.4202 0.9270 0.129 Uiso 1 1 calc GR . . . .
H65B H 0.6886 0.4614 0.8961 0.129 Uiso 1 1 calc GR . . . .
H65C H 0.6422 0.4286 0.8696 0.129 Uiso 1 1 calc GR . . . .
C66 C 0.6594(4) 0.4879(3) 0.9757(3) 0.089(3) Uani 1 1 d . U . . .
H66A H 0.6363 0.5039 0.9901 0.134 Uiso 1 1 calc GR . . . .
H66B H 0.6853 0.5072 0.9699 0.134 Uiso 1 1 calc GR . . . .
H66C H 0.6774 0.4656 1.0000 0.134 Uiso 1 1 calc GR . . . .
C67 C 0.6262(3) 0.4674(2) 0.9239(3) 0.0431(15) Uani 1 1 d . . . . .
C68 C 0.5994(3) 0.5034(2) 0.8853(2) 0.0407(14) Uani 1 1 d . . . . .
O41 O 0.3643(2) 0.65896(14) 0.8243(2) 0.0533(12) Uani 1 1 d . . . . .
H41 H 0.3873 0.6588 0.8101 0.080 Uiso 1 1 calc GR . . . .
O42 O 0.3736(2) 0.58754(15) 0.8208(2) 0.0599(14) Uani 1 1 d . . . . .
C69 C 0.3076(6) 0.5718(4) 0.8784(6) 0.165(6) Uani 1 1 d . U . . .
H69A H 0.3436 0.5631 0.8974 0.248 Uiso 1 1 calc GR . . . .
H69B H 0.2919 0.5517 0.8502 0.248 Uiso 1 1 calc GR . . . .
H69C H 0.2870 0.5720 0.9018 0.248 Uiso 1 1 calc GR . . . .
C70 C 0.3189(5) 0.6462(5) 0.9025(5) 0.153(6) Uani 1 1 d . U . . .
H70A H 0.2947 0.6402 0.9215 0.230 Uiso 1 1 calc GR . . . .
H70B H 0.3139 0.6755 0.8899 0.230 Uiso 1 1 calc GR . . . .
H70C H 0.3550 0.6424 0.9256 0.230 Uiso 1 1 calc GR . . . .
C71 C 0.2567(4) 0.6282(5) 0.8175(4) 0.128(5) Uani 1 1 d . U . . .
H71A H 0.2487 0.6092 0.7877 0.192 Uiso 1 1 calc GR . . . .
H71B H 0.2593 0.6575 0.8063 0.192 Uiso 1 1 calc GR . . . .
H71C H 0.2288 0.6264 0.8328 0.192 Uiso 1 1 calc GR . . . .
C72 C 0.3078(3) 0.6155(3) 0.8567(3) 0.059(2) Uani 1 1 d . . . . .
C73 C 0.3516(3) 0.6193(2) 0.8316(3) 0.0468(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mn2 2.7017(12) . ?
Mn1 Ca1 3.5037(17) . ?
Mn1 Ca2 3.4525(15) . ?
Mn1 O1 1.956(4) . ?
Mn1 O3 1.948(4) . ?
Mn1 O18 1.967(4) . ?
Mn1 O19 1.817(4) . ?
Mn1 O26 1.820(4) . ?
Mn1 O27 1.859(3) . ?
Mn2 Ca1 3.5325(16) . ?
Mn2 Ca2 3.4438(15) . ?
Mn2 O14 1.946(4) . ?
Mn2 O16 1.985(4) . ?
Mn2 O17 1.964(4) . ?
Mn2 O25 1.816(4) . ?
Mn2 O26 1.823(4) . ?
Mn2 O27 1.849(4) . ?
Mn3 Mn4 2.7082(12) . ?
Mn3 Ca1 3.4970(15) . ?
Mn3 Ca2 3.4693(15) . ?
Mn3 O12 1.962(4) . ?
Mn3 O13 1.970(4) . ?
Mn3 O15 1.970(4) . ?
Mn3 O23 1.818(4) . ?
Mn3 O24 1.849(4) . ?
Mn3 O25 1.808(4) . ?
Mn4 Ca1 3.4862(16) . ?
Mn4 Ca2 3.4673(15) . ?
Mn4 O8 1.957(4) . ?
Mn4 O10 1.985(4) . ?
Mn4 O11 1.974(4) . ?
Mn4 O22 1.818(3) . ?
Mn4 O23 1.828(4) . ?
Mn4 O24 1.853(4) . ?
Mn5 Mn6 2.7091(14) . ?
Mn5 Ca1 3.5116(16) . ?
Mn5 Ca2 3.4561(14) . ?
Mn5 O6 1.964(4) . ?
Mn5 O7 1.956(4) . ?
Mn5 O9 1.960(4) . ?
Mn5 O20 1.822(4) . ?
Mn5 O21 1.855(4) . ?
Mn5 O22 1.818(3) . ?
Mn6 Ca1 3.5306(16) . ?
Mn6 Ca2 3.4606(14) . ?
Mn6 O2 1.979(4) . ?
Mn6 O4 1.972(4) . ?
Mn6 O5 1.969(4) . ?
Mn6 O19 1.815(3) . ?
Mn6 O20 1.824(4) . ?
Mn6 O21 1.856(4) . ?
Ca1 O19 2.507(4) . ?
Ca1 O20 2.654(4) . ?
Ca1 O22 2.506(4) . ?
Ca1 O23 2.586(4) . ?
Ca1 O25 2.530(4) . ?
Ca1 O26 2.632(4) . ?
Ca1 O28 2.404(5) . ?
Ca1 O29 2.393(5) . ?
Ca1 O30 2.438(5) . ?
Ca1 C50 2.734(7) . ?
Ca2 O19 2.439(4) . ?
Ca2 O21 2.598(4) . ?
Ca2 O22 2.426(4) . ?
Ca2 O24 2.625(4) . ?
Ca2 O25 2.427(4) . ?
Ca2 O27 2.583(4) . ?
Ca2 O32 2.460(4) . ?
Ca2 O33 2.441(4) . ?
Ca2 O34 2.432(4) . ?
O1 C5 1.258(7) . ?
O2 C5 1.266(6) . ?
O3 C10 1.275(7) . ?
O4 C10 1.253(7) . ?
O5 C15 1.274(7) . ?
O6 C15 1.270(7) . ?
O7 C20 1.261(7) . ?
O8 C20 1.263(7) . ?
O9 C25 1.261(7) . ?
O10 C25 1.264(6) . ?
O11 C30 1.271(7) . ?
O12 C30 1.280(7) . ?
O13 C40 1.259(7) . ?
O14 C40 1.273(7) . ?
O15 C35 1.266(6) . ?
O16 C35 1.269(6) . ?
O17 C45 1.274(6) . ?
O18 C45 1.263(6) . ?
O28 C50 1.250(8) . ?
O29 C50 1.271(8) . ?
O30 C52 1.219(9) . ?
O31 C52 1.304(10) . ?
O31 C53 1.455(16) . ?
O32 H32A 0.8821 . ?
O32 H32B 0.8821 . ?
O33 H33A 0.8774 . ?
O33 H33B 0.8796 . ?
O34 H34A 0.8674 . ?
O34 H34B 0.8674 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C4 1.535(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C4 1.518(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.540(8) . ?
C4 C5 1.527(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C9 1.519(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C9 1.514(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.530(11) . ?
C9 C10 1.528(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C14 1.525(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C14 1.535(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.539(10) . ?
C14 C15 1.516(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C19 1.515(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C19 1.510(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C19 1.517(10) . ?
C19 C20 1.520(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C24 1.527(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C24 1.534(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C24 1.517(9) . ?
C24 C25 1.537(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C29 1.528(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C29 1.563(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C29 1.527(9) . ?
C29 C30 1.518(8) . ?
C29 C26A 1.582(9) . ?
C29 C27A 1.501(10) . ?
C29 C28A 1.530(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C34 1.525(8) . ?
C32 H32C 0.9600 . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 C34 1.535(9) . ?
C33 H33C 0.9600 . ?
C33 H33D 0.9600 . ?
C33 H33E 0.9600 . ?
C33 C34 1.516(8) . ?
C34 C35 1.526(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 C39 1.525(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C39 1.541(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C39 1.512(9) . ?
C39 C40 1.523(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C44 1.528(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C44 1.521(8) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C44 1.530(9) . ?
C44 C45 1.531(8) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C49 1.505(12) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C49 1.525(14) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 C49 1.504(13) . ?
C49 C50 1.532(10) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 C52 1.475(12) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.439(18) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
O35 H35 0.8200 . ?
O35 C59 1.308(8) . ?
O36 C59 1.210(8) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C58 1.502(9) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 C58 1.534(12) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C58 1.501(11) . ?
C58 C59 1.524(9) . ?
O37 C61 1.145(14) . ?
O38 C61 1.094(14) . ?
O38 C62 1.660(14) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60 C61 1.790(18) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.471(9) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
O39 C68 1.212(8) . ?
O40 H40 0.8200 . ?
O40 C68 1.304(7) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 C67 1.508(10) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C65 C67 1.505(10) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C67 1.519(10) . ?
C67 C68 1.524(8) . ?
O41 H41 0.8200 . ?
O41 C73 1.300(8) . ?
O42 C73 1.224(8) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 C72 1.470(13) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 C72 1.505(13) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71 C72 1.467(12) . ?
C72 C73 1.527(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mn2 Mn1 Ca1 67.98(4) . . ?
Mn2 Mn1 Ca2 66.77(3) . . ?
Ca2 Mn1 Ca1 62.25(3) . . ?
O1 Mn1 Mn2 134.53(12) . . ?
O1 Mn1 Ca1 137.07(12) . . ?
O1 Mn1 Ca2 91.27(12) . . ?
O1 Mn1 O18 87.49(16) . . ?
O3 Mn1 Mn2 134.26(13) . . ?
O3 Mn1 Ca1 88.42(13) . . ?
O3 Mn1 Ca2 135.88(13) . . ?
O3 Mn1 O1 89.54(17) . . ?
O3 Mn1 O18 87.76(17) . . ?
O18 Mn1 Mn2 83.58(11) . . ?
O18 Mn1 Ca1 135.23(12) . . ?
O18 Mn1 Ca2 136.34(11) . . ?
O19 Mn1 Mn2 94.19(11) . . ?
O19 Mn1 Ca1 43.14(11) . . ?
O19 Mn1 Ca2 42.34(11) . . ?
O19 Mn1 O1 94.28(16) . . ?
O19 Mn1 O3 93.62(17) . . ?
O19 Mn1 O18 177.76(16) . . ?
O19 Mn1 O26 89.69(17) . . ?
O19 Mn1 O27 89.42(16) . . ?
O26 Mn1 Mn2 42.18(12) . . ?
O26 Mn1 Ca1 47.22(12) . . ?
O26 Mn1 Ca2 89.82(12) . . ?
O26 Mn1 O1 175.18(17) . . ?
O26 Mn1 O3 92.94(17) . . ?
O26 Mn1 O18 88.48(17) . . ?
O26 Mn1 O27 84.81(16) . . ?
O27 Mn1 Mn2 43.07(11) . . ?
O27 Mn1 Ca1 92.27(11) . . ?
O27 Mn1 Ca2 47.30(11) . . ?
O27 Mn1 O1 92.48(16) . . ?
O27 Mn1 O3 176.21(18) . . ?
O27 Mn1 O18 89.13(16) . . ?
Mn1 Mn2 Ca1 66.86(3) . . ?
Mn1 Mn2 Ca2 67.11(3) . . ?
Ca2 Mn2 Ca1 62.04(3) . . ?
O14 Mn2 Mn1 134.23(12) . . ?
O14 Mn2 Ca1 90.28(12) . . ?
O14 Mn2 Ca2 136.86(12) . . ?
O14 Mn2 O16 89.29(16) . . ?
O14 Mn2 O17 86.84(16) . . ?
O16 Mn2 Mn1 135.00(12) . . ?
O16 Mn2 Ca1 135.84(11) . . ?
O16 Mn2 Ca2 89.65(11) . . ?
O17 Mn2 Mn1 83.55(11) . . ?
O17 Mn2 Ca1 134.83(12) . . ?
O17 Mn2 Ca2 136.26(12) . . ?
O17 Mn2 O16 89.23(16) . . ?
O25 Mn2 Mn1 93.70(11) . . ?
O25 Mn2 Ca1 43.06(11) . . ?
O25 Mn2 Ca2 42.20(11) . . ?
O25 Mn2 O14 94.82(16) . . ?
O25 Mn2 O16 93.02(15) . . ?
O25 Mn2 O17 177.22(16) . . ?
O25 Mn2 O26 88.99(16) . . ?
O25 Mn2 O27 89.38(16) . . ?
O26 Mn2 Mn1 42.10(12) . . ?
O26 Mn2 Ca1 46.44(12) . . ?
O26 Mn2 Ca2 90.05(12) . . ?
O26 Mn2 O14 93.21(17) . . ?
O26 Mn2 O16 176.66(17) . . ?
O26 Mn2 O17 88.69(16) . . ?
O26 Mn2 O27 85.02(16) . . ?
O27 Mn2 Mn1 43.37(11) . . ?
O27 Mn2 Ca1 91.54(11) . . ?
O27 Mn2 Ca2 47.48(11) . . ?
O27 Mn2 O14 175.42(17) . . ?
O27 Mn2 O16 92.33(16) . . ?
O27 Mn2 O17 88.89(16) . . ?
Mn4 Mn3 Ca1 66.97(3) . . ?
Mn4 Mn3 Ca2 66.98(3) . . ?
Ca2 Mn3 Ca1 62.15(3) . . ?
O12 Mn3 Mn4 83.84(12) . . ?
O12 Mn3 Ca1 133.95(13) . . ?
O12 Mn3 Ca2 137.39(12) . . ?
O12 Mn3 O13 87.40(17) . . ?
O12 Mn3 O15 88.58(16) . . ?
O13 Mn3 Mn4 135.93(13) . . ?
O13 Mn3 Ca1 89.88(12) . . ?
O13 Mn3 Ca2 135.16(12) . . ?
O15 Mn3 Mn4 134.07(12) . . ?
O15 Mn3 Ca1 137.32(11) . . ?
O15 Mn3 Ca2 90.31(11) . . ?
O15 Mn3 O13 88.56(17) . . ?
O23 Mn3 Mn4 42.16(12) . . ?
O23 Mn3 Ca1 45.92(12) . . ?
O23 Mn3 Ca2 89.56(11) . . ?
O23 Mn3 O12 88.50(17) . . ?
O23 Mn3 O13 94.66(17) . . ?
O23 Mn3 O15 175.55(17) . . ?
O23 Mn3 O24 84.77(16) . . ?
O24 Mn3 Mn4 43.03(11) . . ?
O24 Mn3 Ca1 92.03(11) . . ?
O24 Mn3 Ca2 48.11(11) . . ?
O24 Mn3 O12 89.35(16) . . ?
O24 Mn3 O13 176.71(16) . . ?
O24 Mn3 O15 91.84(16) . . ?
O25 Mn3 Mn4 93.69(12) . . ?
O25 Mn3 Ca1 44.00(11) . . ?
O25 Mn3 Ca2 41.38(11) . . ?
O25 Mn3 O12 177.46(17) . . ?
O25 Mn3 O13 93.97(16) . . ?
O25 Mn3 O15 93.59(16) . . ?
O25 Mn3 O23 89.25(16) . . ?
O25 Mn3 O24 89.26(16) . . ?
Mn3 Mn4 Ca1 67.39(3) . . ?
Mn3 Mn4 Ca2 67.06(3) . . ?
Ca2 Mn4 Ca1 62.28(3) . . ?
O8 Mn4 Mn3 134.98(13) . . ?
O8 Mn4 Ca1 89.20(13) . . ?
O8 Mn4 Ca2 135.54(12) . . ?
O8 Mn4 O10 88.66(17) . . ?
O8 Mn4 O11 87.75(17) . . ?
O10 Mn4 Mn3 134.96(12) . . ?
O10 Mn4 Ca1 136.42(11) . . ?
O10 Mn4 Ca2 90.39(11) . . ?
O11 Mn4 Mn3 83.14(12) . . ?
O11 Mn4 Ca1 134.00(13) . . ?
O11 Mn4 Ca2 136.70(12) . . ?
O11 Mn4 O10 89.39(16) . . ?
O22 Mn4 Mn3 93.69(12) . . ?
O22 Mn4 Ca1 43.59(12) . . ?
O22 Mn4 Ca2 41.50(11) . . ?
O22 Mn4 O8 94.18(16) . . ?
O22 Mn4 O10 93.22(16) . . ?
O22 Mn4 O11 176.79(17) . . ?
O22 Mn4 O23 89.13(16) . . ?
O22 Mn4 O24 89.43(15) . . ?
O23 Mn4 Mn3 41.87(12) . . ?
O23 Mn4 Ca1 46.30(11) . . ?
O23 Mn4 Ca2 89.46(12) . . ?
O23 Mn4 O8 94.04(17) . . ?
O23 Mn4 O10 176.28(16) . . ?
O23 Mn4 O11 88.17(17) . . ?
O23 Mn4 O24 84.38(16) . . ?
O24 Mn4 Mn3 42.93(11) . . ?
O24 Mn4 Ca1 92.31(11) . . ?
O24 Mn4 Ca2 48.18(11) . . ?
O24 Mn4 O8 176.05(16) . . ?
O24 Mn4 O10 92.75(16) . . ?
O24 Mn4 O11 88.58(16) . . ?
Mn6 Mn5 Ca1 67.75(3) . . ?
Mn6 Mn5 Ca2 67.03(3) . . ?
Ca2 Mn5 Ca1 62.13(3) . . ?
O6 Mn5 Mn6 83.65(12) . . ?
O6 Mn5 Ca1 135.84(13) . . ?
O6 Mn5 Ca2 135.98(11) . . ?
O7 Mn5 Mn6 135.75(13) . . ?
O7 Mn5 Ca1 90.06(13) . . ?
O7 Mn5 Ca2 136.02(12) . . ?
O7 Mn5 O6 87.89(16) . . ?
O7 Mn5 O9 88.31(17) . . ?
O9 Mn5 Mn6 134.35(12) . . ?
O9 Mn5 Ca1 136.34(12) . . ?
O9 Mn5 Ca2 90.24(11) . . ?
O9 Mn5 O6 87.70(16) . . ?
O20 Mn5 Mn6 42.03(11) . . ?
O20 Mn5 Ca1 47.74(11) . . ?
O20 Mn5 Ca2 90.41(11) . . ?
O20 Mn5 O6 88.48(17) . . ?
O20 Mn5 O7 94.57(17) . . ?
O20 Mn5 O9 175.12(16) . . ?
O20 Mn5 O21 84.81(16) . . ?
O21 Mn5 Mn6 43.14(12) . . ?
O21 Mn5 Ca1 92.19(12) . . ?
O21 Mn5 Ca2 47.65(11) . . ?
O21 Mn5 O6 88.47(16) . . ?
O21 Mn5 O7 176.32(16) . . ?
O21 Mn5 O9 92.06(16) . . ?
O22 Mn5 Mn6 93.67(11) . . ?
O22 Mn5 Ca1 42.86(12) . . ?
O22 Mn5 Ca2 41.82(11) . . ?
O22 Mn5 O6 177.27(16) . . ?
O22 Mn5 O7 94.44(16) . . ?
O22 Mn5 O9 93.80(16) . . ?
O22 Mn5 O20 89.90(16) . . ?
O22 Mn5 O21 89.19(15) . . ?
Mn5 Mn6 Ca1 67.01(4) . . ?
Mn5 Mn6 Ca2 66.85(3) . . ?
Ca2 Mn6 Ca1 61.90(3) . . ?
O2 Mn6 Mn5 134.71(13) . . ?
O2 Mn6 Ca1 136.20(11) . . ?
O2 Mn6 Ca2 90.09(11) . . ?
O4 Mn6 Mn5 135.93(13) . . ?
O4 Mn6 Ca1 90.33(12) . . ?
O4 Mn6 Ca2 135.63(12) . . ?
O4 Mn6 O2 88.02(17) . . ?
O5 Mn6 Mn5 83.26(12) . . ?
O5 Mn6 Ca1 135.06(12) . . ?
O5 Mn6 Ca2 135.67(13) . . ?
O5 Mn6 O2 88.67(16) . . ?
O5 Mn6 O4 88.61(17) . . ?
O19 Mn6 Mn5 93.10(12) . . ?
O19 Mn6 Ca1 42.35(11) . . ?
O19 Mn6 Ca2 42.09(11) . . ?
O19 Mn6 O2 94.10(16) . . ?
O19 Mn6 O4 93.85(16) . . ?
O19 Mn6 O5 176.35(17) . . ?
O19 Mn6 O20 89.00(16) . . ?
O19 Mn6 O21 89.26(16) . . ?
O20 Mn6 Mn5 41.97(12) . . ?
O20 Mn6 Ca1 47.22(12) . . ?
O20 Mn6 Ca2 90.23(11) . . ?
O20 Mn6 O2 175.71(17) . . ?
O20 Mn6 O4 94.72(17) . . ?
O20 Mn6 O5 88.11(16) . . ?
O20 Mn6 O21 84.72(16) . . ?
O21 Mn6 Mn5 43.10(11) . . ?
O21 Mn6 Ca1 91.57(11) . . ?
O21 Mn6 Ca2 47.53(11) . . ?
O21 Mn6 O2 92.36(16) . . ?
O21 Mn6 O4 176.83(16) . . ?
O21 Mn6 O5 88.25(16) . . ?
Mn4 Ca1 Mn3 45.64(3) . . ?
O19 Ca1 Mn3 97.56(9) . . ?
O19 Ca1 Mn4 97.49(9) . . ?
O19 Ca1 O20 59.14(11) . . ?
O19 Ca1 O23 119.01(12) . . ?
O19 Ca1 O25 71.74(11) . . ?
O19 Ca1 O26 59.82(12) . . ?
O19 Ca1 C50 113.60(17) . . ?
O20 Ca1 Mn3 124.83(9) . . ?
O20 Ca1 Mn4 85.55(9) . . ?
O20 Ca1 C50 69.12(17) . . ?
O22 Ca1 Mn3 65.63(8) . . ?
O22 Ca1 Mn4 30.03(8) . . ?
O22 Ca1 O19 71.35(12) . . ?
O22 Ca1 O20 59.70(11) . . ?
O22 Ca1 O23 60.30(11) . . ?
O22 Ca1 O25 71.49(12) . . ?
O22 Ca1 O26 118.06(12) . . ?
O22 Ca1 C50 114.86(18) . . ?
O23 Ca1 Mn3 30.32(8) . . ?
O23 Ca1 Mn4 30.72(8) . . ?
O23 Ca1 O20 115.10(12) . . ?
O23 Ca1 O26 113.74(12) . . ?
O23 Ca1 C50 119.02(18) . . ?
O25 Ca1 Mn3 29.75(8) . . ?
O25 Ca1 Mn4 65.48(9) . . ?
O25 Ca1 O20 118.37(12) . . ?
O25 Ca1 O23 59.69(12) . . ?
O25 Ca1 O26 59.17(12) . . ?
O25 Ca1 C50 172.46(18) . . ?
O26 Ca1 Mn3 84.72(9) . . ?
O26 Ca1 Mn4 124.21(9) . . ?
O26 Ca1 O20 114.28(12) . . ?
O26 Ca1 C50 118.11(18) . . ?
O28 Ca1 Mn3 161.24(13) . . ?
O28 Ca1 Mn4 143.88(13) . . ?
O28 Ca1 O19 96.36(14) . . ?
O28 Ca1 O20 73.40(15) . . ?
O28 Ca1 O22 131.32(15) . . ?
O28 Ca1 O23 143.31(15) . . ?
O28 Ca1 O25 150.59(16) . . ?
O28 Ca1 O26 91.49(15) . . ?
O28 Ca1 O30 78.15(17) . . ?
O28 Ca1 C50 27.20(18) . . ?
O29 Ca1 Mn3 121.84(13) . . ?
O29 Ca1 Mn4 91.62(13) . . ?
O29 Ca1 O19 130.72(15) . . ?
O29 Ca1 O20 73.58(15) . . ?
O29 Ca1 O22 97.44(15) . . ?
O29 Ca1 O23 91.98(15) . . ?
O29 Ca1 O25 151.58(15) . . ?
O29 Ca1 O26 143.00(15) . . ?
O29 Ca1 O28 54.74(17) . . ?
O29 Ca1 O30 80.77(18) . . ?
O29 Ca1 C50 27.70(18) . . ?
O30 Ca1 Mn3 83.09(12) . . ?
O30 Ca1 Mn4 112.13(13) . . ?
O30 Ca1 O19 136.77(16) . . ?
O30 Ca1 O20 149.30(15) . . ?
O30 Ca1 O22 142.11(15) . . ?
O30 Ca1 O23 81.87(15) . . ?
O30 Ca1 O25 92.16(15) . . ?
O30 Ca1 O26 77.34(15) . . ?
O30 Ca1 C50 80.3(2) . . ?
C50 Ca1 Mn3 147.55(16) . . ?
C50 Ca1 Mn4 117.69(16) . . ?
Mn1 Ca2 Mn5 96.60(3) . . ?
Mn2 Ca2 Mn1 46.13(3) . . ?
Mn2 Ca2 Mn5 119.59(4) . . ?
O19 Ca2 Mn1 30.12(9) . . ?
O19 Ca2 Mn2 67.28(9) . . ?
O19 Ca2 Mn5 66.48(9) . . ?
O19 Ca2 O21 61.52(12) . . ?
O19 Ca2 O24 122.78(12) . . ?
O19 Ca2 O27 61.92(12) . . ?
O19 Ca2 O32 139.32(14) . . ?
O19 Ca2 O33 88.57(13) . . ?
O21 Ca2 Mn1 87.25(9) . . ?
O21 Ca2 Mn2 128.59(9) . . ?
O21 Ca2 Mn5 31.85(8) . . ?
O21 Ca2 O24 116.62(11) . . ?
O22 Ca2 Mn1 99.76(9) . . ?
O22 Ca2 Mn2 100.48(9) . . ?
O22 Ca2 Mn5 29.98(8) . . ?
O22 Ca2 O19 73.88(12) . . ?
O22 Ca2 O21 61.67(11) . . ?
O22 Ca2 O24 61.37(11) . . ?
O22 Ca2 O25 74.62(12) . . ?
O22 Ca2 O27 123.66(12) . . ?
O22 Ca2 O32 139.00(13) . . ?
O22 Ca2 O33 137.90(13) . . ?
O22 Ca2 O34 88.32(13) . . ?
O24 Ca2 Mn1 127.48(9) . . ?
O24 Ca2 Mn2 86.96(9) . . ?
O24 Ca2 Mn5 87.09(8) . . ?
O25 Ca2 Mn1 66.88(9) . . ?
O25 Ca2 Mn2 30.16(9) . . ?
O25 Ca2 Mn5 100.52(9) . . ?
O25 Ca2 O19 74.69(12) . . ?
O25 Ca2 O21 124.14(12) . . ?
O25 Ca2 O24 60.98(12) . . ?
O25 Ca2 O27 61.81(12) . . ?
O25 Ca2 O32 90.52(13) . . ?
O25 Ca2 O33 137.70(14) . . ?
O25 Ca2 O34 137.77(14) . . ?
O27 Ca2 Mn1 31.93(8) . . ?
O27 Ca2 Mn2 31.83(8) . . ?
O27 Ca2 Mn5 128.16(8) . . ?
O27 Ca2 O21 116.57(12) . . ?
O27 Ca2 O24 116.63(12) . . ?
O32 Ca2 Mn1 109.21(10) . . ?
O32 Ca2 Mn2 80.87(10) . . ?
O32 Ca2 Mn5 154.18(11) . . ?
O32 Ca2 O21 145.34(13) . . ?
O32 Ca2 O24 77.92(12) . . ?
O32 Ca2 O27 77.62(13) . . ?
O33 Ca2 Mn1 79.13(10) . . ?
O33 Ca2 Mn2 107.54(11) . . ?
O33 Ca2 Mn5 107.93(10) . . ?
O33 Ca2 O21 76.29(12) . . ?
O33 Ca2 O24 148.65(13) . . ?
O33 Ca2 O27 75.98(13) . . ?
O33 Ca2 O32 77.24(13) . . ?
O34 Ca2 Mn1 155.28(11) . . ?
O34 Ca2 Mn2 155.15(11) . . ?
O34 Ca2 Mn5 78.79(10) . . ?
O34 Ca2 O19 137.51(13) . . ?
O34 Ca2 O21 76.03(13) . . ?
O34 Ca2 O24 76.88(13) . . ?
O34 Ca2 O27 148.03(13) . . ?
O34 Ca2 O32 77.41(14) . . ?
O34 Ca2 O33 79.29(14) . . ?
C5 O1 Mn1 132.4(4) . . ?
C5 O2 Mn6 130.7(4) . . ?
C10 O3 Mn1 130.8(4) . . ?
C10 O4 Mn6 131.5(4) . . ?
C15 O5 Mn6 123.8(4) . . ?
C15 O6 Mn5 123.7(4) . . ?
C20 O7 Mn5 131.8(4) . . ?
C20 O8 Mn4 131.4(4) . . ?
C25 O9 Mn5 131.8(4) . . ?
C25 O10 Mn4 131.7(4) . . ?
C30 O11 Mn4 124.2(4) . . ?
C30 O12 Mn3 123.8(4) . . ?
C40 O13 Mn3 131.5(4) . . ?
C40 O14 Mn2 131.1(4) . . ?
C35 O15 Mn3 131.7(3) . . ?
C35 O16 Mn2 131.3(4) . . ?
C45 O17 Mn2 123.3(4) . . ?
C45 O18 Mn1 123.3(3) . . ?
Mn1 O19 Ca1 107.15(16) . . ?
Mn1 O19 Ca2 107.54(16) . . ?
Mn6 O19 Mn1 127.17(19) . . ?
Mn6 O19 Ca1 108.46(16) . . ?
Mn6 O19 Ca2 107.99(16) . . ?
Ca2 O19 Ca1 93.26(12) . . ?
Mn5 O20 Mn6 96.01(17) . . ?
Mn5 O20 Ca1 101.74(14) . . ?
Mn6 O20 Ca1 102.49(15) . . ?
Mn5 O21 Mn6 93.77(16) . . ?
Mn5 O21 Ca2 100.50(14) . . ?
Mn6 O21 Ca2 100.65(15) . . ?
Mn4 O22 Ca1 106.38(16) . . ?
Mn4 O22 Ca2 108.72(16) . . ?
Mn5 O22 Mn4 127.2(2) . . ?
Mn5 O22 Ca1 107.56(16) . . ?
Mn5 O22 Ca2 108.20(15) . . ?
Ca2 O22 Ca1 93.62(12) . . ?
Mn3 O23 Mn4 95.96(17) . . ?
Mn3 O23 Ca1 103.76(16) . . ?
Mn4 O23 Ca1 102.98(15) . . ?
Mn3 O24 Mn4 94.04(16) . . ?
Mn3 O24 Ca2 100.26(15) . . ?
Mn4 O24 Ca2 100.08(14) . . ?
Mn2 O25 Ca1 107.61(16) . . ?
Mn2 O25 Ca2 107.64(16) . . ?
Mn3 O25 Mn2 127.7(2) . . ?
Mn3 O25 Ca1 106.24(16) . . ?
Mn3 O25 Ca2 109.13(16) . . ?
Ca2 O25 Ca1 92.96(12) . . ?
Mn1 O26 Mn2 95.73(17) . . ?
Mn1 O26 Ca1 102.27(16) . . ?
Mn2 O26 Ca1 103.43(16) . . ?
Mn1 O27 Ca2 100.77(15) . . ?
Mn2 O27 Mn1 93.56(16) . . ?
Mn2 O27 Ca2 100.69(15) . . ?
C50 O28 Ca1 91.3(4) . . ?
C50 O29 Ca1 91.2(4) . . ?
C52 O30 Ca1 127.8(5) . . ?
C52 O31 C53 115.4(10) . . ?
Ca2 O32 H32A 111.0 . . ?
Ca2 O32 H32B 110.7 . . ?
H32A O32 H32B 107.8 . . ?
Ca2 O33 H33A 110.3 . . ?
Ca2 O33 H33B 111.0 . . ?
H33A O33 H33B 107.9 . . ?
Ca2 O34 H34A 110.1 . . ?
Ca2 O34 H34B 110.4 . . ?
H34A O34 H34B 108.6 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C3 110.1(6) . . ?
C2 C4 C1 110.7(6) . . ?
C2 C4 C3 110.1(6) . . ?
C2 C4 C5 110.6(5) . . ?
C5 C4 C1 105.2(5) . . ?
C5 C4 C3 109.9(5) . . ?
O1 C5 O2 126.2(5) . . ?
O1 C5 C4 117.0(5) . . ?
O2 C5 C4 116.5(5) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C6 H6A 109.5 . . ?
C9 C6 H6B 109.5 . . ?
C9 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
C9 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C6 C9 C8 110.0(7) . . ?
C6 C9 C10 110.2(6) . . ?
C7 C9 C6 112.0(7) . . ?
C7 C9 C8 107.7(7) . . ?
C7 C9 C10 107.6(6) . . ?
C10 C9 C8 109.3(6) . . ?
O3 C10 C9 114.6(6) . . ?
O4 C10 O3 126.7(5) . . ?
O4 C10 C9 118.6(5) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C11 H11A 109.5 . . ?
C14 C11 H11B 109.5 . . ?
C14 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C12 H12A 109.5 . . ?
C14 C12 H12B 109.5 . . ?
C14 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C11 C14 C12 111.5(7) . . ?
C11 C14 C13 110.0(7) . . ?
C12 C14 C13 110.1(6) . . ?
C15 C14 C11 109.2(5) . . ?
C15 C14 C12 105.4(6) . . ?
C15 C14 C13 110.5(6) . . ?
O5 C15 C14 117.6(5) . . ?
O6 C15 O5 125.5(5) . . ?
O6 C15 C14 117.0(6) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C16 H16A 109.5 . . ?
C19 C16 H16B 109.5 . . ?
C19 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C17 H17A 109.5 . . ?
C19 C17 H17B 109.5 . . ?
C19 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
C16 C19 C18 110.5(7) . . ?
C16 C19 C20 110.9(6) . . ?
C17 C19 C16 110.3(7) . . ?
C17 C19 C18 108.9(7) . . ?
C17 C19 C20 108.0(6) . . ?
C18 C19 C20 108.1(6) . . ?
O7 C20 O8 126.4(5) . . ?
O7 C20 C19 118.2(5) . . ?
O8 C20 C19 115.3(5) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C21 C24 C22 109.3(6) . . ?
C21 C24 C25 110.5(5) . . ?
C22 C24 C25 105.4(5) . . ?
C23 C24 C21 110.0(6) . . ?
C23 C24 C22 111.2(6) . . ?
C23 C24 C25 110.5(5) . . ?
O9 C25 O10 126.0(5) . . ?
O9 C25 C24 116.4(5) . . ?
O10 C25 C24 117.5(5) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C26 H26A 109.5 . . ?
C29 C26 H26B 109.5 . . ?
C29 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C27 H27A 109.5 . . ?
C29 C27 H27B 109.5 . . ?
C29 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C26 C29 C27 102.3(11) . . ?
C28 C29 C26 123.5(13) . . ?
C28 C29 C27 105.6(11) . . ?
C30 C29 C26 110.2(8) . . ?
C30 C29 C27 105.6(8) . . ?
C30 C29 C28 108.0(10) . . ?
C30 C29 C26A 106.3(7) . . ?
C30 C29 C28A 111.1(14) . . ?
C27A C29 C30 107.7(10) . . ?
C27A C29 C26A 110.5(12) . . ?
C27A C29 C28A 118.3(15) . . ?
C28A C29 C26A 102.3(14) . . ?
O11 C30 O12 124.9(5) . . ?
O11 C30 C29 118.6(5) . . ?
O12 C30 C29 116.6(5) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C31 H31A 109.5 . . ?
C34 C31 H31B 109.5 . . ?
C34 C31 H31C 109.5 . . ?
H32C C32 H32D 109.5 . . ?
H32C C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
C34 C32 H32C 109.5 . . ?
C34 C32 H32D 109.5 . . ?
C34 C32 H32E 109.5 . . ?
H33C C33 H33D 109.5 . . ?
H33C C33 H33E 109.5 . . ?
H33D C33 H33E 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C34 C33 H33D 109.5 . . ?
C34 C33 H33E 109.5 . . ?
C31 C34 C32 109.9(6) . . ?
C31 C34 C35 110.3(5) . . ?
C33 C34 C31 109.8(6) . . ?
C33 C34 C32 110.0(5) . . ?
C33 C34 C35 111.5(5) . . ?
C35 C34 C32 105.2(5) . . ?
O15 C35 O16 125.7(5) . . ?
O15 C35 C34 117.1(5) . . ?
O16 C35 C34 117.0(5) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C36 H36A 109.5 . . ?
C39 C36 H36B 109.5 . . ?
C39 C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C37 H37A 109.5 . . ?
C39 C37 H37B 109.5 . . ?
C39 C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C36 C39 C37 109.5(7) . . ?
C38 C39 C36 110.3(6) . . ?
C38 C39 C37 110.0(6) . . ?
C38 C39 C40 110.9(5) . . ?
C40 C39 C36 111.7(5) . . ?
C40 C39 C37 104.3(5) . . ?
O13 C40 O14 126.4(5) . . ?
O13 C40 C39 118.6(5) . . ?
O14 C40 C39 114.9(5) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C41 H41A 109.5 . . ?
C44 C41 H41B 109.5 . . ?
C44 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C42 H42A 109.5 . . ?
C44 C42 H42B 109.5 . . ?
C44 C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C41 C44 C43 110.3(6) . . ?
C41 C44 C45 110.0(5) . . ?
C42 C44 C41 110.9(6) . . ?
C42 C44 C43 110.8(6) . . ?
C42 C44 C45 108.7(5) . . ?
C43 C44 C45 106.0(5) . . ?
O17 C45 C44 116.0(5) . . ?
O18 C45 O17 126.0(5) . . ?
O18 C45 C44 118.0(5) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C46 H46A 109.5 . . ?
C49 C46 H46B 109.5 . . ?
C49 C46 H46C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C47 H47A 109.5 . . ?
C49 C47 H47B 109.5 . . ?
C49 C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
C46 C49 C47 111.9(10) . . ?
C46 C49 C50 111.2(7) . . ?
C47 C49 C50 103.1(8) . . ?
C48 C49 C46 107.7(9) . . ?
C48 C49 C47 112.6(10) . . ?
C48 C49 C50 110.3(8) . . ?
O28 C50 Ca1 61.5(3) . . ?
O28 C50 O29 122.0(6) . . ?
O28 C50 C49 119.5(7) . . ?
O29 C50 Ca1 61.1(3) . . ?
O29 C50 C49 118.4(7) . . ?
C49 C50 Ca1 169.8(6) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
O30 C52 O31 123.1(10) . . ?
O30 C52 C51 125.3(8) . . ?
O31 C52 C51 111.5(8) . . ?
O31 C53 H53A 109.1 . . ?
O31 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 O31 112.5(15) . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C59 O35 H35 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C55 H55A 109.5 . . ?
C58 C55 H55B 109.5 . . ?
C58 C55 H55C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C56 H56A 109.5 . . ?
C58 C56 H56B 109.5 . . ?
C58 C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C55 C58 C56 108.1(7) . . ?
C55 C58 C59 109.4(5) . . ?
C57 C58 C55 110.1(7) . . ?
C57 C58 C56 110.1(8) . . ?
C57 C58 C59 109.7(7) . . ?
C59 C58 C56 109.4(6) . . ?
O35 C59 C58 113.2(6) . . ?
O36 C59 O35 123.2(6) . . ?
O36 C59 C58 123.6(6) . . ?
C61 O38 C62 93.6(12) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
O37 C61 C60 117.9(13) . . ?
O38 C61 O37 152.0(19) . . ?
O38 C61 C60 89.8(13) . . ?
O38 C62 H62A 109.4 . . ?
O38 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 O38 111.3(10) . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C29 C26A H26D 109.5 . . ?
C29 C26A H26E 109.5 . . ?
C29 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C29 C27A H27D 109.5 . . ?
C29 C27A H27E 109.5 . . ?
C29 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C29 C28A H28D 109.5 . . ?
C29 C28A H28E 109.5 . . ?
C29 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C68 O40 H40 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C64 H64A 109.5 . . ?
C67 C64 H64B 109.5 . . ?
C67 C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C65 H65A 109.5 . . ?
C67 C65 H65B 109.5 . . ?
C67 C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
C64 C67 C66 109.2(7) . . ?
C64 C67 C68 110.3(6) . . ?
C65 C67 C64 110.9(7) . . ?
C65 C67 C66 108.7(7) . . ?
C65 C67 C68 109.0(6) . . ?
C66 C67 C68 108.7(6) . . ?
O39 C68 O40 123.6(6) . . ?
O39 C68 C67 123.5(6) . . ?
O40 C68 C67 113.0(6) . . ?
C73 O41 H41 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C69 H69A 109.5 . . ?
C72 C69 H69B 109.5 . . ?
C72 C69 H69C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C70 H70A 109.5 . . ?
C72 C70 H70B 109.5 . . ?
C72 C70 H70C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C69 C72 C70 105.9(10) . . ?
C69 C72 C73 110.6(7) . . ?
C70 C72 C73 110.2(7) . . ?
C71 C72 C69 114.0(10) . . ?
C71 C72 C70 107.7(9) . . ?
C71 C72 C73 108.4(7) . . ?
O41 C73 C72 114.3(6) . . ?
O42 C73 O41 123.3(6) . . ?
O42 C73 C72 122.4(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O32 H32A O36 0.88 2.15 3.005(7) 163.7 .
O32 H32B O39 0.88 2.16 2.999(7) 159.7 .
O33 H33A O42 0.88 2.07 2.929(7) 165.2 .
O33 H33B O36 0.88 2.03 2.891(6) 165.4 .
O34 H34A O39 0.87 2.01 2.864(6) 168.1 .
O34 H34B O42 0.87 2.04 2.893(6) 166.3 .
O35 H35 O27 0.82 1.82 2.631(5) 170.2 .
O40 H40 O24 0.82 1.85 2.660(5) 167.9 .
O41 H41 O21 0.82 1.84 2.650(6) 169.1 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 Mn2 O25 Mn3 -177.8(2) . . . . ?
Mn1 Mn2 O25 Ca1 -49.75(13) . . . . ?
Mn1 Mn2 O25 Ca2 49.33(13) . . . . ?
Mn1 Mn2 O26 Ca1 104.09(19) . . . . ?
Mn1 Mn2 O27 Ca2 -101.67(17) . . . . ?
Mn1 O1 C5 O2 5.0(9) . . . . ?
Mn1 O1 C5 C4 179.0(4) . . . . ?
Mn1 O3 C10 O4 8.4(10) . . . . ?
Mn1 O3 C10 C9 -170.1(4) . . . . ?
Mn1 O18 C45 O17 5.6(9) . . . . ?
Mn1 O18 C45 C44 -174.1(4) . . . . ?
Mn2 Mn1 O19 Mn6 -178.4(2) . . . . ?
Mn2 Mn1 O19 Ca1 51.10(13) . . . . ?
Mn2 Mn1 O19 Ca2 -48.10(13) . . . . ?
Mn2 Mn1 O26 Ca1 -105.11(19) . . . . ?
Mn2 Mn1 O27 Ca2 101.59(17) . . . . ?
Mn2 O14 C40 O13 -6.7(9) . . . . ?
Mn2 O14 C40 C39 169.5(4) . . . . ?
Mn2 O16 C35 O15 -7.3(8) . . . . ?
Mn2 O16 C35 C34 178.0(4) . . . . ?
Mn2 O17 C45 O18 -6.1(9) . . . . ?
Mn2 O17 C45 C44 173.6(4) . . . . ?
Mn3 Mn4 O22 Mn5 -179.4(2) . . . . ?
Mn3 Mn4 O22 Ca1 -51.21(12) . . . . ?
Mn3 Mn4 O22 Ca2 48.52(14) . . . . ?
Mn3 Mn4 O23 Ca1 105.63(19) . . . . ?
Mn3 Mn4 O24 Ca2 -101.18(17) . . . . ?
Mn3 O12 C30 O11 4.2(9) . . . . ?
Mn3 O12 C30 C29 -176.1(5) . . . . ?
Mn3 O13 C40 O14 7.4(9) . . . . ?
Mn3 O13 C40 C39 -168.6(4) . . . . ?
Mn3 O15 C35 O16 9.1(8) . . . . ?
Mn3 O15 C35 C34 -176.2(4) . . . . ?
Mn4 Mn3 O23 Ca1 -104.95(18) . . . . ?
Mn4 Mn3 O24 Ca2 101.01(16) . . . . ?
Mn4 Mn3 O25 Mn2 179.4(2) . . . . ?
Mn4 Mn3 O25 Ca1 50.86(13) . . . . ?
Mn4 Mn3 O25 Ca2 -48.23(14) . . . . ?
Mn4 O8 C20 O7 -6.9(10) . . . . ?
Mn4 O8 C20 C19 169.2(4) . . . . ?
Mn4 O10 C25 O9 -4.9(8) . . . . ?
Mn4 O10 C25 C24 180.0(4) . . . . ?
Mn4 O11 C30 O12 -4.7(9) . . . . ?
Mn4 O11 C30 C29 175.6(5) . . . . ?
Mn5 Mn6 O19 Mn1 179.7(2) . . . . ?
Mn5 Mn6 O19 Ca1 -50.20(13) . . . . ?
Mn5 Mn6 O19 Ca2 49.67(13) . . . . ?
Mn5 Mn6 O20 Ca1 103.47(17) . . . . ?
Mn5 Mn6 O21 Ca2 -101.43(17) . . . . ?
Mn5 O6 C15 O5 3.1(8) . . . . ?
Mn5 O6 C15 C14 -177.1(4) . . . . ?
Mn5 O7 C20 O8 4.3(10) . . . . ?
Mn5 O7 C20 C19 -171.7(4) . . . . ?
Mn5 O9 C25 O10 3.4(8) . . . . ?
Mn5 O9 C25 C24 178.5(4) . . . . ?
Mn6 Mn5 O20 Ca1 -104.12(18) . . . . ?
Mn6 Mn5 O21 Ca2 101.57(17) . . . . ?
Mn6 Mn5 O22 Mn4 178.8(2) . . . . ?
Mn6 Mn5 O22 Ca1 51.17(13) . . . . ?
Mn6 Mn5 O22 Ca2 -48.84(14) . . . . ?
Mn6 O2 C5 O1 -2.2(9) . . . . ?
Mn6 O2 C5 C4 -176.3(4) . . . . ?
Mn6 O4 C10 O3 -3.0(10) . . . . ?
Mn6 O4 C10 C9 175.5(4) . . . . ?
Mn6 O5 C15 O6 -3.0(9) . . . . ?
Mn6 O5 C15 C14 177.3(4) . . . . ?
Ca1 Mn1 O19 Mn6 130.5(3) . . . . ?
Ca1 Mn1 O19 Ca2 -99.21(17) . . . . ?
Ca1 Mn1 O26 Mn2 105.11(19) . . . . ?
Ca1 Mn1 O27 Mn2 -53.72(13) . . . . ?
Ca1 Mn1 O27 Ca2 47.88(11) . . . . ?
Ca1 Mn2 O25 Mn3 -128.0(3) . . . . ?
Ca1 Mn2 O25 Ca2 99.08(18) . . . . ?
Ca1 Mn2 O26 Mn1 -104.09(19) . . . . ?
Ca1 Mn2 O27 Mn1 53.05(13) . . . . ?
Ca1 Mn2 O27 Ca2 -48.61(10) . . . . ?
Ca1 Mn3 O23 Mn4 104.95(18) . . . . ?
Ca1 Mn3 O24 Mn4 -52.29(12) . . . . ?
Ca1 Mn3 O24 Ca2 48.72(10) . . . . ?
Ca1 Mn3 O25 Mn2 128.6(3) . . . . ?
Ca1 Mn3 O25 Ca2 -99.10(19) . . . . ?
Ca1 Mn4 O22 Mn5 -128.1(3) . . . . ?
Ca1 Mn4 O22 Ca2 99.73(19) . . . . ?
Ca1 Mn4 O23 Mn3 -105.63(19) . . . . ?
Ca1 Mn4 O24 Mn3 52.54(12) . . . . ?
Ca1 Mn4 O24 Ca2 -48.64(11) . . . . ?
Ca1 Mn5 O20 Mn6 104.12(18) . . . . ?
Ca1 Mn5 O21 Mn6 -53.48(12) . . . . ?
Ca1 Mn5 O21 Ca2 48.10(11) . . . . ?
Ca1 Mn5 O22 Mn4 127.7(3) . . . . ?
Ca1 Mn5 O22 Ca2 -100.01(19) . . . . ?
Ca1 Mn6 O19 Mn1 -130.0(3) . . . . ?
Ca1 Mn6 O19 Ca2 99.87(19) . . . . ?
Ca1 Mn6 O20 Mn5 -103.47(17) . . . . ?
Ca1 Mn6 O21 Mn5 53.04(12) . . . . ?
Ca1 Mn6 O21 Ca2 -48.40(10) . . . . ?
Ca1 O28 C50 O29 8.8(7) . . . . ?
Ca1 O28 C50 C49 -168.4(7) . . . . ?
Ca1 O29 C50 O28 -8.8(7) . . . . ?
Ca1 O29 C50 C49 168.4(6) . . . . ?
Ca1 O30 C52 O31 127.6(9) . . . . ?
Ca1 O30 C52 C51 -54.7(12) . . . . ?
Ca2 Mn1 O19 Mn6 -130.2(3) . . . . ?
Ca2 Mn1 O19 Ca1 99.21(17) . . . . ?
Ca2 Mn1 O26 Mn2 54.27(13) . . . . ?
Ca2 Mn1 O26 Ca1 -50.84(11) . . . . ?
Ca2 Mn1 O27 Mn2 -101.59(17) . . . . ?
Ca2 Mn2 O25 Mn3 132.9(3) . . . . ?
Ca2 Mn2 O25 Ca1 -99.08(18) . . . . ?
Ca2 Mn2 O26 Mn1 -54.47(14) . . . . ?
Ca2 Mn2 O26 Ca1 49.63(11) . . . . ?
Ca2 Mn2 O27 Mn1 101.67(17) . . . . ?
Ca2 Mn3 O23 Mn4 54.96(13) . . . . ?
Ca2 Mn3 O23 Ca1 -49.99(12) . . . . ?
Ca2 Mn3 O24 Mn4 -101.01(16) . . . . ?
Ca2 Mn3 O25 Mn2 -132.3(3) . . . . ?
Ca2 Mn3 O25 Ca1 99.10(19) . . . . ?
Ca2 Mn4 O22 Mn5 132.1(3) . . . . ?
Ca2 Mn4 O22 Ca1 -99.73(19) . . . . ?
Ca2 Mn4 O23 Mn3 -55.01(13) . . . . ?
Ca2 Mn4 O23 Ca1 50.62(11) . . . . ?
Ca2 Mn4 O24 Mn3 101.18(17) . . . . ?
Ca2 Mn5 O20 Mn6 53.78(13) . . . . ?
Ca2 Mn5 O20 Ca1 -50.34(11) . . . . ?
Ca2 Mn5 O21 Mn6 -101.57(17) . . . . ?
Ca2 Mn5 O22 Mn4 -132.3(3) . . . . ?
Ca2 Mn5 O22 Ca1 100.01(19) . . . . ?
Ca2 Mn6 O19 Mn1 130.1(3) . . . . ?
Ca2 Mn6 O19 Ca1 -99.87(19) . . . . ?
Ca2 Mn6 O20 Mn5 -53.68(13) . . . . ?
Ca2 Mn6 O20 Ca1 49.79(11) . . . . ?
Ca2 Mn6 O21 Mn5 101.43(17) . . . . ?
O1 Mn1 O19 Mn6 -43.1(3) . . . . ?
O1 Mn1 O19 Ca1 -173.61(16) . . . . ?
O1 Mn1 O19 Ca2 87.18(17) . . . . ?
O1 Mn1 O27 Mn2 168.96(16) . . . . ?
O1 Mn1 O27 Ca2 -89.44(15) . . . . ?
O2 Mn6 O19 Mn1 44.5(3) . . . . ?
O2 Mn6 O19 Ca1 174.54(17) . . . . ?
O2 Mn6 O19 Ca2 -85.59(17) . . . . ?
O2 Mn6 O21 Mn5 -170.60(15) . . . . ?
O2 Mn6 O21 Ca2 87.97(15) . . . . ?
O3 Mn1 O19 Mn6 46.7(3) . . . . ?
O3 Mn1 O19 Ca1 -83.80(17) . . . . ?
O3 Mn1 O19 Ca2 177.00(17) . . . . ?
O3 Mn1 O26 Mn2 -169.78(18) . . . . ?
O3 Mn1 O26 Ca1 85.11(17) . . . . ?
O4 Mn6 O19 Mn1 -43.8(3) . . . . ?
O4 Mn6 O19 Ca1 86.25(17) . . . . ?
O4 Mn6 O19 Ca2 -173.88(17) . . . . ?
O4 Mn6 O20 Mn5 170.47(16) . . . . ?
O4 Mn6 O20 Ca1 -86.06(16) . . . . ?
O5 Mn6 O20 Mn5 82.02(17) . . . . ?
O5 Mn6 O20 Ca1 -174.51(16) . . . . ?
O5 Mn6 O21 Mn5 -82.00(16) . . . . ?
O5 Mn6 O21 Ca2 176.56(15) . . . . ?
O6 Mn5 O20 Mn6 -82.20(17) . . . . ?
O6 Mn5 O20 Ca1 173.67(15) . . . . ?
O6 Mn5 O21 Mn6 82.34(17) . . . . ?
O6 Mn5 O21 Ca2 -176.09(16) . . . . ?
O7 Mn5 O20 Mn6 -169.96(16) . . . . ?
O7 Mn5 O20 Ca1 85.92(16) . . . . ?
O7 Mn5 O22 Mn4 42.4(3) . . . . ?
O7 Mn5 O22 Ca1 -85.29(17) . . . . ?
O7 Mn5 O22 Ca2 174.70(17) . . . . ?
O8 Mn4 O22 Mn5 -43.7(3) . . . . ?
O8 Mn4 O22 Ca1 84.43(17) . . . . ?
O8 Mn4 O22 Ca2 -175.84(17) . . . . ?
O8 Mn4 O23 Mn3 169.36(16) . . . . ?
O8 Mn4 O23 Ca1 -85.01(16) . . . . ?
O9 Mn5 O21 Mn6 169.98(16) . . . . ?
O9 Mn5 O21 Ca2 -88.44(15) . . . . ?
O9 Mn5 O22 Mn4 -46.2(3) . . . . ?
O9 Mn5 O22 Ca1 -173.89(16) . . . . ?
O9 Mn5 O22 Ca2 86.10(17) . . . . ?
O10 Mn4 O22 Mn5 45.2(3) . . . . ?
O10 Mn4 O22 Ca1 173.32(16) . . . . ?
O10 Mn4 O22 Ca2 -86.95(17) . . . . ?
O10 Mn4 O24 Mn3 -170.76(16) . . . . ?
O10 Mn4 O24 Ca2 88.06(15) . . . . ?
O11 Mn4 O23 Mn3 81.75(17) . . . . ?
O11 Mn4 O23 Ca1 -172.62(16) . . . . ?
O11 Mn4 O24 Mn3 -81.44(17) . . . . ?
O11 Mn4 O24 Ca2 177.38(16) . . . . ?
O12 Mn3 O23 Mn4 -82.47(17) . . . . ?
O12 Mn3 O23 Ca1 172.57(17) . . . . ?
O12 Mn3 O24 Mn4 81.66(17) . . . . ?
O12 Mn3 O24 Ca2 -177.33(15) . . . . ?
O13 Mn3 O23 Mn4 -169.74(16) . . . . ?
O13 Mn3 O23 Ca1 85.31(16) . . . . ?
O13 Mn3 O25 Mn2 42.9(3) . . . . ?
O13 Mn3 O25 Ca1 -85.71(17) . . . . ?
O13 Mn3 O25 Ca2 175.19(17) . . . . ?
O14 Mn2 O25 Mn3 -42.8(3) . . . . ?
O14 Mn2 O25 Ca1 85.24(17) . . . . ?
O14 Mn2 O25 Ca2 -175.68(16) . . . . ?
O14 Mn2 O26 Mn1 168.57(17) . . . . ?
O14 Mn2 O26 Ca1 -87.34(16) . . . . ?
O15 Mn3 O24 Mn4 170.22(15) . . . . ?
O15 Mn3 O24 Ca2 -88.77(15) . . . . ?
O15 Mn3 O25 Mn2 -45.9(3) . . . . ?
O15 Mn3 O25 Ca1 -174.51(16) . . . . ?
O15 Mn3 O25 Ca2 86.39(17) . . . . ?
O16 Mn2 O25 Mn3 46.7(3) . . . . ?
O16 Mn2 O25 Ca1 174.77(16) . . . . ?
O16 Mn2 O25 Ca2 -86.15(17) . . . . ?
O16 Mn2 O27 Mn1 -170.95(16) . . . . ?
O16 Mn2 O27 Ca2 87.39(15) . . . . ?
O17 Mn2 O26 Mn1 81.81(17) . . . . ?
O17 Mn2 O26 Ca1 -174.10(16) . . . . ?
O17 Mn2 O27 Mn1 -81.76(17) . . . . ?
O17 Mn2 O27 Ca2 176.57(15) . . . . ?
O18 Mn1 O26 Mn2 -82.11(17) . . . . ?
O18 Mn1 O26 Ca1 172.79(15) . . . . ?
O18 Mn1 O27 Mn2 81.52(17) . . . . ?
O18 Mn1 O27 Ca2 -176.89(15) . . . . ?
O19 Mn1 O26 Mn2 96.60(17) . . . . ?
O19 Mn1 O26 Ca1 -8.50(15) . . . . ?
O19 Mn1 O27 Mn2 -96.77(17) . . . . ?
O19 Mn1 O27 Ca2 4.82(15) . . . . ?
O19 Mn6 O20 Mn5 -95.75(17) . . . . ?
O19 Mn6 O20 Ca1 7.72(15) . . . . ?
O19 Mn6 O21 Mn5 95.33(16) . . . . ?
O19 Mn6 O21 Ca2 -6.11(15) . . . . ?
O20 Mn5 O21 Mn6 -6.27(15) . . . . ?
O20 Mn5 O21 Ca2 95.31(16) . . . . ?
O20 Mn5 O22 Mn4 137.0(3) . . . . ?
O20 Mn5 O22 Ca1 9.28(16) . . . . ?
O20 Mn5 O22 Ca2 -90.72(17) . . . . ?
O20 Mn6 O19 Mn1 -138.5(3) . . . . ?
O20 Mn6 O19 Ca1 -8.42(17) . . . . ?
O20 Mn6 O19 Ca2 91.45(17) . . . . ?
O20 Mn6 O21 Mn5 6.26(16) . . . . ?
O20 Mn6 O21 Ca2 -95.17(15) . . . . ?
O21 Mn5 O20 Mn6 6.40(16) . . . . ?
O21 Mn5 O20 Ca1 -97.72(15) . . . . ?
O21 Mn5 O22 Mn4 -138.2(3) . . . . ?
O21 Mn5 O22 Ca1 94.10(17) . . . . ?
O21 Mn5 O22 Ca2 -5.91(17) . . . . ?
O21 Mn6 O19 Mn1 136.8(3) . . . . ?
O21 Mn6 O19 Ca1 -93.15(16) . . . . ?
O21 Mn6 O19 Ca2 6.72(16) . . . . ?
O21 Mn6 O20 Mn5 -6.40(16) . . . . ?
O21 Mn6 O20 Ca1 97.07(15) . . . . ?
O22 Mn4 O23 Mn3 -96.51(17) . . . . ?
O22 Mn4 O23 Ca1 9.12(16) . . . . ?
O22 Mn4 O24 Mn3 96.05(16) . . . . ?
O22 Mn4 O24 Ca2 -5.14(15) . . . . ?
O22 Mn5 O20 Mn6 95.60(17) . . . . ?
O22 Mn5 O20 Ca1 -8.53(15) . . . . ?
O22 Mn5 O21 Mn6 -96.24(16) . . . . ?
O22 Mn5 O21 Ca2 5.33(16) . . . . ?
O23 Mn3 O24 Mn4 -6.90(16) . . . . ?
O23 Mn3 O24 Ca2 94.12(15) . . . . ?
O23 Mn3 O25 Mn2 137.5(3) . . . . ?
O23 Mn3 O25 Ca1 8.91(17) . . . . ?
O23 Mn3 O25 Ca2 -90.19(17) . . . . ?
O23 Mn4 O22 Mn5 -137.7(3) . . . . ?
O23 Mn4 O22 Ca1 -9.56(16) . . . . ?
O23 Mn4 O22 Ca2 90.17(17) . . . . ?
O23 Mn4 O24 Mn3 6.86(15) . . . . ?
O23 Mn4 O24 Ca2 -94.32(15) . . . . ?
O24 Mn3 O23 Mn4 7.01(16) . . . . ?
O24 Mn3 O23 Ca1 -97.94(16) . . . . ?
O24 Mn3 O25 Mn2 -137.7(3) . . . . ?
O24 Mn3 O25 Ca1 93.69(16) . . . . ?
O24 Mn3 O25 Ca2 -5.41(17) . . . . ?
O24 Mn4 O22 Mn5 137.9(3) . . . . ?
O24 Mn4 O22 Ca1 -93.95(16) . . . . ?
O24 Mn4 O22 Ca2 5.78(17) . . . . ?
O24 Mn4 O23 Mn3 -7.00(16) . . . . ?
O24 Mn4 O23 Ca1 98.63(16) . . . . ?
O25 Mn2 O26 Mn1 -96.66(17) . . . . ?
O25 Mn2 O26 Ca1 7.44(16) . . . . ?
O25 Mn2 O27 Mn1 96.06(16) . . . . ?
O25 Mn2 O27 Ca2 -5.61(15) . . . . ?
O25 Mn3 O23 Mn4 96.34(17) . . . . ?
O25 Mn3 O23 Ca1 -8.61(16) . . . . ?
O25 Mn3 O24 Mn4 -96.21(16) . . . . ?
O25 Mn3 O24 Ca2 4.80(15) . . . . ?
O26 Mn1 O19 Mn6 139.7(3) . . . . ?
O26 Mn1 O19 Ca1 9.13(16) . . . . ?
O26 Mn1 O19 Ca2 -90.07(17) . . . . ?
O26 Mn1 O27 Mn2 -7.04(16) . . . . ?
O26 Mn1 O27 Ca2 94.56(16) . . . . ?
O26 Mn2 O25 Mn3 -135.9(3) . . . . ?
O26 Mn2 O25 Ca1 -7.90(17) . . . . ?
O26 Mn2 O25 Ca2 91.18(17) . . . . ?
O26 Mn2 O27 Mn1 7.02(16) . . . . ?
O26 Mn2 O27 Ca2 -94.64(16) . . . . ?
O27 Mn1 O19 Mn6 -135.5(3) . . . . ?
O27 Mn1 O19 Ca1 93.94(16) . . . . ?
O27 Mn1 O19 Ca2 -5.26(16) . . . . ?
O27 Mn1 O26 Mn2 7.16(17) . . . . ?
O27 Mn1 O26 Ca1 -97.95(16) . . . . ?
O27 Mn2 O25 Mn3 139.0(3) . . . . ?
O27 Mn2 O25 Ca1 -92.93(16) . . . . ?
O27 Mn2 O25 Ca2 6.15(16) . . . . ?
O27 Mn2 O26 Mn1 -7.19(17) . . . . ?
O27 Mn2 O26 Ca1 96.90(16) . . . . ?
C1 C4 C5 O1 -90.6(6) . . . . ?
C1 C4 C5 O2 84.0(7) . . . . ?
C2 C4 C5 O1 149.8(5) . . . . ?
C2 C4 C5 O2 -35.6(7) . . . . ?
C3 C4 C5 O1 27.9(8) . . . . ?
C3 C4 C5 O2 -157.4(6) . . . . ?
C6 C9 C10 O3 -174.8(7) . . . . ?
C6 C9 C10 O4 6.6(10) . . . . ?
C7 C9 C10 O3 62.8(8) . . . . ?
C7 C9 C10 O4 -115.8(7) . . . . ?
C8 C9 C10 O3 -53.8(8) . . . . ?
C8 C9 C10 O4 127.5(7) . . . . ?
C11 C14 C15 O5 33.5(9) . . . . ?
C11 C14 C15 O6 -146.3(6) . . . . ?
C12 C14 C15 O5 -86.5(7) . . . . ?
C12 C14 C15 O6 93.7(7) . . . . ?
C13 C14 C15 O5 154.6(6) . . . . ?
C13 C14 C15 O6 -25.2(8) . . . . ?
C16 C19 C20 O7 -5.8(10) . . . . ?
C16 C19 C20 O8 177.8(7) . . . . ?
C17 C19 C20 O7 -126.7(7) . . . . ?
C17 C19 C20 O8 56.8(8) . . . . ?
C18 C19 C20 O7 115.5(7) . . . . ?
C18 C19 C20 O8 -60.9(8) . . . . ?
C21 C24 C25 O9 31.0(7) . . . . ?
C21 C24 C25 O10 -153.5(6) . . . . ?
C22 C24 C25 O9 -86.9(6) . . . . ?
C22 C24 C25 O10 88.7(6) . . . . ?
C23 C24 C25 O9 152.9(5) . . . . ?
C23 C24 C25 O10 -31.5(7) . . . . ?
C26 C29 C30 O11 18.3(13) . . . . ?
C26 C29 C30 O12 -161.4(11) . . . . ?
C27 C29 C30 O11 128.1(9) . . . . ?
C27 C29 C30 O12 -51.6(11) . . . . ?
C28 C29 C30 O11 -119.3(11) . . . . ?
C28 C29 C30 O12 61.0(12) . . . . ?
C31 C34 C35 O15 28.3(8) . . . . ?
C31 C34 C35 O16 -156.5(6) . . . . ?
C32 C34 C35 O15 -90.3(6) . . . . ?
C32 C34 C35 O16 84.9(6) . . . . ?
C33 C34 C35 O15 150.6(5) . . . . ?
C33 C34 C35 O16 -34.2(7) . . . . ?
C36 C39 C40 O13 -141.1(6) . . . . ?
C36 C39 C40 O14 42.4(8) . . . . ?
C37 C39 C40 O13 100.7(7) . . . . ?
C37 C39 C40 O14 -75.8(7) . . . . ?
C38 C39 C40 O13 -17.7(8) . . . . ?
C38 C39 C40 O14 165.8(6) . . . . ?
C41 C44 C45 O17 164.8(6) . . . . ?
C41 C44 C45 O18 -15.5(8) . . . . ?
C42 C44 C45 O17 43.2(8) . . . . ?
C42 C44 C45 O18 -137.1(6) . . . . ?
C43 C44 C45 O17 -75.9(7) . . . . ?
C43 C44 C45 O18 103.7(6) . . . . ?
C46 C49 C50 Ca1 115(3) . . . . ?
C46 C49 C50 O28 -152.5(9) . . . . ?
C46 C49 C50 O29 30.3(12) . . . . ?
C47 C49 C50 Ca1 -5(4) . . . . ?
C47 C49 C50 O28 87.5(10) . . . . ?
C47 C49 C50 O29 -89.8(9) . . . . ?
C48 C49 C50 Ca1 -126(3) . . . . ?
C48 C49 C50 O28 -33.0(11) . . . . ?
C48 C49 C50 O29 149.7(8) . . . . ?
C52 O31 C53 C54 140.9(13) . . . . ?
C53 O31 C52 O30 -2.7(17) . . . . ?
C53 O31 C52 C51 179.4(11) . . . . ?
C55 C58 C59 O35 68.1(8) . . . . ?
C55 C58 C59 O36 -111.0(8) . . . . ?
C56 C58 C59 O35 -50.1(9) . . . . ?
C56 C58 C59 O36 130.8(9) . . . . ?
C57 C58 C59 O35 -171.0(8) . . . . ?
C57 C58 C59 O36 9.9(11) . . . . ?
C61 O38 C62 C63 98.3(13) . . . . ?
C62 O38 C61 O37 7(4) . . . . ?
C62 O38 C61 C60 179.6(8) . . . . ?
C26A C29 C30 O11 -29.6(11) . . . . ?
C26A C29 C30 O12 150.6(9) . . . . ?
C27A C29 C30 O11 88.8(14) . . . . ?
C27A C29 C30 O12 -90.9(14) . . . . ?
C28A C29 C30 O11 -140.1(13) . . . . ?
C28A C29 C30 O12 40.1(15) . . . . ?
C64 C67 C68 O39 -5.4(10) . . . . ?
C64 C67 C68 O40 174.8(7) . . . . ?
C65 C67 C68 O39 116.6(8) . . . . ?
C65 C67 C68 O40 -63.2(8) . . . . ?
C66 C67 C68 O39 -125.0(8) . . . . ?
C66 C67 C68 O40 55.2(8) . . . . ?
C69 C72 C73 O41 -162.4(9) . . . . ?
C69 C72 C73 O42 15.7(13) . . . . ?
C70 C72 C73 O41 -45.7(11) . . . . ?
C70 C72 C73 O42 132.5(10) . . . . ?
C71 C72 C73 O41 71.9(10) . . . . ?
C71 C72 C73 O42 -109.9(10) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: C2H5O2CCH3'
_chemical_properties_physical    'Moisture-sensitive, Hygroscopic, Efflorescent'
_exptl_crystal_preparation       'Magnetic properties'
