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

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

data_b3002ca
_database_code_depnum_ccdc_archive 'CCDC 1920522'
loop_
_audit_author_name
_audit_author_address
'Rahman Bikas'
;Imam khomeini International University, Qazvin
Iran
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H172.60 Ca4 Mn6 O48.30, C2 H3 N'
_chemical_formula_sum            'C96 H175.60 Ca4 Mn6 N O48.30'
_chemical_formula_weight         2606.72

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.242(5)
_cell_length_b                   15.656(4)
_cell_length_c                   38.588(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13437(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    9508
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      30.07

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             5500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.776
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur R with Ruby CCD detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42436
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.808
_diffrn_reflns_theta_max         30.066
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             17896
_reflns_number_gt                11421
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS         (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 2.0'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+19.9218P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17896
_refine_ls_number_parameters     750
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.1705
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.47198(2) 0.28199(3) 0.66805(2) 0.02474(12) Uani 1 1 d . . . . .
Mn2 Mn 0.42040(2) 0.40442(3) 0.62672(2) 0.02483(12) Uani 1 1 d . . . . .
Mn3 Mn 0.46924(3) 0.25079(4) 0.59851(2) 0.03157(14) Uani 1 1 d . . . A 1
Ca1 Ca 0.57244(3) 0.39852(5) 0.62145(2) 0.02893(16) Uani 1 1 d . . . B 2
Ca2 Ca 0.46252(10) 0.44171(15) 0.53768(3) 0.0255(5) Uani 0.855(10) 1 d . . P A
1
Ca21 Ca 0.4781(5) 0.4156(8) 0.5342(2) 0.032(2) Uiso 0.145(10) 1 d . . P A 2
O1 O 0.41324(11) 0.28574(15) 0.63271(6) 0.0271(5) Uani 1 1 d . . . . .
O2 O 0.48315(10) 0.39623(14) 0.65837(6) 0.0241(5) Uani 1 1 d . . . . .
O3 O 0.52485(12) 0.25824(16) 0.63360(6) 0.0316(6) Uani 1 1 d . . . . .
O4 O 0.47123(11) 0.36851(15) 0.59147(6) 0.0264(5) Uani 1 1 d . . . . .
O1A O 0.60733(12) 0.34239(19) 0.67957(7) 0.0384(7) Uani 1 1 d . . . . .
O2A O 0.52962(11) 0.27506(16) 0.70417(6) 0.0312(6) Uani 1 1 d . . . . .
C1A C 0.58470(18) 0.2985(3) 0.70327(10) 0.0365(9) Uani 1 1 d . . . . .
C2A C 0.6225(2) 0.2702(4) 0.73398(12) 0.0587(14) Uani 1 1 d . . . . .
C3A C 0.6744(3) 0.2188(4) 0.72102(16) 0.085(2) Uani 1 1 d . . . . .
H3AA H 0.697427 0.252639 0.704241 0.127 Uiso 1 1 calc R U . . .
H3AB H 0.700468 0.203287 0.740517 0.127 Uiso 1 1 calc R U . . .
H3AC H 0.659504 0.166856 0.709793 0.127 Uiso 1 1 calc R U . . .
C4A C 0.6456(3) 0.3522(5) 0.75204(15) 0.100(2) Uani 1 1 d . . . . .
H4AA H 0.611289 0.385516 0.760467 0.150 Uiso 1 1 calc R U . . .
H4AB H 0.671362 0.336442 0.771629 0.150 Uiso 1 1 calc R U . . .
H4AC H 0.668707 0.386391 0.735477 0.150 Uiso 1 1 calc R U . . .
C5A C 0.5852(3) 0.2219(6) 0.75994(17) 0.128(4) Uani 1 1 d . . . . .
H5AA H 0.551800 0.257897 0.767722 0.192 Uiso 1 1 calc R U . . .
H5AB H 0.569313 0.169970 0.749136 0.192 Uiso 1 1 calc R U . . .
H5AC H 0.610277 0.206401 0.779860 0.192 Uiso 1 1 calc R U . . .
O1B O 0.59953(15) 0.3125(2) 0.57558(9) 0.0609(10) Uani 1 1 d . . . . .
O2B O 0.52982(14) 0.21170(18) 0.56691(7) 0.0426(7) Uani 1 1 d . . . . .
C1B C 0.5808(2) 0.2482(3) 0.56129(12) 0.0495(11) Uani 1 1 d . . . . .
C2B C 0.6163(3) 0.2058(4) 0.53173(14) 0.0769(11) Uani 0.75 1 d D . P C 1
C3B C 0.6573(3) 0.1458(4) 0.55132(16) 0.0769(11) Uani 0.75 1 d D . P C 1
H3BA H 0.681346 0.178406 0.567964 0.115 Uiso 0.75 1 calc R U P C 1
H3BB H 0.633018 0.103402 0.563729 0.115 Uiso 0.75 1 calc R U P C 1
H3BC H 0.683991 0.116637 0.534955 0.115 Uiso 0.75 1 calc R U P C 1
C4B C 0.5787(3) 0.1555(5) 0.50583(17) 0.0769(11) Uani 0.75 1 d D . P C 1
H4BA H 0.552217 0.194569 0.493186 0.115 Uiso 0.75 1 calc R U P C 1
H4BB H 0.605394 0.126337 0.489430 0.115 Uiso 0.75 1 calc R U P C 1
H4BC H 0.554421 0.113102 0.518203 0.115 Uiso 0.75 1 calc R U P C 1
C5B C 0.6525(3) 0.2764(4) 0.51296(18) 0.0769(11) Uani 0.75 1 d D . P C 1
H5BA H 0.624794 0.314268 0.500529 0.115 Uiso 0.75 1 calc R U P C 1
H5BB H 0.675252 0.309637 0.530034 0.115 Uiso 0.75 1 calc R U P C 1
H5BC H 0.680361 0.250115 0.496447 0.115 Uiso 0.75 1 calc R U P C 1
C2BA C 0.6291(5) 0.2050(8) 0.5372(3) 0.0769(11) Uani 0.25 1 d D . P C 2
C3BA C 0.6912(6) 0.1980(13) 0.5529(4) 0.0769(11) Uani 0.25 1 d D . P C 2
H3B1 H 0.707615 0.255344 0.556669 0.115 Uiso 0.25 1 calc R U P C 2
H3B2 H 0.688710 0.167789 0.575090 0.115 Uiso 0.25 1 calc R U P C 2
H3B3 H 0.717513 0.166337 0.537090 0.115 Uiso 0.25 1 calc R U P C 2
C4BA C 0.6033(8) 0.1161(9) 0.5313(5) 0.0769(11) Uani 0.25 1 d D . P C 2
H4BD H 0.563103 0.120929 0.521122 0.115 Uiso 0.25 1 calc R U P C 2
H4BE H 0.629579 0.084390 0.515461 0.115 Uiso 0.25 1 calc R U P C 2
H4BF H 0.600775 0.085842 0.553461 0.115 Uiso 0.25 1 calc R U P C 2
C5BA C 0.6304(10) 0.2558(10) 0.5028(4) 0.0769(11) Uani 0.25 1 d D . P C 2
H5BD H 0.589676 0.259327 0.493250 0.115 Uiso 0.25 1 calc R U P C 2
H5BE H 0.645704 0.313532 0.507156 0.115 Uiso 0.25 1 calc R U P C 2
H5BF H 0.656765 0.226721 0.486209 0.115 Uiso 0.25 1 calc R U P C 2
O1C O 0.55952(12) 0.48939(19) 0.57343(7) 0.0401(7) Uani 1 1 d . . . . .
O2C O 0.55508(13) 0.5078(2) 0.51795(7) 0.0444(7) Uani 1 1 d . . . . .
C1C C 0.58292(18) 0.5141(2) 0.54656(10) 0.0338(9) Uani 1 1 d . . . . .
C2C C 0.6452(2) 0.5489(4) 0.54709(14) 0.080(2) Uani 1 1 d . . . . .
H2CA H 0.649335 0.589265 0.566353 0.120 Uiso 1 1 calc R U . . .
H2CB H 0.653421 0.578333 0.525186 0.120 Uiso 1 1 calc R U . . .
H2CC H 0.673887 0.501942 0.550090 0.120 Uiso 1 1 calc R U . . .
O1D O 0.58657(12) 0.52453(17) 0.65590(7) 0.0379(6) Uani 1 1 d . . . . .
O2D O 0.52345(13) 0.51576(18) 0.70056(7) 0.0416(7) Uani 1 1 d . . . . .
H2D H 0.508939 0.475992 0.688576 0.062 Uiso 1 1 calc R U . . .
C1D C 0.57062(18) 0.5477(3) 0.68473(10) 0.0356(9) Uani 1 1 d . . . . .
C2D C 0.6039(2) 0.6162(3) 0.70500(12) 0.0503(12) Uani 1 1 d . . . . .
C3D C 0.5680(6) 0.6628(8) 0.7290(3) 0.075(3) Uiso 0.5 1 d . . P D 1
H3DA H 0.543592 0.622905 0.742667 0.113 Uiso 0.5 1 calc R U P D 1
H3DB H 0.594075 0.695589 0.744570 0.113 Uiso 0.5 1 calc R U P D 1
H3DC H 0.541479 0.701924 0.716387 0.113 Uiso 0.5 1 calc R U P D 1
C4D C 0.6517(6) 0.5588(8) 0.7290(3) 0.082(4) Uiso 0.5 1 d . . P D 1
H4DA H 0.677817 0.525187 0.713761 0.123 Uiso 0.5 1 calc R U P D 1
H4DB H 0.676322 0.597322 0.743132 0.123 Uiso 0.5 1 calc R U P D 1
H4DC H 0.628996 0.520369 0.744162 0.123 Uiso 0.5 1 calc R U P D 1
C5D C 0.6448(5) 0.6647(7) 0.6815(3) 0.059(3) Uiso 0.5 1 d . . P D 1
H5DA H 0.666513 0.624714 0.666519 0.089 Uiso 0.5 1 calc R U P D 1
H5DB H 0.620989 0.703855 0.667160 0.089 Uiso 0.5 1 calc R U P D 1
H5DC H 0.673585 0.697520 0.695342 0.089 Uiso 0.5 1 calc R U P D 1
C6D C 0.5761(4) 0.7071(5) 0.6906(2) 0.045(2) Uiso 0.5 1 d . . P D 2
H6DA H 0.533080 0.709857 0.695869 0.067 Uiso 0.5 1 calc R U P D 2
H6DB H 0.596828 0.754930 0.701819 0.067 Uiso 0.5 1 calc R U P D 2
H6DC H 0.581952 0.710666 0.665434 0.067 Uiso 0.5 1 calc R U P D 2
C7D C 0.5889(4) 0.6156(6) 0.7427(2) 0.046(2) Uiso 0.5 1 d . . P D 2
H7DA H 0.545082 0.616458 0.745538 0.068 Uiso 0.5 1 calc R U P D 2
H7DB H 0.605264 0.563903 0.753412 0.068 Uiso 0.5 1 calc R U P D 2
H7DC H 0.606318 0.666106 0.753806 0.068 Uiso 0.5 1 calc R U P D 2
C8D C 0.6670(4) 0.6151(7) 0.6967(3) 0.056(2) Uiso 0.5 1 d . . P D 2
H8DA H 0.671985 0.615551 0.671437 0.083 Uiso 0.5 1 calc R U P D 2
H8DB H 0.686440 0.665543 0.706639 0.083 Uiso 0.5 1 calc R U P D 2
H8DC H 0.685386 0.563340 0.706245 0.083 Uiso 0.5 1 calc R U P D 2
O1E O 0.68051(13) 0.4155(2) 0.61926(7) 0.0487(8) Uani 1 1 d . . . . .
O2E O 0.71959(14) 0.3918(3) 0.67147(8) 0.0608(10) Uani 1 1 d . . . . .
H2E H 0.683958 0.377775 0.675932 0.091 Uiso 1 1 calc R U . . .
C1E C 0.7240(2) 0.4132(3) 0.63831(12) 0.0473(11) Uani 1 1 d . . . . .
C2E C 0.7879(2) 0.4357(4) 0.62695(13) 0.0552(12) Uani 1 1 d . . . . .
C3E C 0.7889(2) 0.4468(4) 0.58790(13) 0.0696(16) Uani 1 1 d . . . . .
H3EA H 0.761186 0.492569 0.581275 0.104 Uiso 1 1 calc R U . . .
H3EB H 0.829743 0.461611 0.580451 0.104 Uiso 1 1 calc R U . . .
H3EC H 0.776578 0.393338 0.576764 0.104 Uiso 1 1 calc R U . . .
C4E C 0.8056(3) 0.5193(4) 0.64504(16) 0.0769(17) Uani 1 1 d . . . . .
H4EA H 0.778193 0.564984 0.637855 0.115 Uiso 1 1 calc R U . . .
H4EB H 0.803161 0.511788 0.670212 0.115 Uiso 1 1 calc R U . . .
H4EC H 0.846874 0.534573 0.638595 0.115 Uiso 1 1 calc R U . . .
C5E C 0.8296(3) 0.3664(5) 0.63793(19) 0.091(2) Uani 1 1 d . . . . .
H5EA H 0.828222 0.360334 0.663190 0.137 Uiso 1 1 calc R U . . .
H5EB H 0.817504 0.312512 0.627061 0.137 Uiso 1 1 calc R U . . .
H5EC H 0.870669 0.380785 0.630748 0.137 Uiso 1 1 calc R U . . .
O1F O 0.43055(14) 0.55714(17) 0.56905(7) 0.0417(7) Uani 1 1 d . . . . .
O2F O 0.43613(12) 0.52418(15) 0.62517(7) 0.0332(6) Uani 1 1 d . . . . .
C1F C 0.43398(18) 0.5776(2) 0.59991(11) 0.0353(9) Uani 1 1 d . . . . .
C2F C 0.4384(2) 0.6720(3) 0.60998(12) 0.0443(10) Uani 1 1 d . . . . .
C3F C 0.4239(5) 0.6840(4) 0.64666(18) 0.084(3) Uani 0.808(9) 1 d . . P E 1
H3FA H 0.428914 0.744347 0.652814 0.126 Uiso 0.808(9) 1 calc R U P E 1
H3FB H 0.450960 0.649081 0.660847 0.126 Uiso 0.808(9) 1 calc R U P E 1
H3FC H 0.382228 0.666713 0.650882 0.126 Uiso 0.808(9) 1 calc R U P E 1
C4F C 0.3971(4) 0.7223(4) 0.5863(2) 0.074(3) Uani 0.808(9) 1 d . . P E 1
H4FA H 0.409022 0.713317 0.562155 0.111 Uiso 0.808(9) 1 calc R U P E 1
H4FB H 0.399882 0.783229 0.591948 0.111 Uiso 0.808(9) 1 calc R U P E 1
H4FC H 0.355547 0.702933 0.589580 0.111 Uiso 0.808(9) 1 calc R U P E 1
C5F C 0.5040(3) 0.6955(4) 0.6017(2) 0.072(3) Uani 0.808(9) 1 d . . P E 1
H5FA H 0.512072 0.684688 0.577137 0.108 Uiso 0.808(9) 1 calc R U P E 1
H5FB H 0.531045 0.660690 0.615939 0.108 Uiso 0.808(9) 1 calc R U P E 1
H5FC H 0.510643 0.756092 0.606802 0.108 Uiso 0.808(9) 1 calc R U P E 1
C6F C 0.3744(14) 0.6963(18) 0.6331(8) 0.060(8) Uiso 0.192(9) 1 d . . P E 2
H6FA H 0.372057 0.659707 0.653649 0.091 Uiso 0.192(9) 1 calc R U P E 2
H6FB H 0.338950 0.686736 0.618498 0.091 Uiso 0.192(9) 1 calc R U P E 2
H6FC H 0.375700 0.756324 0.640273 0.091 Uiso 0.192(9) 1 calc R U P E 2
C7F C 0.4378(13) 0.7332(16) 0.5819(7) 0.047(7) Uiso 0.192(9) 1 d . . P E 2
H7FA H 0.468290 0.777225 0.586164 0.070 Uiso 0.192(9) 1 calc R U P E 2
H7FB H 0.398069 0.759963 0.580449 0.070 Uiso 0.192(9) 1 calc R U P E 2
H7FC H 0.446750 0.703994 0.560029 0.070 Uiso 0.192(9) 1 calc R U P E 2
C8F C 0.4903(12) 0.6927(17) 0.6371(7) 0.057(8) Uiso 0.192(9) 1 d . . P E 2
H8FA H 0.480843 0.665837 0.659355 0.085 Uiso 0.192(9) 1 calc R U P E 2
H8FB H 0.493511 0.754625 0.640147 0.085 Uiso 0.192(9) 1 calc R U P E 2
H8FC H 0.528611 0.670229 0.628393 0.085 Uiso 0.192(9) 1 calc R U P E 2
O1G O 0.36021(13) 0.41445(19) 0.54428(7) 0.0417(7) Uani 1 1 d . . . . .
O2G O 0.34703(12) 0.41537(18) 0.60199(7) 0.0368(6) Uani 1 1 d . . . . .
C1G C 0.32889(19) 0.4232(3) 0.57020(11) 0.0398(10) Uani 1 1 d . . . . .
C2G C 0.2617(2) 0.4484(4) 0.56768(14) 0.0625(15) Uani 1 1 d . . . . .
C3G C 0.2528(3) 0.5325(4) 0.58656(15) 0.0788(18) Uani 1 1 d . . . . .
H3GA H 0.277023 0.576938 0.575405 0.118 Uiso 1 1 calc R U . . .
H3GB H 0.210245 0.548575 0.585700 0.118 Uiso 1 1 calc R U . . .
H3GC H 0.265352 0.526188 0.610771 0.118 Uiso 1 1 calc R U . . .
C4G C 0.2448(3) 0.4584(5) 0.52955(15) 0.094(2) Uani 1 1 d . . . . .
H4GA H 0.268907 0.504139 0.519188 0.142 Uiso 1 1 calc R U . . .
H4GB H 0.252547 0.404707 0.517297 0.142 Uiso 1 1 calc R U . . .
H4GC H 0.202030 0.472822 0.527706 0.142 Uiso 1 1 calc R U . . .
C5G C 0.2252(3) 0.3785(6) 0.5841(2) 0.118(3) Uani 1 1 d . . . . .
H5GA H 0.231717 0.324959 0.571452 0.177 Uiso 1 1 calc R U . . .
H5GB H 0.237585 0.371250 0.608273 0.177 Uiso 1 1 calc R U . . .
H5GC H 0.182478 0.393637 0.583202 0.177 Uiso 1 1 calc R U . . .
O1H O 0.4527(2) 0.3013(3) 0.51835(9) 0.0391(10) Uani 0.855(10) 1 d . . P A 1
O1HA O 0.4700(14) 0.2749(19) 0.5196(8) 0.047(8) Uiso 0.145(10) 1 d . . P A 2
O2H O 0.41105(14) 0.22863(18) 0.56290(7) 0.0440(7) Uani 1 1 d . . . . .
C1H C 0.4205(2) 0.2447(3) 0.52994(11) 0.0503(12) Uani 1 1 d . . . . .
C2H C 0.3852(3) 0.1843(4) 0.50601(13) 0.079(2) Uani 1 1 d . . . . .
C3H C 0.4023(3) 0.0918(4) 0.51493(17) 0.090(2) Uani 1 1 d . . . . .
H3HA H 0.445423 0.083518 0.511115 0.135 Uiso 1 1 calc R U . . .
H3HB H 0.392657 0.080398 0.539281 0.135 Uiso 1 1 calc R U . . .
H3HC H 0.379572 0.052547 0.500097 0.135 Uiso 1 1 calc R U . . .
C4H C 0.3200(3) 0.1983(4) 0.51160(17) 0.088(2) Uani 1 1 d . . . . .
H4HA H 0.309790 0.257460 0.505811 0.132 Uiso 1 1 calc R U . . .
H4HB H 0.297019 0.159370 0.496757 0.132 Uiso 1 1 calc R U . . .
H4HC H 0.310104 0.187222 0.535941 0.132 Uiso 1 1 calc R U . . .
C5H C 0.4047(4) 0.2031(6) 0.46771(15) 0.145(4) Uani 1 1 d . . . . .
H5HA H 0.447985 0.193050 0.465238 0.217 Uiso 1 1 calc R U . . .
H5HB H 0.382685 0.165329 0.451943 0.217 Uiso 1 1 calc R U . . .
H5HC H 0.395652 0.262752 0.462030 0.217 Uiso 1 1 calc R U . . .
O1I O 0.40877(11) 0.31638(15) 0.70141(6) 0.0279(5) Uani 1 1 d . . . . .
O2I O 0.36902(11) 0.42089(16) 0.66802(6) 0.0308(6) Uani 1 1 d . . . . .
C1I C 0.37477(16) 0.3803(2) 0.69624(9) 0.0291(8) Uani 1 1 d . . . . .
C2I C 0.3392(2) 0.4144(3) 0.72711(11) 0.0457(11) Uani 1 1 d . . . . .
C3I C 0.2929(3) 0.4780(5) 0.71683(17) 0.060(2) Uani 0.811(12) 1 d . . P F 1
H3IA H 0.271385 0.497856 0.737489 0.090 Uiso 0.811(12) 1 calc R U P F 1
H3IB H 0.312316 0.526620 0.705440 0.090 Uiso 0.811(12) 1 calc R U P F 1
H3IC H 0.264306 0.451354 0.700783 0.090 Uiso 0.811(12) 1 calc R U P F 1
C4I C 0.3110(4) 0.3393(6) 0.7466(2) 0.070(3) Uani 0.811(12) 1 d . . P F 1
H4IA H 0.342489 0.298474 0.753027 0.106 Uiso 0.811(12) 1 calc R U P F 1
H4IB H 0.291010 0.360298 0.767530 0.106 Uiso 0.811(12) 1 calc R U P F 1
H4IC H 0.281501 0.310997 0.731616 0.106 Uiso 0.811(12) 1 calc R U P F 1
C5I C 0.3885(4) 0.4553(8) 0.7511(2) 0.107(4) Uani 0.811(12) 1 d . . P F 1
H5IA H 0.418277 0.411785 0.757411 0.160 Uiso 0.811(12) 1 calc R U P F 1
H5IB H 0.408503 0.502061 0.738791 0.160 Uiso 0.811(12) 1 calc R U P F 1
H5IC H 0.369547 0.477552 0.772211 0.160 Uiso 0.811(12) 1 calc R U P F 1
C6I C 0.2675(15) 0.426(2) 0.7101(9) 0.071(10) Uiso 0.189(12) 1 d . . P F 2
H6IA H 0.269383 0.460651 0.688953 0.106 Uiso 0.189(12) 1 calc R U P F 2
H6IB H 0.250882 0.369712 0.704603 0.106 Uiso 0.189(12) 1 calc R U P F 2
H6IC H 0.241636 0.454515 0.727137 0.106 Uiso 0.189(12) 1 calc R U P F 2
C7I C 0.3364(16) 0.3651(19) 0.7573(8) 0.053(8) Uiso 0.189(12) 1 d . . P F 2
H7IA H 0.312225 0.394942 0.774735 0.080 Uiso 0.189(12) 1 calc R U P F 2
H7IB H 0.317836 0.309820 0.752002 0.080 Uiso 0.189(12) 1 calc R U P F 2
H7IC H 0.377088 0.355934 0.766267 0.080 Uiso 0.189(12) 1 calc R U P F 2
C8I C 0.3625(15) 0.5042(19) 0.7353(8) 0.063(9) Uiso 0.189(12) 1 d . . P F 2
H8IA H 0.364231 0.537831 0.713887 0.094 Uiso 0.189(12) 1 calc R U P F 2
H8IB H 0.335398 0.531982 0.751809 0.094 Uiso 0.189(12) 1 calc R U P F 2
H8IC H 0.402862 0.500195 0.745367 0.094 Uiso 0.189(12) 1 calc R U P F 2
O1J O 0.45513(12) 0.15938(15) 0.67227(7) 0.0344(6) Uani 1 1 d . . . . .
O2J O 0.45565(14) 0.13208(17) 0.61451(7) 0.0410(7) Uani 1 1 d . . . . .
C1J C 0.4537(2) 0.1098(2) 0.64622(11) 0.0411(10) Uani 1 1 d . . . . .
C2J C 0.4474(2) 0.0138(2) 0.65372(11) 0.0527(12) Uani 1 1 d D . . . .
C3J C 0.4903(2) -0.0102(3) 0.68257(13) 0.0693(16) Uani 1 1 d D . . . .
H3JA H 0.531738 -0.000699 0.674931 0.104 Uiso 1 1 calc R U . . .
H3JB H 0.481977 0.025081 0.703001 0.104 Uiso 1 1 calc R U . . .
H3JC H 0.484791 -0.070588 0.688484 0.104 Uiso 1 1 calc R U . . .
C4J C 0.3829(2) -0.0008(3) 0.66542(14) 0.0737(18) Uani 1 1 d D . . . .
H4JA H 0.355339 0.014891 0.646656 0.111 Uiso 1 1 calc R U . . .
H4JB H 0.377324 -0.061139 0.671310 0.111 Uiso 1 1 calc R U . . .
H4JC H 0.374509 0.034530 0.685827 0.111 Uiso 1 1 calc R U . . .
C5J C 0.4607(3) -0.0377(3) 0.62036(13) 0.090(2) Uani 1 1 d D . . . .
H5JA H 0.432360 -0.020857 0.602157 0.135 Uiso 1 1 calc R U . . .
H5JB H 0.501871 -0.026055 0.612656 0.135 Uiso 1 1 calc R U . . .
H5JC H 0.456253 -0.098854 0.625154 0.135 Uiso 1 1 calc R U . . .
O1W O 0.5484(8) 0.3560(12) 0.4982(5) 0.042(5) Uiso 0.15 1 d . . P A 1
H1WA H 0.549764 0.407172 0.504645 0.063 Uiso 0.15 1 d R U P A 1
H1WB H 0.536424 0.348062 0.477806 0.063 Uiso 0.15 1 d R U P A 1
N1K N 0.2609(11) 0.1870(16) 0.6974(7) 0.100(7) Uiso 0.25 1 d . . P G 1
C1K C 0.2699(10) 0.2020(14) 0.6695(6) 0.056(5) Uiso 0.25 1 d . . P G 1
C2K C 0.2838(9) 0.2106(12) 0.6325(5) 0.048(4) Uiso 0.25 1 d . . P G 1
H2KA H 0.319358 0.176340 0.626962 0.072 Uiso 0.25 1 calc R U P G 1
H2KB H 0.291696 0.270701 0.627126 0.072 Uiso 0.25 1 calc R U P G 1
H2KC H 0.249525 0.190473 0.618783 0.072 Uiso 0.25 1 calc R U P G 1
N2K N 0.2112(14) 0.282(2) 0.6708(8) 0.128(10) Uiso 0.25 1 d . . P H 2
C3K C 0.2475(12) 0.2438(17) 0.6608(7) 0.077(7) Uiso 0.25 1 d D . P H 2
C4K C 0.2949(14) 0.187(2) 0.6508(10) 0.115(11) Uiso 0.25 1 d D . P H 2
H4KA H 0.277436 0.134039 0.641337 0.172 Uiso 0.25 1 calc R U P H 2
H4KB H 0.319665 0.172832 0.670997 0.172 Uiso 0.25 1 calc R U P H 2
H4KC H 0.319907 0.213972 0.633033 0.172 Uiso 0.25 1 calc R U P H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 1.813(2) . ?
Mn1 O2 1.844(2) . ?
Mn1 O1 1.890(2) . ?
Mn1 O2A 1.897(3) . ?
Mn1 O1J 1.963(3) . ?
Mn1 O1I 1.981(2) . ?
Mn2 O4 1.856(2) . ?
Mn2 O2 1.859(2) . ?
Mn2 O1 1.879(2) . ?
Mn2 O2G 1.898(3) . ?
Mn2 O2F 1.908(3) . ?
Mn2 O2I 1.978(3) . ?
Mn3 O3 1.838(3) . ?
Mn3 O4 1.863(2) . ?
Mn3 O1 1.895(2) . ?
Mn3 O2B 1.917(3) . ?
Mn3 O2H 1.919(3) . ?
Mn3 O2J 1.982(3) . ?
Ca1 O1B 2.304(3) . ?
Ca1 O1C 2.354(3) . ?
Ca1 O1D 2.400(3) . ?
Ca1 O1E 2.420(3) . ?
Ca1 O2 2.444(2) . ?
Ca1 O3 2.483(3) . ?
Ca1 O1A 2.531(3) . ?
Ca2 O1F 2.288(4) . ?
Ca2 O2C 2.321(3) 5_666 ?
Ca2 O1G 2.329(3) . ?
Ca2 O1H 2.331(4) . ?
Ca2 O4 2.379(2) . ?
Ca2 O2C 2.427(3) . ?
Ca2 O1C 2.668(3) . ?
Ca2 H1WA 2.3838 . ?
Ca21 O1HA 2.28(3) . ?
Ca21 O2C 2.325(8) . ?
Ca21 O4 2.335(8) . ?
Ca21 O2C 2.456(10) 5_666 ?
Ca21 O1C 2.628(8) . ?
Ca21 O1G 2.652(12) . ?
Ca21 O1F 2.801(16) . ?
O1A C1A 1.250(4) . ?
O2A C1A 1.280(5) . ?
C1A C2A 1.519(6) . ?
C2A C3A 1.494(8) . ?
C2A C5A 1.505(7) . ?
C2A C4A 1.547(9) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
O1B C1B 1.221(6) . ?
O2B C1B 1.288(5) . ?
C1B C2B 1.537(6) . ?
C1B C2BA 1.572(11) . ?
C2B C3B 1.512(6) . ?
C2B C4B 1.522(6) . ?
C2B C5B 1.548(6) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C2BA C3BA 1.513(6) . ?
C2BA C4BA 1.522(6) . ?
C2BA C5BA 1.548(6) . ?
C3BA H3B1 0.9800 . ?
C3BA H3B2 0.9800 . ?
C3BA H3B3 0.9800 . ?
C4BA H4BD 0.9800 . ?
C4BA H4BE 0.9800 . ?
C4BA H4BF 0.9800 . ?
C5BA H5BD 0.9800 . ?
C5BA H5BE 0.9800 . ?
C5BA H5BF 0.9800 . ?
O1C C1C 1.223(4) . ?
O2C C1C 1.270(4) . ?
C1C C2C 1.488(6) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
O1D C1D 1.223(5) . ?
O2D C1D 1.313(5) . ?
O2D H2D 0.8400 . ?
C1D C2D 1.520(6) . ?
C2D C3D 1.426(12) . ?
C2D C8D 1.438(11) . ?
C2D C7D 1.492(10) . ?
C2D C5D 1.492(11) . ?
C2D C6D 1.649(10) . ?
C2D C4D 1.671(13) . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C7D H7DA 0.9800 . ?
C7D H7DB 0.9800 . ?
C7D H7DC 0.9800 . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
O1E C1E 1.215(5) . ?
O2E C1E 1.326(5) . ?
O2E H2E 0.8400 . ?
C1E C2E 1.528(6) . ?
C2E C5E 1.489(7) . ?
C2E C3E 1.517(7) . ?
C2E C4E 1.536(8) . ?
C3E H3EA 0.9800 . ?
C3E H3EB 0.9800 . ?
C3E H3EC 0.9800 . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
C5E H5EA 0.9800 . ?
C5E H5EB 0.9800 . ?
C5E H5EC 0.9800 . ?
O1F C1F 1.236(5) . ?
O2F C1F 1.285(4) . ?
C1F C2F 1.531(5) . ?
C2F C7F 1.45(3) . ?
C2F C3F 1.464(8) . ?
C2F C4F 1.516(8) . ?
C2F C5F 1.538(8) . ?
C2F C8F 1.59(3) . ?
C2F C6F 1.72(3) . ?
C3F H3FA 0.9800 . ?
C3F H3FB 0.9800 . ?
C3F H3FC 0.9800 . ?
C4F H4FA 0.9800 . ?
C4F H4FB 0.9800 . ?
C4F H4FC 0.9800 . ?
C5F H5FA 0.9800 . ?
C5F H5FB 0.9800 . ?
C5F H5FC 0.9800 . ?
C6F H6FA 0.9800 . ?
C6F H6FB 0.9800 . ?
C6F H6FC 0.9800 . ?
C7F H7FA 0.9800 . ?
C7F H7FB 0.9800 . ?
C7F H7FC 0.9800 . ?
C8F H8FA 0.9800 . ?
C8F H8FB 0.9800 . ?
C8F H8FC 0.9800 . ?
O1G C1G 1.226(5) . ?
O2G C1G 1.297(5) . ?
C1G C2G 1.548(6) . ?
C2G C5G 1.503(9) . ?
C2G C3G 1.518(8) . ?
C2G C4G 1.527(7) . ?
C3G H3GA 0.9800 . ?
C3G H3GB 0.9800 . ?
C3G H3GC 0.9800 . ?
C4G H4GA 0.9800 . ?
C4G H4GB 0.9800 . ?
C4G H4GC 0.9800 . ?
C5G H5GA 0.9800 . ?
C5G H5GB 0.9800 . ?
C5G H5GC 0.9800 . ?
O1H C1H 1.225(6) . ?
O1HA C1H 1.26(3) . ?
O2H C1H 1.313(5) . ?
C1H C2H 1.538(6) . ?
C2H C4H 1.483(9) . ?
C2H C3H 1.535(9) . ?
C2H C5H 1.568(8) . ?
C3H H3HA 0.9800 . ?
C3H H3HB 0.9800 . ?
C3H H3HC 0.9800 . ?
C4H H4HA 0.9800 . ?
C4H H4HB 0.9800 . ?
C4H H4HC 0.9800 . ?
C5H H5HA 0.9800 . ?
C5H H5HB 0.9800 . ?
C5H H5HC 0.9800 . ?
O1I C1I 1.270(4) . ?
O2I C1I 1.268(4) . ?
C1I C2I 1.527(5) . ?
C2I C7I 1.40(3) . ?
C2I C3I 1.487(7) . ?
C2I C4I 1.530(9) . ?
C2I C8I 1.53(3) . ?
C2I C5I 1.572(9) . ?
C2I C6I 1.74(3) . ?
C3I H3IA 0.9800 . ?
C3I H3IB 0.9800 . ?
C3I H3IC 0.9800 . ?
C4I H4IA 0.9800 . ?
C4I H4IB 0.9800 . ?
C4I H4IC 0.9800 . ?
C5I H5IA 0.9800 . ?
C5I H5IB 0.9800 . ?
C5I H5IC 0.9800 . ?
C6I H6IA 0.9800 . ?
C6I H6IB 0.9800 . ?
C6I H6IC 0.9800 . ?
C7I H7IA 0.9800 . ?
C7I H7IB 0.9800 . ?
C7I H7IC 0.9800 . ?
C8I H8IA 0.9800 . ?
C8I H8IB 0.9800 . ?
C8I H8IC 0.9800 . ?
O1J C1J 1.271(5) . ?
O2J C1J 1.273(5) . ?
C1J C2J 1.535(5) . ?
C2J C3J 1.513(6) . ?
C2J C4J 1.522(6) . ?
C2J C5J 1.548(6) . ?
C3J H3JA 0.9800 . ?
C3J H3JB 0.9800 . ?
C3J H3JC 0.9800 . ?
C4J H4JA 0.9800 . ?
C4J H4JB 0.9800 . ?
C4J H4JC 0.9800 . ?
C5J H5JA 0.9800 . ?
C5J H5JB 0.9800 . ?
C5J H5JC 0.9800 . ?
O1W H1WA 0.8400 . ?
O1W H1WB 0.8404 . ?
N1K C1K 1.12(3) . ?
C1K C2K 1.46(3) . ?
C2K H2KA 0.9800 . ?
C2K H2KB 0.9800 . ?
C2K H2KC 0.9800 . ?
N2K C3K 1.08(3) . ?
C3K C4K 1.436(19) . ?
C4K H4KA 0.9800 . ?
C4K H4KB 0.9800 . ?
C4K H4KC 0.9800 . ?

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
O3 Mn1 O2 87.88(11) . . ?
O3 Mn1 O1 85.74(11) . . ?
O2 Mn1 O1 85.22(10) . . ?
O3 Mn1 O2A 95.08(11) . . ?
O2 Mn1 O2A 96.51(11) . . ?
O1 Mn1 O2A 178.11(11) . . ?
O3 Mn1 O1J 89.09(11) . . ?
O2 Mn1 O1J 172.40(11) . . ?
O1 Mn1 O1J 87.61(11) . . ?
O2A Mn1 O1J 90.70(11) . . ?
O3 Mn1 O1I 172.95(11) . . ?
O2 Mn1 O1I 87.92(10) . . ?
O1 Mn1 O1I 88.27(11) . . ?
O2A Mn1 O1I 91.01(11) . . ?
O1J Mn1 O1I 94.38(11) . . ?
O4 Mn2 O2 90.18(11) . . ?
O4 Mn2 O1 80.92(10) . . ?
O2 Mn2 O1 85.10(10) . . ?
O4 Mn2 O2G 100.53(11) . . ?
O2 Mn2 O2G 169.10(11) . . ?
O1 Mn2 O2G 94.49(11) . . ?
O4 Mn2 O2F 99.38(11) . . ?
O2 Mn2 O2F 87.17(11) . . ?
O1 Mn2 O2F 172.27(11) . . ?
O2G Mn2 O2F 93.05(12) . . ?
O4 Mn2 O2I 169.10(10) . . ?
O2 Mn2 O2I 85.04(10) . . ?
O1 Mn2 O2I 88.90(10) . . ?
O2G Mn2 O2I 84.06(11) . . ?
O2F Mn2 O2I 90.18(11) . . ?
O3 Mn3 O4 91.64(11) . . ?
O3 Mn3 O1 84.88(11) . . ?
O4 Mn3 O1 80.30(10) . . ?
O3 Mn3 O2B 90.91(12) . . ?
O4 Mn3 O2B 101.91(11) . . ?
O1 Mn3 O2B 175.33(12) . . ?
O3 Mn3 O2H 173.17(12) . . ?
O4 Mn3 O2H 95.19(11) . . ?
O1 Mn3 O2H 96.17(12) . . ?
O2B Mn3 O2H 87.76(13) . . ?
O3 Mn3 O2J 86.13(12) . . ?
O4 Mn3 O2J 167.59(11) . . ?
O1 Mn3 O2J 87.34(11) . . ?
O2B Mn3 O2J 90.35(12) . . ?
O2H Mn3 O2J 87.18(12) . . ?
O1B Ca1 O1C 77.33(13) . . ?
O1B Ca1 O1D 150.68(11) . . ?
O1C Ca1 O1D 87.43(10) . . ?
O1B Ca1 O1E 77.15(12) . . ?
O1C Ca1 O1E 91.58(10) . . ?
O1D Ca1 O1E 78.41(11) . . ?
O1B Ca1 O2 130.66(10) . . ?
O1C Ca1 O2 111.62(9) . . ?
O1D Ca1 O2 78.20(9) . . ?
O1E Ca1 O2 146.00(9) . . ?
O1B Ca1 O3 74.90(11) . . ?
O1C Ca1 O3 129.15(10) . . ?
O1D Ca1 O3 132.72(9) . . ?
O1E Ca1 O3 121.81(10) . . ?
O2 Ca1 O3 62.00(8) . . ?
O1B Ca1 O1A 113.42(12) . . ?
O1C Ca1 O1A 160.91(10) . . ?
O1D Ca1 O1A 75.78(10) . . ?
O1E Ca1 O1A 76.37(9) . . ?
O2 Ca1 O1A 74.19(8) . . ?
O3 Ca1 O1A 69.89(9) . . ?
O1F Ca2 O2C 99.67(14) . 5_666 ?
O1F Ca2 O1G 77.48(14) . . ?
O2C Ca2 O1G 89.94(11) 5_666 . ?
O1F Ca2 O1H 152.22(14) . . ?
O2C Ca2 O1H 90.54(15) 5_666 . ?
O1G Ca2 O1H 76.76(16) . . ?
O1F Ca2 O4 86.80(11) . . ?
O2C Ca2 O4 170.02(11) 5_666 . ?
O1G Ca2 O4 84.02(10) . . ?
O1H Ca2 O4 80.36(11) . . ?
O1F Ca2 O2C 95.32(12) . . ?
O2C Ca2 O2C 73.00(11) 5_666 . ?
O1G Ca2 O2C 160.27(14) . . ?
O1H Ca2 O2C 112.40(15) . . ?
O4 Ca2 O2C 114.21(11) . . ?
O1F Ca2 O1C 75.92(11) . . ?
O2C Ca2 O1C 121.30(10) 5_666 . ?
O1G Ca2 O1C 141.70(12) . . ?
O1H Ca2 O1C 120.33(14) . . ?
O4 Ca2 O1C 67.52(8) . . ?
O2C Ca2 O1C 49.96(8) . . ?
O1F Ca2 H1WA 135.6 . . ?
O2C Ca2 H1WA 73.7 5_666 . ?
O1G Ca2 H1WA 144.3 . . ?
O1H Ca2 H1WA 72.0 . . ?
O4 Ca2 H1WA 106.9 . . ?
O2C Ca2 H1WA 40.4 . . ?
O1C Ca2 H1WA 71.4 . . ?
O1HA Ca21 O2C 126.3(9) . . ?
O1HA Ca21 O4 85.6(8) . . ?
O2C Ca21 O4 120.0(3) . . ?
O1HA Ca21 O2C 104.3(9) . 5_666 ?
O2C Ca21 O2C 72.4(3) . 5_666 ?
O4 Ca21 O2C 155.5(7) . 5_666 ?
O1HA Ca21 O1C 128.4(8) . . ?
O2C Ca21 O1C 51.33(17) . . ?
O4 Ca21 O1C 68.8(2) . . ?
O2C Ca21 O1C 117.7(4) 5_666 . ?
O1HA Ca21 O1G 87.2(8) . . ?
O2C Ca21 O1G 140.5(7) . . ?
O4 Ca21 O1G 78.1(3) . . ?
O2C Ca21 O1G 80.0(4) 5_666 . ?
O1C Ca21 O1G 126.8(5) . . ?
O1HA Ca21 O1F 148.5(8) . . ?
O2C Ca21 O1F 85.2(4) . . ?
O4 Ca21 O1F 76.7(4) . . ?
O2C Ca21 O1F 83.9(5) 5_666 . ?
O1C Ca21 O1F 68.6(3) . . ?
O1G Ca21 O1F 63.9(4) . . ?
Mn2 O1 Mn1 93.50(10) . . ?
Mn2 O1 Mn3 98.29(11) . . ?
Mn1 O1 Mn3 92.25(11) . . ?
Mn1 O2 Mn2 95.67(11) . . ?
Mn1 O2 Ca1 103.99(10) . . ?
Mn2 O2 Ca1 103.07(10) . . ?
Mn1 O3 Mn3 96.70(12) . . ?
Mn1 O3 Ca1 103.51(11) . . ?
Mn2 O4 Mn3 100.28(11) . . ?
Mn2 O4 Ca21 129.7(4) . . ?
Mn2 O4 Ca2 116.35(14) . . ?
Mn3 O4 Ca2 126.98(13) . . ?
Mn2 O4 Ca1 98.52(10) . . ?
Ca21 O4 Ca1 108.1(2) . . ?
C1A O1A Ca1 135.7(2) . . ?
C1A O2A Mn1 127.6(2) . . ?
O1A C1A O2A 124.3(3) . . ?
O1A C1A C2A 120.5(4) . . ?
O2A C1A C2A 115.2(3) . . ?
C3A C2A C5A 112.2(6) . . ?
C3A C2A C1A 108.9(4) . . ?
C5A C2A C1A 111.1(4) . . ?
C3A C2A C4A 110.0(5) . . ?
C5A C2A C4A 107.4(6) . . ?
C1A C2A C4A 107.1(5) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C1B O1B Ca1 137.7(3) . . ?
C1B O2B Mn3 125.7(3) . . ?
O1B C1B O2B 126.1(4) . . ?
O1B C1B C2B 121.1(5) . . ?
O2B C1B C2B 112.7(4) . . ?
O1B C1B C2BA 112.9(6) . . ?
O2B C1B C2BA 120.7(6) . . ?
C3B C2B C4B 109.7(4) . . ?
C3B C2B C1B 101.9(4) . . ?
C4B C2B C1B 115.4(5) . . ?
C3B C2B C5B 111.3(4) . . ?
C4B C2B C5B 110.4(4) . . ?
C1B C2B C5B 107.8(5) . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
C2B C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C2B C4B H4BA 109.5 . . ?
C2B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C2B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C2B C5B H5BA 109.5 . . ?
C2B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C2B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C3BA C2BA C4BA 109.7(4) . . ?
C3BA C2BA C5BA 111.3(4) . . ?
C4BA C2BA C5BA 110.4(4) . . ?
C3BA C2BA C1B 114.7(9) . . ?
C4BA C2BA C1B 103.0(9) . . ?
C5BA C2BA C1B 107.4(9) . . ?
C2BA C3BA H3B1 109.5 . . ?
C2BA C3BA H3B2 109.5 . . ?
H3B1 C3BA H3B2 109.5 . . ?
C2BA C3BA H3B3 109.5 . . ?
H3B1 C3BA H3B3 109.5 . . ?
H3B2 C3BA H3B3 109.5 . . ?
C2BA C4BA H4BD 109.5 . . ?
C2BA C4BA H4BE 109.5 . . ?
H4BD C4BA H4BE 109.5 . . ?
C2BA C4BA H4BF 109.5 . . ?
H4BD C4BA H4BF 109.5 . . ?
H4BE C4BA H4BF 109.5 . . ?
C2BA C5BA H5BD 109.5 . . ?
C2BA C5BA H5BE 109.5 . . ?
H5BD C5BA H5BE 109.5 . . ?
C2BA C5BA H5BF 109.5 . . ?
H5BD C5BA H5BF 109.5 . . ?
H5BE C5BA H5BF 109.5 . . ?
C1C O1C Ca1 143.8(3) . . ?
C1C O1C Ca21 86.8(3) . . ?
Ca1 O1C Ca21 105.8(2) . . ?
C1C O1C Ca2 89.7(2) . . ?
C1C O2C Ca2 149.3(3) . 5_666 ?
C1C O2C Ca21 100.0(3) . . ?
C1C O2C Ca2 100.0(2) . . ?
Ca2 O2C Ca2 106.99(11) 5_666 . ?
C1C O2C Ca21 145.2(3) . 5_666 ?
Ca2 O2C Ca21 12.9(3) 5_666 5_666 ?
Ca2 O2C Ca21 102.1(2) . 5_666 ?
O1C C1C O2C 120.3(4) . . ?
O1C C1C C2C 120.0(4) . . ?
O2C C1C C2C 119.6(4) . . ?
O1C C1C Ca21 67.7(3) . . ?
O2C C1C Ca21 53.9(2) . . ?
C2C C1C Ca21 165.0(5) . . ?
O1C C1C Ca2 65.6(2) . . ?
O2C C1C Ca2 54.68(19) . . ?
C2C C1C Ca2 173.9(3) . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C1D O1D Ca1 135.3(3) . . ?
C1D O2D H2D 109.5 . . ?
O1D C1D O2D 122.8(4) . . ?
O1D C1D C2D 122.4(4) . . ?
O2D C1D C2D 114.8(3) . . ?
C8D C2D C7D 115.9(6) . . ?
C3D C2D C5D 118.5(7) . . ?
C3D C2D C1D 115.0(6) . . ?
C8D C2D C1D 110.6(5) . . ?
C7D C2D C1D 112.8(5) . . ?
C5D C2D C1D 110.1(5) . . ?
C8D C2D C6D 107.5(6) . . ?
C7D C2D C6D 104.5(6) . . ?
C1D C2D C6D 104.6(4) . . ?
C3D C2D C4D 105.8(7) . . ?
C5D C2D C4D 102.9(7) . . ?
C1D C2D C4D 102.5(6) . . ?
C2D C3D H3DA 109.5 . . ?
C2D C3D H3DB 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
C2D C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C2D C4D H4DA 109.5 . . ?
C2D C4D H4DB 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
C2D C4D H4DC 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C2D C5D H5DA 109.5 . . ?
C2D C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
C2D C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
C2D C6D H6DA 109.5 . . ?
C2D C6D H6DB 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
C2D C6D H6DC 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
C2D C7D H7DA 109.5 . . ?
C2D C7D H7DB 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
C2D C7D H7DC 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
C2D C8D H8DA 109.5 . . ?
C2D C8D H8DB 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
C2D C8D H8DC 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C1E O1E Ca1 140.0(3) . . ?
C1E O2E H2E 109.5 . . ?
O1E C1E O2E 122.2(4) . . ?
O1E C1E C2E 124.0(4) . . ?
O2E C1E C2E 113.8(4) . . ?
C5E C2E C3E 110.9(5) . . ?
C5E C2E C1E 109.3(5) . . ?
C3E C2E C1E 109.0(4) . . ?
C5E C2E C4E 109.3(5) . . ?
C3E C2E C4E 110.5(5) . . ?
C1E C2E C4E 107.8(4) . . ?
C2E C3E H3EA 109.5 . . ?
C2E C3E H3EB 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
C2E C3E H3EC 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
C2E C4E H4EA 109.5 . . ?
C2E C4E H4EB 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
C2E C4E H4EC 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C2E C5E H5EA 109.5 . . ?
C2E C5E H5EB 109.5 . . ?
H5EA C5E H5EB 109.5 . . ?
C2E C5E H5EC 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 109.5 . . ?
C1F O1F Ca2 134.1(3) . . ?
C1F O1F Ca21 130.2(3) . . ?
C1F O2F Mn2 131.0(3) . . ?
O1F C1F O2F 124.4(4) . . ?
O1F C1F C2F 119.9(3) . . ?
O2F C1F C2F 115.7(4) . . ?
C3F C2F C4F 112.4(6) . . ?
C7F C2F C1F 116.7(11) . . ?
C3F C2F C1F 110.8(4) . . ?
C4F C2F C1F 108.0(4) . . ?
C3F C2F C5F 112.2(6) . . ?
C4F C2F C5F 109.0(5) . . ?
C1F C2F C5F 103.9(4) . . ?
C7F C2F C8F 111.3(15) . . ?
C1F C2F C8F 114.2(10) . . ?
C7F C2F C6F 103.5(15) . . ?
C1F C2F C6F 106.9(10) . . ?
C8F C2F C6F 102.4(15) . . ?
C2F C3F H3FA 109.5 . . ?
C2F C3F H3FB 109.5 . . ?
H3FA C3F H3FB 109.5 . . ?
C2F C3F H3FC 109.5 . . ?
H3FA C3F H3FC 109.5 . . ?
H3FB C3F H3FC 109.5 . . ?
C2F C4F H4FA 109.5 . . ?
C2F C4F H4FB 109.5 . . ?
H4FA C4F H4FB 109.5 . . ?
C2F C4F H4FC 109.5 . . ?
H4FA C4F H4FC 109.5 . . ?
H4FB C4F H4FC 109.5 . . ?
C2F C5F H5FA 109.5 . . ?
C2F C5F H5FB 109.5 . . ?
H5FA C5F H5FB 109.5 . . ?
C2F C5F H5FC 109.5 . . ?
H5FA C5F H5FC 109.5 . . ?
H5FB C5F H5FC 109.5 . . ?
C2F C6F H6FA 109.5 . . ?
C2F C6F H6FB 109.5 . . ?
H6FA C6F H6FB 109.5 . . ?
C2F C6F H6FC 109.5 . . ?
H6FA C6F H6FC 109.5 . . ?
H6FB C6F H6FC 109.5 . . ?
C2F C7F H7FA 109.5 . . ?
C2F C7F H7FB 109.5 . . ?
H7FA C7F H7FB 109.5 . . ?
C2F C7F H7FC 109.5 . . ?
H7FA C7F H7FC 109.5 . . ?
H7FB C7F H7FC 109.5 . . ?
C2F C8F H8FA 109.5 . . ?
C2F C8F H8FB 109.5 . . ?
H8FA C8F H8FB 109.5 . . ?
C2F C8F H8FC 109.5 . . ?
H8FA C8F H8FC 109.5 . . ?
H8FB C8F H8FC 109.5 . . ?
C1G O1G Ca2 128.6(3) . . ?
C1G O1G Ca21 132.9(3) . . ?
C1G O2G Mn2 138.7(3) . . ?
O1G C1G O2G 125.7(4) . . ?
O1G C1G C2G 121.7(4) . . ?
O2G C1G C2G 112.6(4) . . ?
O1G C1G Ca2 34.20(19) . . ?
O2G C1G Ca2 95.1(2) . . ?
C2G C1G Ca2 146.9(3) . . ?
C5G C2G C3G 111.0(6) . . ?
C5G C2G C4G 110.3(5) . . ?
C3G C2G C4G 109.9(5) . . ?
C5G C2G C1G 108.0(5) . . ?
C3G C2G C1G 108.5(4) . . ?
C4G C2G C1G 109.0(4) . . ?
C2G C3G H3GA 109.5 . . ?
C2G C3G H3GB 109.5 . . ?
H3GA C3G H3GB 109.5 . . ?
C2G C3G H3GC 109.5 . . ?
H3GA C3G H3GC 109.5 . . ?
H3GB C3G H3GC 109.5 . . ?
C2G C4G H4GA 109.5 . . ?
C2G C4G H4GB 109.5 . . ?
H4GA C4G H4GB 109.5 . . ?
C2G C4G H4GC 109.5 . . ?
H4GA C4G H4GC 109.5 . . ?
H4GB C4G H4GC 109.5 . . ?
C2G C5G H5GA 109.5 . . ?
C2G C5G H5GB 109.5 . . ?
H5GA C5G H5GB 109.5 . . ?
C2G C5G H5GC 109.5 . . ?
H5GA C5G H5GC 109.5 . . ?
H5GB C5G H5GC 109.5 . . ?
C1H O1H Ca2 128.3(4) . . ?
C1H O1HA Ca21 110.7(17) . . ?
C1H O2H Mn3 123.4(3) . . ?
O1H C1H O2H 125.9(4) . . ?
O1HA C1H O2H 121.1(15) . . ?
O1H C1H C2H 121.6(4) . . ?
O1HA C1H C2H 119.1(15) . . ?
O2H C1H C2H 112.5(4) . . ?
O1HA C1H Ca21 45.9(13) . . ?
O2H C1H Ca21 100.9(3) . . ?
C2H C1H Ca21 143.9(4) . . ?
O1H C1H Ca2 34.4(3) . . ?
O2H C1H Ca2 98.0(2) . . ?
C2H C1H Ca2 142.1(4) . . ?
C4H C2H C3H 110.4(5) . . ?
C4H C2H C1H 108.7(5) . . ?
C3H C2H C1H 108.6(5) . . ?
C4H C2H C5H 112.3(6) . . ?
C3H C2H C5H 108.7(6) . . ?
C1H C2H C5H 108.0(5) . . ?
C2H C3H H3HA 109.5 . . ?
C2H C3H H3HB 109.5 . . ?
H3HA C3H H3HB 109.5 . . ?
C2H C3H H3HC 109.5 . . ?
H3HA C3H H3HC 109.5 . . ?
H3HB C3H H3HC 109.5 . . ?
C2H C4H H4HA 109.5 . . ?
C2H C4H H4HB 109.5 . . ?
H4HA C4H H4HB 109.5 . . ?
C2H C4H H4HC 109.5 . . ?
H4HA C4H H4HC 109.5 . . ?
H4HB C4H H4HC 109.5 . . ?
C2H C5H H5HA 109.5 . . ?
C2H C5H H5HB 109.5 . . ?
H5HA C5H H5HB 109.5 . . ?
C2H C5H H5HC 109.5 . . ?
H5HA C5H H5HC 109.5 . . ?
H5HB C5H H5HC 109.5 . . ?
C1I O1I Mn1 122.3(2) . . ?
C1I O2I Mn2 124.6(2) . . ?
O2I C1I O1I 126.2(3) . . ?
O2I C1I C2I 116.3(3) . . ?
O1I C1I C2I 117.5(3) . . ?
C7I C2I C1I 118.7(14) . . ?
C3I C2I C1I 112.7(4) . . ?
C3I C2I C4I 111.2(5) . . ?
C1I C2I C4I 109.0(4) . . ?
C7I C2I C8I 110.5(17) . . ?
C1I C2I C8I 107.9(13) . . ?
C3I C2I C5I 111.6(6) . . ?
C1I C2I C5I 104.0(4) . . ?
C4I C2I C5I 108.0(6) . . ?
C7I C2I C6I 109.4(18) . . ?
C1I C2I C6I 102.6(12) . . ?
C8I C2I C6I 107.0(17) . . ?
C2I C3I H3IA 109.5 . . ?
C2I C3I H3IB 109.5 . . ?
H3IA C3I H3IB 109.5 . . ?
C2I C3I H3IC 109.5 . . ?
H3IA C3I H3IC 109.5 . . ?
H3IB C3I H3IC 109.5 . . ?
C2I C4I H4IA 109.5 . . ?
C2I C4I H4IB 109.5 . . ?
H4IA C4I H4IB 109.5 . . ?
C2I C4I H4IC 109.5 . . ?
H4IA C4I H4IC 109.5 . . ?
H4IB C4I H4IC 109.5 . . ?
C2I C5I H5IA 109.5 . . ?
C2I C5I H5IB 109.5 . . ?
H5IA C5I H5IB 109.5 . . ?
C2I C5I H5IC 109.5 . . ?
H5IA C5I H5IC 109.5 . . ?
H5IB C5I H5IC 109.5 . . ?
C2I C6I H6IA 109.5 . . ?
C2I C6I H6IB 109.5 . . ?
H6IA C6I H6IB 109.5 . . ?
C2I C6I H6IC 109.5 . . ?
H6IA C6I H6IC 109.5 . . ?
H6IB C6I H6IC 109.5 . . ?
C2I C7I H7IA 109.5 . . ?
C2I C7I H7IB 109.5 . . ?
H7IA C7I H7IB 109.5 . . ?
C2I C7I H7IC 109.5 . . ?
H7IA C7I H7IC 109.5 . . ?
H7IB C7I H7IC 109.5 . . ?
C2I C8I H8IA 109.5 . . ?
C2I C8I H8IB 109.5 . . ?
H8IA C8I H8IB 109.5 . . ?
C2I C8I H8IC 109.5 . . ?
H8IA C8I H8IC 109.5 . . ?
H8IB C8I H8IC 109.5 . . ?
C1J O1J Mn1 122.5(2) . . ?
C1J O2J Mn3 124.2(3) . . ?
O1J C1J O2J 126.3(4) . . ?
O1J C1J C2J 116.8(4) . . ?
O2J C1J C2J 116.9(4) . . ?
C3J C2J C4J 109.8(4) . . ?
C3J C2J C1J 109.0(4) . . ?
C4J C2J C1J 106.7(4) . . ?
C3J C2J C5J 111.2(4) . . ?
C4J C2J C5J 110.4(4) . . ?
C1J C2J C5J 109.6(4) . . ?
C2J C3J H3JA 109.5 . . ?
C2J C3J H3JB 109.5 . . ?
H3JA C3J H3JB 109.5 . . ?
C2J C3J H3JC 109.5 . . ?
H3JA C3J H3JC 109.5 . . ?
H3JB C3J H3JC 109.5 . . ?
C2J C4J H4JA 109.5 . . ?
C2J C4J H4JB 109.5 . . ?
H4JA C4J H4JB 109.5 . . ?
C2J C4J H4JC 109.5 . . ?
H4JA C4J H4JC 109.5 . . ?
H4JB C4J H4JC 109.5 . . ?
C2J C5J H5JA 109.5 . . ?
C2J C5J H5JB 109.5 . . ?
H5JA C5J H5JB 109.5 . . ?
C2J C5J H5JC 109.5 . . ?
H5JA C5J H5JC 109.5 . . ?
H5JB C5J H5JC 109.5 . . ?
Ca2 O1W H1WA 53.4 . . ?
Ca2 O1W H1WB 111.5 . . ?
H1WA O1W H1WB 115.4 . . ?
N1K C1K C2K 173(3) . . ?
C1K C2K H2KA 109.5 . . ?
C1K C2K H2KB 109.5 . . ?
H2KA C2K H2KB 109.5 . . ?
C1K C2K H2KC 109.5 . . ?
H2KA C2K H2KC 109.5 . . ?
H2KB C2K H2KC 109.5 . . ?
N2K C3K C4K 174(4) . . ?
C3K C4K H4KA 109.5 . . ?
C3K C4K H4KB 109.5 . . ?
H4KA C4K H4KB 109.5 . . ?
C3K C4K H4KC 109.5 . . ?
H4KA C4K H4KC 109.5 . . ?
H4KB C4K H4KC 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
_geom_hbond_publ_flag
O2D H2D O2 0.84 1.80 2.637(4) 172.8 . yes
O2E H2E O1A 0.84 1.80 2.632(4) 172.2 . yes
O1W^a H1WA^a O2C 0.84 1.66 2.501(19) 177.9 . yes
O1W^a H1WB^a O1F 0.84 2.45 2.968(19) 120.5 5_666 yes
C4K^b H4KC^b O1 0.98 2.36 3.13(4) 135.3 . yes

_refine_diff_density_max         1.332
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.085

