#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:15:36 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/82/4348221.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4348221
loop_
_publ_author_name
'Chakov, Nicole E.'
'Thuijs, Annaliese E.'
'Wernsdorfer, Wolfgang'
'Rheingold, Arnold L.'
'Abboud, Khalil A.'
'Christou, George'
_publ_section_title
;
 Unusual Mn(III/IV)4 Cubane and Mn(III)16M4 (M = Ca, Sr) Looplike Clusters
 from the Use of Dimethylarsinic Acid.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8468
_journal_page_last               8477
_journal_paper_doi               10.1021/acs.inorgchem.6b01077
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C160 H232, As24 Mn16 O88, 16(C2 H3 N1)'
_chemical_formula_sum            'C192 H280 As24 Mn16 N16 O88 Sr4'
_chemical_formula_weight         7247.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-25 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 101.370(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.862(3)
_cell_length_b                   36.594(5)
_cell_length_c                   18.644(2)
_cell_measurement_reflns_used    164
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     13954(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXTL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61306
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_min         1.575
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.357
_exptl_absorpt_correction_T_max  0.7272
_exptl_absorpt_correction_T_min  0.4096
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       plates
_exptl_crystal_F_000             7184
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.411
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         18228
_refine_ls_number_restraints     1640
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1323P)²+156.6907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2311
_refine_ls_wR_factor_ref         0.2741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10406
_reflns_number_total             18228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01077_si_001.cif
_cod_data_source_block           nc42
_cod_original_cell_volume        13953(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348221
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Sr1 Sr 0.80413(8) 0.19394(4) 0.22032(10) 0.0587(5) Uani 1 1 d . U . . .
Sr2 Sr 0.92673(9) 0.10855(4) 0.23200(11) 0.0647(5) Uani 1 1 d . U . . .
Mn1 Mn 0.43932(12) 0.19283(6) -0.02251(14) 0.0502(6) Uani 1 1 d . U . . .
Mn2 Mn 0.57228(11) 0.23284(6) -0.01095(13) 0.0469(6) Uani 1 1 d . U . . .
Mn3 Mn 0.52433(11) 0.22781(6) 0.12001(13) 0.0453(6) Uani 1 1 d . U . . .
Mn4 Mn 0.65563(12) 0.17400(6) 0.11870(14) 0.0478(6) Uani 1 1 d . U . . .
Mn5 Mn 0.84044(12) 0.03182(6) 0.18099(14) 0.0488(6) Uani 1 1 d . U . . .
Mn6 Mn 0.91060(12) -0.04138(6) 0.11563(15) 0.0551(7) Uani 1 1 d . U . . .
Mn7 Mn 0.89169(13) -0.05045(6) 0.26037(16) 0.0586(7) Uani 1 1 d . U . . .
Mn8 Mn 0.80016(13) -0.09533(7) 0.14282(17) 0.0629(8) Uani 1 1 d . U . . .
As1 As 0.46558(9) 0.23955(5) -0.16229(10) 0.0556(5) Uani 1 1 d . U . . .
As2 As 0.37718(9) 0.24748(6) 0.07420(12) 0.0725(6) Uani 1 1 d . U . . .
As3 As 0.56848(11) 0.13889(5) -0.03649(11) 0.0683(6) Uani 1 1 d . U . . .
As4 As 0.7297(4) 0.23574(17) 0.0251(4) 0.0591(18) Uani 0.5 1 d . U P A 1
As4' As 0.7296(4) 0.22100(17) 0.0059(4) 0.0531(16) Uani 0.5 1 d . U P A 2
As5 As 0.63418(8) 0.21665(4) 0.26663(9) 0.0496(5) Uani 1 1 d . U . . .
As6 As 0.74188(9) 0.10040(5) 0.11840(11) 0.0651(5) Uani 1 1 d . U . . .
As7 As 0.72868(11) -0.02615(6) 0.22097(16) 0.0907(8) Uani 1 1 d . U . . .
As8 As 0.94889(9) 0.04018(5) 0.07523(10) 0.0601(5) Uani 1 1 d . U . . .
As9 As 0.90592(10) 0.02324(5) 0.36006(11) 0.0649(5) Uani 1 1 d . U . . .
As10 As 0.9021(2) -0.12128(11) 0.0515(3) 0.0698(13) Uani 0.5 1 d . U P B 1
As11 As 0.8742(3) -0.10863(15) 0.0040(3) 0.0877(16) Uani 0.5 1 d D U P B 2
As12 As 0.68961(11) -0.14507(6) 0.05273(14) 0.0415(6) Uani 0.7 1 d . U P C 1
As13 As 0.6762(4) -0.1482(2) 0.1237(7) 0.116(3) Uani 0.3 1 d . U P C 2
As14 As 0.8843(6) -0.1364(3) 0.2860(8) 0.144(5) Uani 0.45 1 d D U P D 1
As15 As 0.8575(4) -0.1318(2) 0.3081(5) 0.095(2) Uani 0.55 1 d D U P D 2
O1 O 0.4893(5) 0.2331(3) 0.0196(6) 0.049(2) Uani 1 1 d . U . . .
O2 O 0.6002(5) 0.2134(3) 0.0844(6) 0.047(2) Uani 1 1 d . U . . .
O3 O 0.8887(5) -0.0115(3) 0.1923(6) 0.049(2) Uani 1 1 d . U . . .
O4 O 0.8882(5) -0.0795(3) 0.1755(6) 0.060(2) Uani 1 1 d . U . . .
O5 O 0.4103(5) 0.2207(3) -0.1200(6) 0.063(3) Uani 1 1 d . U . . .
O6 O 0.5366(5) 0.2499(3) -0.1067(6) 0.056(2) Uani 1 1 d . U . . .
O7 O 0.3663(5) 0.2093(3) 0.0210(6) 0.066(3) Uani 1 1 d . U . . .
O8 O 0.4416(5) 0.2426(3) 0.1425(6) 0.059(3) Uani 1 1 d . U . . .
O9 O 0.5222(5) 0.1759(3) -0.0515(6) 0.055(2) Uani 1 1 d . U . . .
O10 O 0.6351(6) 0.1445(3) 0.0302(6) 0.065(3) Uani 1 1 d . U . . .
O11 O 0.6547(5) 0.2254(3) -0.0383(6) 0.064(3) Uani 1 1 d . U . . .
O12 O 0.7392(5) 0.2011(3) 0.0870(6) 0.056(2) Uani 1 1 d . U . . .
O13 O 0.5567(5) 0.2183(3) 0.2218(6) 0.053(2) Uani 1 1 d . U . . .
O14 O 0.6824(5) 0.1976(3) 0.2139(6) 0.056(2) Uani 1 1 d . U . . .
O15 O 0.7236(5) 0.1386(3) 0.1602(6) 0.057(2) Uani 1 1 d . U . . .
O16 O 0.8043(5) 0.0821(3) 0.1786(6) 0.061(2) Uani 1 1 d . U . . .
O17 O 0.7655(6) 0.0138(3) 0.2179(8) 0.076(3) Uani 1 1 d . U . . .
O18 O 0.7804(6) -0.0609(3) 0.2173(7) 0.067(3) Uani 1 1 d . U . . .
O19 O 0.9091(6) 0.0566(3) 0.1389(6) 0.065(3) Uani 1 1 d . U . . .
O20 O 0.9282(6) -0.0029(3) 0.0526(6) 0.067(3) Uani 1 1 d . U . . .
O21 O 0.8896(5) 0.0512(3) 0.2885(6) 0.057(2) Uani 1 1 d . U . . .
O22 O 0.8804(6) -0.0202(3) 0.3405(7) 0.074(3) Uani 1 1 d . U . . .
O23 O 0.9242(6) -0.0756(3) 0.0401(7) 0.069(3) Uani 1 1 d . U . . .
O24 O 0.8230(6) -0.1217(3) 0.0610(8) 0.082(3) Uani 1 1 d . U . . .
O25 O 0.7121(5) -0.1078(3) 0.1096(7) 0.065(3) Uani 1 1 d . U . . .
O26 O 0.6080(5) -0.1501(3) 0.0571(7) 0.068(3) Uani 1 1 d . U . . .
O27 O 0.8922(7) -0.0918(3) 0.3242(8) 0.086(3) Uani 1 1 d . U . . .
O28 O 0.8153(7) -0.1363(3) 0.2221(8) 0.082(3) Uani 1 1 d . U . . .
O29 O 0.5928(6) 0.2894(3) 0.0249(6) 0.062(3) Uani 1 1 d . U . . .
O30 O 0.5582(5) 0.2850(3) 0.1278(6) 0.057(3) Uani 1 1 d . U . . .
O31 O 0.4873(5) 0.1685(3) 0.1065(6) 0.062(3) Uani 1 1 d . U . . .
O32 O 0.5826(6) 0.1416(3) 0.1633(7) 0.069(3) Uani 1 1 d . U . . .
O33 O 0.7847(7) 0.0195(4) 0.0650(8) 0.090(4) Uani 1 1 d D U . . .
O34 O 0.8004(7) -0.0410(4) 0.0638(8) 0.095(4) Uiso 1 1 d D . . . .
O36 O 0.9959(6) -0.0479(3) 0.2863(7) 0.071(3) Uani 1 1 d . U . . .
O37 O 1.0128(5) -0.0419(3) 0.1711(7) 0.066(3) Uani 1 1 d . U . . .
O38 O 1.0257(9) 0.1429(5) 0.3025(11) 0.136(5) Uani 1 1 d D U . . .
O39 O 1.0429(7) 0.0839(5) 0.2702(10) 0.120(5) Uani 1 1 d D U . . .
O40 O 0.7977(6) 0.1778(3) 0.3583(6) 0.070(3) Uani 1 1 d . U . . .
O41 O 0.8696(6) 0.1471(3) 0.3105(7) 0.074(3) Uani 1 1 d . U . . .
O42 O 0.7956(14) 0.2618(7) 0.2039(16) 0.083(5) Uani 0.5 1 d D U P H .
O43 O 0.8777(10) 0.2502(5) 0.2814(12) 0.144(6) Uani 1 1 d D U . . .
O44 O 0.9604(7) 0.1394(3) 0.1090(9) 0.094(4) Uani 1 1 d . U . . .
O45 O 0.8878(6) 0.1679(3) 0.1587(7) 0.073(3) Uani 1 1 d . U . . .
C1 C 0.4818(9) 0.2049(5) -0.2289(10) 0.067(4) Uani 1 1 d . U . . .
H1A H 0.5142 0.2145 -0.2557 0.100 Uiso 1 1 calc R U . . .
H1B H 0.4987 0.1826 -0.2028 0.100 Uiso 1 1 calc R U . . .
H1C H 0.4411 0.1994 -0.2634 0.100 Uiso 1 1 calc R U . . .
C2 C 0.4302(9) 0.2836(5) -0.2019(10) 0.065(4) Uani 1 1 d . U . . .
H2A H 0.4613 0.2956 -0.2274 0.098 Uiso 1 1 calc R U . . .
H2B H 0.3893 0.2788 -0.2366 0.098 Uiso 1 1 calc R U . . .
H2C H 0.4215 0.2994 -0.1626 0.098 Uiso 1 1 calc R U . . .
C3 C 0.3019(10) 0.2502(7) 0.1175(12) 0.101(6) Uani 1 1 d . U . . .
H3A H 0.2628 0.2531 0.0790 0.151 Uiso 1 1 calc R U . . .
H3B H 0.2982 0.2278 0.1450 0.151 Uiso 1 1 calc R U . . .
H3C H 0.3059 0.2712 0.1507 0.151 Uiso 1 1 calc R U . . .
C4 C 0.3842(11) 0.2914(6) 0.0182(12) 0.094(6) Uani 1 1 d . U . . .
H4A H 0.3457 0.2935 -0.0214 0.141 Uiso 1 1 calc R U . . .
H4B H 0.3866 0.3128 0.0503 0.141 Uiso 1 1 calc R U . . .
H4C H 0.4237 0.2901 -0.0026 0.141 Uiso 1 1 calc R U . . .
C5 C 0.5154(10) 0.0982(5) -0.0183(12) 0.087(6) Uani 1 1 d . U . . .
H5A H 0.5426 0.0761 -0.0094 0.130 Uiso 1 1 calc R U . . .
H5B H 0.4964 0.1033 0.0247 0.130 Uiso 1 1 calc R U . . .
H5C H 0.4803 0.0943 -0.0610 0.130 Uiso 1 1 calc R U . . .
C6 C 0.6011(11) 0.1304(6) -0.1207(11) 0.098(6) Uani 1 1 d . U . . .
H6A H 0.6289 0.1086 -0.1139 0.146 Uiso 1 1 calc R U . . .
H6B H 0.5647 0.1266 -0.1621 0.146 Uiso 1 1 calc R U . . .
H6C H 0.6270 0.1515 -0.1305 0.146 Uiso 1 1 calc R U . . .
C7 C 0.788(3) 0.2329(17) -0.031(3) 0.13(2) Uiso 0.45 1 d . . P A 1
H7A H 0.7815 0.2531 -0.0664 0.192 Uiso 0.45 1 calc R U P A 1
H7B H 0.8321 0.2344 -0.0010 0.192 Uiso 0.45 1 calc R U P A 1
H7C H 0.7830 0.2096 -0.0577 0.192 Uiso 0.45 1 calc R U P A 1
C8 C 0.739(3) 0.2818(15) 0.065(3) 0.118(19) Uiso 0.45 1 d . . P A 1
H8A H 0.7327 0.3001 0.0261 0.177 Uiso 0.45 1 calc R U P A 1
H8B H 0.7062 0.2855 0.0958 0.177 Uiso 0.45 1 calc R U P A 1
H8C H 0.7828 0.2844 0.0955 0.177 Uiso 0.45 1 calc R U P A 1
C7' C 0.7828(16) 0.1997(9) -0.0530(18) 0.063(9) Uiso 0.55 1 d . . P A 2
H7'A H 0.8275 0.1974 -0.0248 0.094 Uiso 0.55 1 calc R U P A 2
H7'B H 0.7658 0.1755 -0.0689 0.094 Uiso 0.55 1 calc R U P A 2
H7'C H 0.7828 0.2152 -0.0959 0.094 Uiso 0.55 1 calc R U P A 2
C8' C 0.7593(16) 0.2722(8) 0.0250(19) 0.061(9) Uiso 0.55 1 d . . P A 2
H8'A H 0.8047 0.2723 0.0519 0.092 Uiso 0.55 1 calc R U P A 2
H8'B H 0.7565 0.2851 -0.0215 0.092 Uiso 0.55 1 calc R U P A 2
H8'C H 0.7314 0.2844 0.0542 0.092 Uiso 0.55 1 calc R U P A 2
C9 C 0.6650(9) 0.2644(5) 0.2900(11) 0.069(5) Uani 1 1 d . U . . .
H9A H 0.7105 0.2634 0.3164 0.104 Uiso 1 1 calc R U . . .
H9B H 0.6624 0.2785 0.2449 0.104 Uiso 1 1 calc R U . . .
H9C H 0.6380 0.2761 0.3210 0.104 Uiso 1 1 calc R U . . .
C10 C 0.6357(8) 0.1869(5) 0.3485(9) 0.061(4) Uani 1 1 d . U . . .
H10A H 0.6806 0.1852 0.3765 0.092 Uiso 1 1 calc R U . . .
H10B H 0.6075 0.1974 0.3793 0.092 Uiso 1 1 calc R U . . .
H10C H 0.6198 0.1624 0.3325 0.092 Uiso 1 1 calc R U . . .
C11 C 0.7718(10) 0.1115(6) 0.0326(11) 0.086(5) Uani 1 1 d . U . . .
H11A H 0.7821 0.0888 0.0093 0.128 Uiso 1 1 calc R U . . .
H11B H 0.7378 0.1248 -0.0011 0.128 Uiso 1 1 calc R U . . .
H11C H 0.8112 0.1266 0.0446 0.128 Uiso 1 1 calc R U . . .
C12 C 0.6685(9) 0.0684(5) 0.1063(12) 0.084(5) Uani 1 1 d . U . . .
H12A H 0.6783 0.0460 0.0820 0.126 Uiso 1 1 calc R U . . .
H12B H 0.6589 0.0624 0.1543 0.126 Uiso 1 1 calc R U . . .
H12C H 0.6304 0.0805 0.0764 0.126 Uiso 1 1 calc R U . . .
C13 C 0.6514(11) -0.0308(6) 0.1467(15) 0.116(7) Uani 1 1 d . U . . .
H13A H 0.6314 -0.0548 0.1507 0.174 Uiso 1 1 calc R U . . .
H13B H 0.6203 -0.0115 0.1529 0.174 Uiso 1 1 calc R U . . .
H13C H 0.6628 -0.0284 0.0984 0.174 Uiso 1 1 calc R U . . .
C14 C 0.7040(14) -0.0300(7) 0.3118(16) 0.135(8) Uani 1 1 d . U . . .
H14A H 0.6821 -0.0535 0.3149 0.202 Uiso 1 1 calc R U . . .
H14B H 0.7429 -0.0285 0.3509 0.202 Uiso 1 1 calc R U . . .
H14C H 0.6740 -0.0100 0.3173 0.202 Uiso 1 1 calc R U . . .
C15 C 0.9248(9) 0.0669(5) -0.0111(10) 0.069(4) Uani 1 1 d . U . . .
H15A H 0.9358 0.0927 -0.0014 0.103 Uiso 1 1 calc R U . . .
H15B H 0.9484 0.0576 -0.0478 0.103 Uiso 1 1 calc R U . . .
H15C H 0.8777 0.0645 -0.0294 0.103 Uiso 1 1 calc R U . . .
C16 C 1.0394(8) 0.0443(5) 0.1114(10) 0.067(4) Uani 1 1 d . U . . .
H16A H 1.0504 0.0698 0.1243 0.100 Uiso 1 1 calc R U . . .
H16B H 1.0518 0.0289 0.1550 0.100 Uiso 1 1 calc R U . . .
H16C H 1.0632 0.0363 0.0738 0.100 Uiso 1 1 calc R U . . .
C17 C 0.9959(10) 0.0250(6) 0.3989(12) 0.089(6) Uani 1 1 d . U . . .
H17A H 1.0062 0.0086 0.4412 0.134 Uiso 1 1 calc R U . . .
H17B H 1.0202 0.0172 0.3615 0.134 Uiso 1 1 calc R U . . .
H17C H 1.0085 0.0500 0.4142 0.134 Uiso 1 1 calc R U . . .
C18 C 0.8591(11) 0.0371(6) 0.4324(11) 0.092(6) Uani 1 1 d . U . . .
H18A H 0.8694 0.0203 0.4740 0.139 Uiso 1 1 calc R U . . .
H18B H 0.8714 0.0621 0.4489 0.139 Uiso 1 1 calc R U . . .
H18C H 0.8121 0.0362 0.4120 0.139 Uiso 1 1 calc R U . . .
C19 C 0.961(3) -0.1439(16) 0.112(3) 0.15(2) Uiso 0.5 1 d . . P B 1
H19A H 1.0038 -0.1407 0.0984 0.218 Uiso 0.5 1 calc R U P B 1
H19B H 0.9633 -0.1341 0.1617 0.218 Uiso 0.5 1 calc R U P B 1
H19C H 0.9507 -0.1700 0.1121 0.218 Uiso 0.5 1 calc R U P B 1
C20 C 0.895(2) -0.1404(11) -0.044(2) 0.073(11) Uiso 0.5 1 d . . P B 1
H20A H 0.9387 -0.1415 -0.0564 0.109 Uiso 0.5 1 calc R U P B 1
H20B H 0.8764 -0.1650 -0.0462 0.109 Uiso 0.5 1 calc R U P B 1
H20C H 0.8669 -0.1245 -0.0791 0.109 Uiso 0.5 1 calc R U P B 1
C19' C 0.822(3) -0.0882(18) -0.081(3) 0.17(3) Uiso 0.5 1 d D . P B 2
H19D H 0.7912 -0.1066 -0.1055 0.257 Uiso 0.5 1 calc R U P B 2
H19E H 0.7982 -0.0671 -0.0680 0.257 Uiso 0.5 1 calc R U P B 2
H19F H 0.8504 -0.0804 -0.1148 0.257 Uiso 0.5 1 calc R U P B 2
C20' C 0.926(2) -0.1503(11) -0.003(3) 0.103(15) Uiso 0.5 1 d D . P B 2
H20D H 0.8983 -0.1706 -0.0241 0.155 Uiso 0.5 1 calc R U P B 2
H20E H 0.9578 -0.1448 -0.0341 0.155 Uiso 0.5 1 calc R U P B 2
H20F H 0.9500 -0.1572 0.0461 0.155 Uiso 0.5 1 calc R U P B 2
C21 C 0.6949(13) -0.1353(7) -0.0495(14) 0.051(7) Uiso 0.6 1 d . . P C 1
H21A H 0.7408 -0.1323 -0.0533 0.076 Uiso 0.6 1 calc R U P C 1
H21B H 0.6758 -0.1558 -0.0802 0.076 Uiso 0.6 1 calc R U P C 1
H21C H 0.6708 -0.1128 -0.0659 0.076 Uiso 0.6 1 calc R U P C 1
C22 C 0.742(2) -0.1856(11) 0.087(2) 0.084(12) Uiso 0.6 1 d . . P C 1
H22A H 0.7871 -0.1807 0.0830 0.126 Uiso 0.6 1 calc R U P C 1
H22B H 0.7399 -0.1900 0.1386 0.126 Uiso 0.6 1 calc R U P C 1
H22C H 0.7257 -0.2071 0.0581 0.126 Uiso 0.6 1 calc R U P C 1
C21' C 0.6506(19) -0.1432(11) 0.232(2) 0.051(10) Uiso 0.4 1 d . . P C 2
H21D H 0.6907 -0.1421 0.2698 0.076 Uiso 0.4 1 calc R U P C 2
H21E H 0.6252 -0.1208 0.2341 0.076 Uiso 0.4 1 calc R U P C 2
H21F H 0.6246 -0.1643 0.2412 0.076 Uiso 0.4 1 calc R U P C 2
C22' C 0.730(3) -0.1883(14) 0.117(3) 0.063(14) Uiso 0.4 1 d . . P C 2
H22D H 0.7689 -0.1870 0.1555 0.095 Uiso 0.4 1 calc R U P C 2
H22E H 0.7057 -0.2109 0.1224 0.095 Uiso 0.4 1 calc R U P C 2
H22F H 0.7423 -0.1883 0.0689 0.095 Uiso 0.4 1 calc R U P C 2
C23 C 0.867(4) -0.1664(19) 0.374(3) 0.21(3) Uiso 0.5 1 d D . P D 1
H23A H 0.9071 -0.1669 0.4121 0.312 Uiso 0.5 1 calc R U P D 1
H23B H 0.8317 -0.1551 0.3934 0.312 Uiso 0.5 1 calc R U P D 1
H23C H 0.8552 -0.1914 0.3582 0.312 Uiso 0.5 1 calc R U P D 1
C24 C 0.963(3) -0.153(3) 0.241(5) 0.31(6) Uiso 0.5 1 d D . P D 1
H24A H 1.0024 -0.1526 0.2795 0.461 Uiso 0.5 1 calc R U P D 1
H24B H 0.9548 -0.1774 0.2214 0.461 Uiso 0.5 1 calc R U P D 1
H24C H 0.9679 -0.1357 0.2023 0.461 Uiso 0.5 1 calc R U P D 1
C23' C 0.811(3) -0.141(2) 0.394(3) 0.19(3) Uiso 0.5 1 d D . P D 2
H23D H 0.7891 -0.1651 0.3877 0.282 Uiso 0.5 1 calc R U P D 2
H23E H 0.8433 -0.1412 0.4401 0.282 Uiso 0.5 1 calc R U P D 2
H23F H 0.7787 -0.1221 0.3956 0.282 Uiso 0.5 1 calc R U P D 2
C24' C 0.933(2) -0.1689(14) 0.324(3) 0.15(2) Uiso 0.5 1 d D . P D 2
H24D H 0.9158 -0.1937 0.3153 0.221 Uiso 0.5 1 calc R U P D 2
H24E H 0.9625 -0.1636 0.2902 0.221 Uiso 0.5 1 calc R U P D 2
H24F H 0.9578 -0.1670 0.3746 0.221 Uiso 0.5 1 calc R U P D 2
C31 C 0.5804(9) 0.3024(5) 0.0826(10) 0.064(5) Uani 1 1 d . U . . .
C32 C 0.5766(15) 0.3445(6) 0.0886(15) 0.064(10) Uiso 0.5 1 d G . P E 1
C33 C 0.6064(15) 0.3662(8) 0.0435(13) 0.101(15) Uiso 0.5 1 d G . P E 1
H33A H 0.6204 0.3557 0.0025 0.121 Uiso 0.5 1 calc R U P E 1
C34 C 0.6158(16) 0.4033(8) 0.0583(16) 0.122(18) Uiso 0.5 1 d G . P E 1
H34A H 0.6362 0.4181 0.0275 0.146 Uiso 0.5 1 calc R U P E 1
C35 C 0.5954(16) 0.4186(6) 0.1182(18) 0.101(15) Uiso 0.5 1 d G . P E 1
H35A H 0.6019 0.4439 0.1283 0.122 Uiso 0.5 1 calc R U P E 1
C36 C 0.5656(15) 0.3969(7) 0.1633(14) 0.093(13) Uiso 0.5 1 d G . P E 1
H36A H 0.5516 0.4074 0.2042 0.111 Uiso 0.5 1 calc R U P E 1
C37 C 0.5561(14) 0.3598(7) 0.1485(14) 0.083(12) Uiso 0.5 1 d G . P E 1
H37A H 0.5357 0.3450 0.1793 0.099 Uiso 0.5 1 calc R U P E 1
C32' C 0.6142(14) 0.3376(6) 0.1018(15) 0.053(9) Uiso 0.5 1 d G . P E 2
C33' C 0.6508(14) 0.3553(8) 0.0575(14) 0.073(11) Uiso 0.5 1 d G . P E 2
H33B H 0.6594 0.3435 0.0150 0.087 Uiso 0.5 1 calc R U P E 2
C34' C 0.6747(16) 0.3903(8) 0.0754(19) 0.14(2) Uiso 0.5 1 d G . P E 2
H34B H 0.6997 0.4024 0.0451 0.163 Uiso 0.5 1 calc R U P E 2
C35' C 0.662(2) 0.4075(7) 0.138(2) 0.14(2) Uiso 0.5 1 d G . P E 2
H35B H 0.6784 0.4314 0.1498 0.167 Uiso 0.5 1 calc R U P E 2
C36' C 0.625(2) 0.3898(9) 0.1819(17) 0.18(3) Uiso 0.5 1 d G . P E 2
H36B H 0.6168 0.4016 0.2244 0.218 Uiso 0.5 1 calc R U P E 2
C37' C 0.6016(16) 0.3548(9) 0.1640(15) 0.101(15) Uiso 0.5 1 d G . P E 2
H37B H 0.5766 0.3427 0.1942 0.121 Uiso 0.5 1 calc R U P E 2
C41 C 0.5151(8) 0.1404(4) 0.1388(10) 0.061(5) Uani 1 1 d . U . . .
C42 C 0.4834(7) 0.1241(4) 0.1980(7) 0.073(5) Uiso 1 1 d G . . . .
C43 C 0.4205(7) 0.1340(4) 0.2043(9) 0.098(7) Uiso 1 1 d G . . . .
H43A H 0.3998 0.1543 0.1778 0.118 Uiso 1 1 calc R U . . .
C44 C 0.3877(7) 0.1140(6) 0.2494(11) 0.147(11) Uiso 1 1 d G . . . .
H44A H 0.3446 0.1208 0.2537 0.177 Uiso 1 1 calc R U . . .
C45 C 0.4179(10) 0.0842(5) 0.2882(10) 0.176(14) Uiso 1 1 d G . . . .
H45A H 0.3955 0.0706 0.3190 0.211 Uiso 1 1 calc R U . . .
C46 C 0.4809(10) 0.0743(4) 0.2819(10) 0.182(14) Uiso 1 1 d G . . . .
H46A H 0.5015 0.0539 0.3084 0.219 Uiso 1 1 calc R U . . .
C47 C 0.5136(7) 0.0942(4) 0.2368(9) 0.104(7) Uiso 1 1 d G . . . .
H47A H 0.5567 0.0875 0.2325 0.124 Uiso 1 1 calc R U . . .
C51 C 0.7608(8) -0.0132(3) 0.0372(7) 0.054(3) Uiso 1 1 d D . . . .
C52 C 0.7506(11) -0.0069(6) -0.0433(7) 0.054(3) Uiso 0.45 1 d DG . P F 1
C53 C 0.7119(12) 0.0226(5) -0.0722(10) 0.054(3) Uiso 0.45 1 d G . P F 1
H53A H 0.7155 0.0452 -0.0467 0.065 Uiso 0.45 1 calc R U P F 1
C54 C 0.668(1) 0.0190(5) -0.1383(11) 0.054(3) Uiso 0.45 1 d G . P F 1
H54A H 0.6416 0.0391 -0.1581 0.065 Uiso 0.45 1 calc R U P F 1
C55 C 0.6628(9) -0.0141(6) -0.1756(10) 0.054(3) Uiso 0.45 1 d G . P F 1
H55A H 0.6328 -0.0166 -0.2208 0.065 Uiso 0.45 1 calc R U P F 1
C56 C 0.7015(11) -0.0436(5) -0.1467(11) 0.054(3) Uiso 0.45 1 d G . P F 1
H56A H 0.6979 -0.0662 -0.1722 0.065 Uiso 0.45 1 calc R U P F 1
C57 C 0.7454(10) -0.0400(5) -0.0806(11) 0.054(3) Uiso 0.45 1 d G . P F 1
H57A H 0.7718 -0.0601 -0.0608 0.065 Uiso 0.45 1 calc R U P F 1
C52' C 0.7126(17) -0.0097(19) -0.0329(14) 0.205(14) Uiso 0.55 1 d DG . P F 2
C53' C 0.692(2) 0.0232(14) -0.067(2) 0.205(14) Uiso 0.55 1 d G . P F 2
H53B H 0.7185 0.0445 -0.0561 0.246 Uiso 0.55 1 calc R U P F 2
C54' C 0.634(2) 0.0250(12) -0.117(2) 0.205(14) Uiso 0.55 1 d G . P F 2
H54B H 0.6196 0.0475 -0.1408 0.246 Uiso 0.55 1 calc R U P F 2
C55' C 0.5952(13) -0.0061(18) -0.133(2) 0.205(14) Uiso 0.55 1 d G . P F 2
H55B H 0.5550 -0.0048 -0.1679 0.246 Uiso 0.55 1 calc R U P F 2
C56' C 0.616(2) -0.0390(13) -0.099(3) 0.205(14) Uiso 0.55 1 d G . P F 2
H56B H 0.5893 -0.0603 -0.1103 0.246 Uiso 0.55 1 calc R U P F 2
C57' C 0.674(3) -0.0408(13) -0.049(2) 0.205(14) Uiso 0.55 1 d G . P F 2
H57B H 0.6882 -0.0633 -0.0256 0.246 Uiso 0.55 1 calc R U P F 2
C61 C 1.0311(10) -0.0426(5) 0.2410(13) 0.071(4) Uani 1 1 d . U . . .
C62 C 1.1038(6) -0.0340(4) 0.2687(10) 0.094(5) Uani 1 1 d G U . . .
C63 C 1.1293(8) -0.0356(4) 0.3433(9) 0.114(7) Uani 1 1 d G U . . .
H63A H 1.1022 -0.0429 0.3762 0.137 Uiso 1 1 calc R U . . .
C64 C 1.1943(9) -0.0266(5) 0.3699(8) 0.145(9) Uani 1 1 d G U . . .
H64A H 1.2117 -0.0277 0.4210 0.174 Uiso 1 1 calc R U . . .
C65 C 1.2339(6) -0.0159(5) 0.3218(12) 0.152(10) Uani 1 1 d G U . . .
H65A H 1.2784 -0.0097 0.3400 0.182 Uiso 1 1 calc R U . . .
C66 C 1.2085(8) -0.0143(5) 0.2472(11) 0.155(11) Uani 1 1 d G U . . .
H66A H 1.2356 -0.0070 0.2143 0.187 Uiso 1 1 calc R U . . .
C67 C 1.1435(8) -0.0234(5) 0.2206(8) 0.121(7) Uani 1 1 d G U . . .
H67A H 1.1261 -0.0223 0.1695 0.145 Uiso 1 1 calc R U . . .
C71 C 1.0631(13) 0.1151(5) 0.2981(16) 0.118(6) Uani 1 1 d D U . . .
C72 C 1.1338(13) 0.1116(13) 0.329(2) 0.267(10) Uiso 1 1 d G . . G 1
C73 C 1.158(2) 0.1388(9) 0.379(2) 0.267(10) Uiso 1 1 d G . . G 1
H73A H 1.1301 0.1573 0.3907 0.320 Uiso 1 1 calc R U . G 1
C74 C 1.224(2) 0.1389(9) 0.4122(15) 0.267(10) Uiso 1 1 d G . . G 1
H74A H 1.2409 0.1575 0.4463 0.320 Uiso 1 1 calc R U . G 1
C75 C 1.2655(13) 0.1118(13) 0.395(2) 0.267(10) Uiso 1 1 d G . . G 1
H75A H 1.3105 0.1119 0.4179 0.320 Uiso 1 1 calc R U . G 1
C76 C 1.241(2) 0.0846(9) 0.345(2) 0.267(10) Uiso 1 1 d G . . G 1
H76A H 1.2692 0.0661 0.3339 0.320 Uiso 1 1 calc R U . G 1
C77 C 1.175(2) 0.0845(9) 0.3124(16) 0.267(10) Uiso 1 1 d G . . G 1
H77A H 1.1584 0.0659 0.2783 0.320 Uiso 1 1 calc R U . G 1
C81 C 0.8474(8) 0.1569(4) 0.3644(10) 0.059(3) Uani 1 1 d . U . . .
C82 C 0.8786(6) 0.1427(3) 0.4388(6) 0.067(4) Uani 1 1 d G U . . .
C83 C 0.8439(6) 0.1429(4) 0.4953(8) 0.095(6) Uani 1 1 d G U . . .
H83A H 0.8006 0.1523 0.4871 0.114 Uiso 1 1 calc R U . . .
C84 C 0.8725(8) 0.1293(5) 0.5637(7) 0.121(8) Uani 1 1 d G U . . .
H84A H 0.8488 0.1294 0.6023 0.146 Uiso 1 1 calc R U . . .
C85 C 0.9358(8) 0.1154(4) 0.5757(6) 0.126(9) Uani 1 1 d G U . . .
H85A H 0.9554 0.1061 0.6224 0.151 Uiso 1 1 calc R U . . .
C86 C 0.9705(6) 0.1153(4) 0.5192(8) 0.099(6) Uani 1 1 d G U . . .
H86A H 1.0137 0.1058 0.5274 0.119 Uiso 1 1 calc R U . . .
C87 C 0.9419(6) 0.1289(4) 0.4508(7) 0.089(6) Uani 1 1 d G U . . .
H87A H 0.9656 0.1288 0.4122 0.107 Uiso 1 1 calc R U . . .
C91 C 0.8355(11) 0.2709(5) 0.2553(13) 0.104(6) Uani 1 1 d D U . . .
C92 C 0.825(4) 0.3110(6) 0.263(4) 0.221(13) Uiso 0.5 1 d DG . P H 1
C93 C 0.770(3) 0.3272(16) 0.221(3) 0.221(13) Uiso 0.5 1 d G . P H 1
H93A H 0.7444 0.3143 0.1809 0.265 Uiso 0.5 1 calc R U P H 1
C94 C 0.752(2) 0.3622(17) 0.238(3) 0.221(13) Uiso 0.5 1 d G . P H 1
H94A H 0.7137 0.3732 0.2091 0.265 Uiso 0.5 1 calc R U P H 1
C95 C 0.789(3) 0.3811(9) 0.296(4) 0.221(13) Uiso 0.5 1 d G . P H 1
H95A H 0.7762 0.4051 0.3074 0.265 Uiso 0.5 1 calc R U P H 1
C96 C 0.844(3) 0.3650(17) 0.338(3) 0.221(13) Uiso 0.5 1 d G . P H 1
H96A H 0.8693 0.3779 0.3777 0.265 Uiso 0.5 1 calc R U P H 1
C97 C 0.862(3) 0.3299(17) 0.321(4) 0.221(13) Uiso 0.5 1 d G . P H 1
H97A H 0.9000 0.3189 0.3496 0.265 Uiso 0.5 1 calc R U P H 1
C92' C 0.854(4) 0.3104(8) 0.263(4) 0.221(13) Uiso 0.5 1 d DG . P H 2
C93' C 0.808(3) 0.3374(18) 0.237(3) 0.221(13) Uiso 0.5 1 d G . P H 2
H93B H 0.7715 0.3319 0.1994 0.265 Uiso 0.5 1 calc R U P H 2
C94' C 0.816(3) 0.3724(15) 0.266(4) 0.221(13) Uiso 0.5 1 d G . P H 2
H94B H 0.7849 0.3909 0.2489 0.265 Uiso 0.5 1 calc R U P H 2
C95' C 0.870(4) 0.3803(11) 0.321(3) 0.221(13) Uiso 0.5 1 d G . P H 2
H95B H 0.8750 0.4043 0.3414 0.265 Uiso 0.5 1 calc R U P H 2
C96' C 0.915(3) 0.353(2) 0.347(3) 0.221(13) Uiso 0.5 1 d G . P H 2
H96B H 0.9518 0.3588 0.3845 0.265 Uiso 0.5 1 calc R U P H 2
C97' C 0.907(3) 0.3183(14) 0.318(4) 0.221(13) Uiso 0.5 1 d G . P H 2
H97B H 0.9384 0.2998 0.3351 0.265 Uiso 0.5 1 calc R U P H 2
C101 C 0.9297(10) 0.1676(5) 0.1209(12) 0.078(4) Uani 1 1 d . U . . .
C102 C 0.9395(7) 0.2022(3) 0.0807(9) 0.084(5) Uani 1 1 d G U . . .
C103 C 0.9550(8) 0.2014(4) 0.0116(9) 0.111(7) Uani 1 1 d G U . . .
H10D H 0.9594 0.1786 -0.0114 0.134 Uiso 1 1 calc R U . . .
C104 C 0.9642(9) 0.2338(5) -0.0239(8) 0.158(12) Uani 1 1 d G U . . .
H10E H 0.9748 0.2332 -0.0711 0.189 Uiso 1 1 calc R U . . .
C105 C 0.9577(9) 0.2671(4) 0.0098(10) 0.139(9) Uani 1 1 d G U . . .
H10F H 0.9640 0.2893 -0.0145 0.167 Uiso 1 1 calc R U . . .
C106 C 0.9422(8) 0.2680(3) 0.0789(10) 0.118(8) Uani 1 1 d G U . . .
H10G H 0.9378 0.2908 0.1019 0.142 Uiso 1 1 calc R U . . .
C107 C 0.9330(8) 0.2356(4) 0.1143(8) 0.106(7) Uani 1 1 d G U . . .
H10H H 0.9224 0.2362 0.1616 0.128 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O45 Sr1 O42 111.5(7) . .
O45 Sr1 O14 143.0(4) . .
O42 Sr1 O14 83.9(7) . .
O45 Sr1 O41 73.5(4) . .
O42 Sr1 O41 138.6(7) . .
O14 Sr1 O41 117.6(4) . .
O45 Sr1 O12 82.9(4) . .
O42 Sr1 O12 76.8(7) . .
O14 Sr1 O12 67.6(3) . .
O41 Sr1 O12 142.7(4) . .
O45 Sr1 O40 122.7(4) . .
O42 Sr1 O40 108.7(7) . .
O14 Sr1 O40 79.4(4) . .
O41 Sr1 O40 49.4(4) . .
O12 Sr1 O40 146.0(4) . .
O45 Sr1 O43 95.5(6) . .
O42 Sr1 O43 46.6(8) . .
O14 Sr1 O43 117.7(5) . .
O41 Sr1 O43 92.7(5) . .
O12 Sr1 O43 118.4(5) . .
O40 Sr1 O43 83.9(5) . .
O45 Sr1 O15 87.6(4) . .
O42 Sr1 O15 131.5(7) . .
O14 Sr1 O15 59.1(3) . .
O41 Sr1 O15 88.8(4) . .
O12 Sr1 O15 61.3(3) . .
O40 Sr1 O15 95.0(4) . .
O43 Sr1 O15 176.9(5) . .
O45 Sr1 C91 109.1(6) . .
O42 Sr1 C91 23.5(4) . .
O14 Sr1 C91 97.9(5) . .
O41 Sr1 C91 115.1(5) . .
O12 Sr1 C91 99.6(5) . .
O40 Sr1 C91 92.8(6) . .
O43 Sr1 C91 23.9(4) . .
O15 Sr1 C91 153.6(5) . .
O45 Sr1 C81 97.4(5) . .
O42 Sr1 C81 124.2(7) . .
O14 Sr1 C81 101.0(4) . .
O41 Sr1 C81 24.4(4) . .
O12 Sr1 C81 156.1(4) . .
O40 Sr1 C81 25.3(4) . .
O43 Sr1 C81 85.4(6) . .
O15 Sr1 C81 94.9(4) . .
C91 Sr1 C81 102.8(6) . .
O45 Sr1 Mn4 108.1(3) . .
O42 Sr1 Mn4 96.3(7) . .
O14 Sr1 Mn4 35.0(2) . .
O41 Sr1 Mn4 121.9(3) . .
O12 Sr1 Mn4 40.3(2) . .
O40 Sr1 Mn4 106.1(3) . .
O43 Sr1 Mn4 142.1(5) . .
O15 Sr1 Mn4 35.5(2) . .
C91 Sr1 Mn4 118.1(4) . .
C81 Sr1 Mn4 119.2(3) . .
O45 Sr1 Sr2 39.0(3) . .
O42 Sr1 Sr2 143.8(6) . .
O14 Sr1 Sr2 132.0(2) . .
O41 Sr1 Sr2 37.1(3) . .
O12 Sr1 Sr2 109.7(2) . .
O40 Sr1 Sr2 85.9(2) . .
O43 Sr1 Sr2 105.6(5) . .
O15 Sr1 Sr2 77.2(2) . .
C91 Sr1 Sr2 128.5(4) . .
C81 Sr1 Sr2 61.4(3) . .
Mn4 Sr1 Sr2 111.48(6) . .
O41 Sr2 O21 90.3(4) . .
O41 Sr2 O38 81.4(5) . .
O21 Sr2 O38 118.4(5) . .
O41 Sr2 O39 124.9(5) . .
O21 Sr2 O39 86.6(5) . .
O38 Sr2 O39 53.3(6) . .
O41 Sr2 O19 142.9(4) . .
O21 Sr2 O19 69.6(3) . .
O38 Sr2 O19 135.4(5) . .
O39 Sr2 O19 85.9(5) . .
O41 Sr2 O45 72.6(4) . .
O21 Sr2 O45 144.9(4) . .
O38 Sr2 O45 89.8(5) . .
O39 Sr2 O45 128.4(5) . .
O19 Sr2 O45 106.0(4) . .
O41 Sr2 O16 83.9(4) . .
O21 Sr2 O16 61.2(3) . .
O38 Sr2 O16 165.3(5) . .
O39 Sr2 O16 138.1(4) . .
O19 Sr2 O16 59.2(3) . .
O45 Sr2 O16 86.1(4) . .
O41 Sr2 O44 118.9(4) . .
O21 Sr2 O44 146.0(4) . .
O38 Sr2 O44 85.1(6) . .
O39 Sr2 O44 89.6(5) . .
O19 Sr2 O44 76.5(4) . .
O45 Sr2 O44 47.9(4) . .
O16 Sr2 O44 102.4(4) . .
O41 Sr2 C71 104.3(5) . .
O21 Sr2 C71 104.3(6) . .
O38 Sr2 C71 26.7(3) . .
O39 Sr2 C71 26.7(3) . .
O19 Sr2 C71 110.6(4) . .
O45 Sr2 C71 109.5(5) . .
O16 Sr2 C71 163.8(4) . .
O44 Sr2 C71 86.0(7) . .
O41 Sr2 C101 94.3(5) . .
O21 Sr2 C101 158.7(5) . .
O38 Sr2 C101 82.9(6) . .
O39 Sr2 C101 107.5(6) . .
O19 Sr2 C101 95.0(5) . .
O45 Sr2 C101 23.9(4) . .
O16 Sr2 C101 98.6(5) . .
O44 Sr2 C101 24.7(4) . .
C71 Sr2 C101 94.7(7) . .
O41 Sr2 Mn5 110.2(3) . .
O21 Sr2 Mn5 40.4(2) . .
O38 Sr2 Mn5 152.8(5) . .
O39 Sr2 Mn5 102.0(4) . .
O19 Sr2 Mn5 35.9(2) . .
O45 Sr2 Mn5 116.9(3) . .
O16 Sr2 Mn5 36.1(2) . .
O44 Sr2 Mn5 108.4(3) . .
C71 Sr2 Mn5 128.2(3) . .
C101 Sr2 Mn5 119.2(4) . .
O41 Sr2 Sr1 38.7(3) . .
O21 Sr2 Sr1 115.0(2) . .
O38 Sr2 Sr1 95.0(4) . .
O39 Sr2 Sr1 148.2(4) . .
O19 Sr2 Sr1 122.5(3) . .
O45 Sr2 Sr1 36.4(3) . .
O16 Sr2 Sr1 73.5(2) . .
O44 Sr2 Sr1 84.3(3) . .
C71 Sr2 Sr1 121.5(3) . .
C101 Sr2 Sr1 60.2(4) . .
Mn5 Sr2 Sr1 109.51(7) . .
O1 Mn1 O26 174.9(5) . 3_655
O1 Mn1 O7 89.9(5) . .
O26 Mn1 O7 89.9(5) 3_655 .
O1 Mn1 O9 85.3(4) . .
O26 Mn1 O9 94.2(4) 3_655 .
O7 Mn1 O9 171.3(5) . .
O1 Mn1 O5 91.4(4) . .
O26 Mn1 O5 93.7(5) 3_655 .
O7 Mn1 O5 95.5(5) . .
O9 Mn1 O5 92.0(4) . .
O1 Mn1 Mn2 35.9(3) . .
O26 Mn1 Mn2 144.2(3) 3_655 .
O7 Mn1 Mn2 125.7(4) . .
O9 Mn1 Mn2 50.2(3) . .
O5 Mn1 Mn2 86.1(3) . .
O1 Mn1 Mn3 32.9(3) . .
O26 Mn1 Mn3 142.1(4) 3_655 .
O7 Mn1 Mn3 83.2(4) . .
O9 Mn1 Mn3 88.9(3) . .
O5 Mn1 Mn3 123.9(3) . .
Mn2 Mn1 Mn3 53.51(7) . .
O2 Mn2 O6 174.5(4) . .
O2 Mn2 O11 94.0(4) . .
O6 Mn2 O11 90.1(5) . .
O2 Mn2 O1 81.5(4) . .
O6 Mn2 O1 94.0(4) . .
O11 Mn2 O1 171.9(5) . .
O2 Mn2 O29 93.6(4) . .
O6 Mn2 O29 89.6(5) . .
O11 Mn2 O29 94.8(5) . .
O1 Mn2 O29 92.2(4) . .
O2 Mn2 O9 90.2(4) . .
O6 Mn2 O9 85.6(4) . .
O11 Mn2 O9 98.8(5) . .
O1 Mn2 O9 74.6(4) . .
O29 Mn2 O9 165.6(4) . .
O2 Mn2 Mn3 42.3(3) . .
O6 Mn2 Mn3 134.1(3) . .
O11 Mn2 Mn3 135.6(4) . .
O1 Mn2 Mn3 41.5(3) . .
O29 Mn2 Mn3 83.1(3) . .
O9 Mn2 Mn3 90.5(3) . .
O2 Mn2 Mn1 89.6(3) . .
O6 Mn2 Mn1 84.9(3) . .
O11 Mn2 Mn1 139.0(4) . .
O1 Mn2 Mn1 34.9(3) . .
O29 Mn2 Mn1 125.8(3) . .
O9 Mn2 Mn1 40.3(3) . .
Mn3 Mn2 Mn1 64.22(8) . .
O1 Mn3 O2 82.5(4) . .
O1 Mn3 O13 175.0(5) . .
O2 Mn3 O13 98.0(4) . .
O1 Mn3 O8 89.9(5) . .
O2 Mn3 O8 172.3(5) . .
O13 Mn3 O8 89.5(5) . .
O1 Mn3 O30 91.4(4) . .
O2 Mn3 O30 90.4(4) . .
O13 Mn3 O30 93.5(4) . .
O8 Mn3 O30 90.5(4) . .
O1 Mn3 O31 86.1(4) . .
O2 Mn3 O31 89.1(4) . .
O13 Mn3 O31 89.0(4) . .
O8 Mn3 O31 89.6(4) . .
O30 Mn3 O31 177.5(4) . .
O1 Mn3 Mn2 42.8(3) . .
O2 Mn3 Mn2 42.0(3) . .
O13 Mn3 Mn2 138.8(3) . .
O8 Mn3 Mn2 130.8(4) . .
O30 Mn3 Mn2 80.3(3) . .
O31 Mn3 Mn2 97.8(3) . .
O1 Mn3 Mn1 32.9(3) . .
O2 Mn3 Mn1 87.8(3) . .
O13 Mn3 Mn1 142.1(3) . .
O8 Mn3 Mn1 85.3(3) . .
O30 Mn3 Mn1 124.0(3) . .
O31 Mn3 Mn1 53.5(3) . .
Mn2 Mn3 Mn1 62.27(8) . .
O2 Mn4 O10 96.9(5) . .
O2 Mn4 O14 90.9(4) . .
O10 Mn4 O14 172.1(5) . .
O2 Mn4 O15 171.1(5) . .
O10 Mn4 O15 89.4(5) . .
O14 Mn4 O15 83.0(4) . .
O2 Mn4 O12 91.7(4) . .
O10 Mn4 O12 94.4(5) . .
O14 Mn4 O12 86.8(4) . .
O15 Mn4 O12 81.6(4) . .
O2 Mn4 O32 96.6(4) . .
O10 Mn4 O32 88.3(5) . .
O14 Mn4 O32 89.5(5) . .
O15 Mn4 O32 89.8(4) . .
O12 Mn4 O32 170.9(4) . .
O2 Mn4 Sr1 117.4(3) . .
O10 Mn4 Sr1 128.2(4) . .
O14 Mn4 Sr1 47.8(3) . .
O15 Mn4 Sr1 53.8(3) . .
O12 Mn4 Sr1 50.3(3) . .
O32 Mn4 Sr1 121.8(3) . .
O3 Mn5 O17 97.2(5) . .
O3 Mn5 O19 91.0(4) . .
O17 Mn5 O19 171.7(5) . .
O3 Mn5 O16 169.4(5) . .
O17 Mn5 O16 89.7(5) . .
O19 Mn5 O16 82.4(5) . .
O3 Mn5 O21 91.5(4) . .
O17 Mn5 O21 92.9(5) . .
O19 Mn5 O21 88.3(5) . .
O16 Mn5 O21 80.1(4) . .
O3 Mn5 O33 95.8(5) . .
O17 Mn5 O33 88.4(6) . .
O19 Mn5 O33 89.3(5) . .
O16 Mn5 O33 92.4(5) . .
O21 Mn5 O33 172.4(4) . .
O3 Mn5 Sr2 115.4(3) . .
O17 Mn5 Sr2 127.3(4) . .
O19 Mn5 Sr2 49.0(3) . .
O16 Mn5 Sr2 54.1(3) . .
O21 Mn5 Sr2 48.9(3) . .
O33 Mn5 Sr2 125.1(4) . .
O4 Mn6 O20 176.8(5) . .
O4 Mn6 O3 81.9(4) . .
O20 Mn6 O3 98.0(4) . .
O4 Mn6 O23 92.3(5) . .
O20 Mn6 O23 87.5(5) . .
O3 Mn6 O23 173.0(5) . .
O4 Mn6 O37 92.7(5) . .
O20 Mn6 O37 90.5(5) . .
O3 Mn6 O37 90.3(4) . .
O23 Mn6 O37 94.0(5) . .
O4 Mn6 O34 84.8(5) . .
O20 Mn6 O34 92.0(5) . .
O3 Mn6 O34 86.9(5) . .
O23 Mn6 O34 88.6(5) . .
O37 Mn6 O34 176.4(5) . .
O4 Mn6 Mn7 41.9(3) . .
O20 Mn6 Mn7 138.8(3) . .
O3 Mn6 Mn7 42.2(3) . .
O23 Mn6 Mn7 133.1(4) . .
O37 Mn6 Mn7 81.6(3) . .
O34 Mn6 Mn7 94.9(4) . .
O4 Mn6 Mn8 34.2(3) . .
O20 Mn6 Mn8 142.6(4) . .
O3 Mn6 Mn8 87.1(3) . .
O23 Mn6 Mn8 85.9(3) . .
O37 Mn6 Mn8 126.6(3) . .
O34 Mn6 Mn8 51.1(4) . .
Mn7 Mn6 Mn8 61.83(9) . .
O4 Mn7 O3 82.7(5) . .
O4 Mn7 O22 170.7(5) . .
O3 Mn7 O22 95.4(5) . .
O4 Mn7 O27 94.0(5) . .
O3 Mn7 O27 176.4(5) . .
O22 Mn7 O27 87.7(6) . .
O4 Mn7 O36 94.8(5) . .
O3 Mn7 O36 90.9(5) . .
O22 Mn7 O36 94.3(5) . .
O27 Mn7 O36 90.8(6) . .
O4 Mn7 O18 75.5(4) . .
O3 Mn7 O18 89.7(4) . .
O22 Mn7 O18 95.5(5) . .
O27 Mn7 O18 88.1(5) . .
O36 Mn7 O18 170.1(4) . .
O4 Mn7 Mn6 42.1(3) . .
O3 Mn7 Mn6 42.8(3) . .
O22 Mn7 Mn6 137.8(4) . .
O27 Mn7 Mn6 134.4(4) . .
O36 Mn7 Mn6 83.3(4) . .
O18 Mn7 Mn6 90.4(3) . .
O4 Mn7 Mn8 36.0(3) . .
O3 Mn7 Mn8 89.5(3) . .
O22 Mn7 Mn8 135.2(4) . .
O27 Mn7 Mn8 87.0(4) . .
O36 Mn7 Mn8 130.2(3) . .
O18 Mn7 Mn8 40.0(3) . .
Mn6 Mn7 Mn8 64.32(9) . .
O25 Mn8 O4 176.4(5) . .
O25 Mn8 O24 89.7(5) . .
O4 Mn8 O24 91.8(5) . .
O25 Mn8 O18 93.5(5) . .
O4 Mn8 O18 84.5(5) . .
O24 Mn8 O18 170.2(5) . .
O25 Mn8 O28 93.4(5) . .
O4 Mn8 O28 89.5(5) . .
O24 Mn8 O28 100.0(6) . .
O18 Mn8 O28 89.1(5) . .
O25 Mn8 O34 96.7(5) . .
O4 Mn8 O34 80.3(5) . .
O24 Mn8 O34 84.4(5) . .
O18 Mn8 O34 86.1(5) . .
O28 Mn8 O34 169.0(5) . .
O25 Mn8 Mn7 142.6(4) . .
O4 Mn8 Mn7 35.8(3) . .
O24 Mn8 Mn7 127.6(4) . .
O18 Mn8 Mn7 49.2(3) . .
O28 Mn8 Mn7 83.9(4) . .
O34 Mn8 Mn7 85.5(3) . .
O25 Mn8 Mn6 143.1(4) . .
O4 Mn8 Mn6 34.1(3) . .
O24 Mn8 Mn6 83.4(4) . .
O18 Mn8 Mn6 88.5(3) . .
O28 Mn8 Mn6 123.5(4) . .
O34 Mn8 Mn6 46.6(3) . .
Mn7 Mn8 Mn6 53.85(8) . .
O5 As1 O6 114.3(5) . .
O5 As1 C1 105.6(7) . .
O6 As1 C1 108.2(7) . .
O5 As1 C2 106.8(6) . .
O6 As1 C2 106.4(7) . .
C1 As1 C2 115.8(8) . .
O8 As2 O7 110.6(5) . .
O8 As2 C3 106.8(8) . .
O7 As2 C3 105.3(8) . .
O8 As2 C4 111.4(8) . .
O7 As2 C4 112.5(8) . .
C3 As2 C4 109.9(10) . .
O9 As3 O10 113.2(5) . .
O9 As3 C6 107.1(8) . .
O10 As3 C6 104.9(8) . .
O9 As3 C5 109.1(7) . .
O10 As3 C5 112.6(7) . .
C6 As3 C5 109.8(10) . .
O12 As4 C7 111(2) . .
O12 As4 O11 105.0(6) . .
C7 As4 O11 102(2) . .
O12 As4 C8 115(2) . .
C7 As4 C8 106(3) . .
O11 As4 C8 118(2) . .
O11 As4' O12 116.1(7) . .
O11 As4' C7' 111.4(12) . .
O12 As4' C7' 111.9(11) . .
O11 As4' C8' 103.4(11) . .
O12 As4' C8' 105.9(11) . .
C7' As4' C8' 107.3(14) . .
O13 As5 O14 110.7(5) . .
O13 As5 C10 106.8(6) . .
O14 As5 C10 108.6(6) . .
O13 As5 C9 109.6(7) . .
O14 As5 C9 107.5(6) . .
C10 As5 C9 113.7(8) . .
O15 As6 O16 103.8(5) . .
O15 As6 C11 111.1(7) . .
O16 As6 C11 108.2(7) . .
O15 As6 C12 108.4(7) . .
O16 As6 C12 109.5(7) . .
C11 As6 C12 115.3(10) . .
O17 As7 O18 111.2(6) . .
O17 As7 C14 108.1(9) . .
O18 As7 C14 105.9(9) . .
O17 As7 C13 112.5(8) . .
O18 As7 C13 111.1(8) . .
C14 As7 C13 107.8(12) . .
O20 As8 O19 112.1(5) . .
O20 As8 C15 105.4(7) . .
O19 As8 C15 109.5(7) . .
O20 As8 C16 110.9(7) . .
O19 As8 C16 108.5(7) . .
C15 As8 C16 110.4(8) . .
O21 As9 O22 113.5(6) . .
O21 As9 C17 108.7(8) . .
O22 As9 C17 111.3(8) . .
O21 As9 C18 110.9(8) . .
O22 As9 C18 102.8(8) . .
C17 As9 C18 109.6(10) . .
O24 As10 C19 121(2) . .
O24 As10 O23 107.8(6) . .
C19 As10 O23 112(2) . .
O24 As10 C20 101.5(13) . .
C19 As10 C20 111(2) . .
O23 As10 C20 102.2(13) . .
O23 As11 O24 111.9(6) . .
O23 As11 C20' 107.0(16) . .
O24 As11 C20' 104.6(16) . .
O23 As11 C19' 105(2) . .
O24 As11 C19' 108(2) . .
C20' As11 C19' 120(3) . .
O26 As12 O25 101.8(5) . .
O26 As12 C22 114.2(13) . .
O25 As12 C22 110.0(13) . .
O26 As12 C21 108.0(9) . .
O25 As12 C21 112.9(9) . .
C22 As12 C21 109.7(14) . .
O26 As13 O25 104.7(8) . .
O26 As13 C22' 110.1(18) . .
O25 As13 C22' 112.8(18) . .
O26 As13 C21' 110.8(12) . .
O25 As13 C21' 105.3(12) . .
C22' As13 C21' 113(2) . .
O28 As14 O27 106.3(9) . .
O28 As14 C23 108(2) . .
O27 As14 C23 101(2) . .
O28 As14 C24 111(3) . .
O27 As14 C24 114(3) . .
C23 As14 C24 116(4) . .
O27 As15 O28 113.1(8) . .
O27 As15 C24' 105.3(18) . .
O28 As15 C24' 108.6(18) . .
O27 As15 C23' 105(2) . .
O28 As15 C23' 119(2) . .
C24' As15 C23' 104(3) . .
Mn3 O1 Mn1 114.2(5) . .
Mn3 O1 Mn2 95.6(5) . .
Mn1 O1 Mn2 109.2(5) . .
Mn4 O2 Mn2 131.4(5) . .
Mn4 O2 Mn3 126.2(5) . .
Mn2 O2 Mn3 95.7(5) . .
Mn5 O3 Mn7 131.1(5) . .
Mn5 O3 Mn6 126.9(6) . .
Mn7 O3 Mn6 95.1(4) . .
Mn7 O4 Mn6 96.0(5) . .
Mn7 O4 Mn8 108.2(5) . .
Mn6 O4 Mn8 111.6(6) . .
As1 O5 Mn1 120.6(6) . .
As1 O6 Mn2 129.9(6) . .
As2 O7 Mn1 117.9(6) . .
As2 O8 Mn3 118.9(6) . .
As3 O9 Mn1 135.4(6) . .
As3 O9 Mn2 117.2(6) . .
Mn1 O9 Mn2 89.5(4) . .
As3 O10 Mn4 134.8(7) . .
As4' O11 Mn2 135.0(7) . .
As4 O11 Mn2 120.4(6) . .
As4' O12 Mn4 119.1(6) . .
As4 O12 Mn4 121.9(6) . .
As4' O12 Sr1 149.9(6) . .
As4 O12 Sr1 134.0(6) . .
Mn4 O12 Sr1 89.4(4) . .
As5 O13 Mn3 128.3(6) . .
As5 O14 Mn4 127.9(6) . .
As5 O14 Sr1 134.8(6) . .
Mn4 O14 Sr1 97.2(4) . .
As6 O15 Mn4 125.3(6) . .
As6 O15 Sr1 129.1(5) . .
Mn4 O15 Sr1 90.7(4) . .
As6 O16 Mn5 128.6(6) . .
As6 O16 Sr2 130.4(6) . .
Mn5 O16 Sr2 89.8(4) . .
As7 O17 Mn5 136.2(7) . .
As7 O18 Mn8 137.4(7) . .
As7 O18 Mn7 117.8(6) . .
Mn8 O18 Mn7 90.8(4) . .
As8 O19 Mn5 127.6(6) . .
As8 O19 Sr2 135.9(6) . .
Mn5 O19 Sr2 95.2(4) . .
As8 O20 Mn6 127.7(7) . .
As9 O21 Mn5 121.5(5) . .
As9 O21 Sr2 144.2(6) . .
Mn5 O21 Sr2 90.8(4) . .
As9 O22 Mn7 129.1(7) . .
As11 O23 Mn6 126.5(7) . .
As10 O23 Mn6 116.4(7) . .
As10 O24 Mn8 118.2(7) . .
As11 O24 Mn8 128.7(7) . .
As13 O25 Mn8 126.4(8) . .
As12 O25 Mn8 121.6(6) . .
As13 O26 Mn1 126.1(7) . 3_655
As12 O26 Mn1 121.6(6) . 3_655
As15 O27 Mn7 130.0(9) . .
As14 O27 Mn7 119.1(9) . .
As15 O28 Mn8 125.8(7) . .
As14 O28 Mn8 119.6(8) . .
C31 O29 Mn2 124.(1) . .
C31 O30 Mn3 127.6(11) . .
C41 O31 Mn3 126.8(11) . .
C41 O32 Mn4 128.2(10) . .
C51 O33 Mn5 127.9(10) . .
C51 O34 Mn6 130.3(11) . .
C51 O34 Mn8 139.1(11) . .
Mn6 O34 Mn8 82.3(5) . .
C61 O36 Mn7 124.6(13) . .
C61 O37 Mn6 123.3(12) . .
C71 O38 Sr2 91.0(14) . .
C71 O39 Sr2 90.9(14) . .
C81 O40 Sr1 91.4(10) . .
C81 O41 Sr2 159.4(12) . .
C81 O41 Sr1 95.8(10) . .
Sr2 O41 Sr1 104.2(5) . .
C91 O42 Sr1 99.1(17) . .
C91 O43 Sr1 90.1(14) . .
C101 O44 Sr2 88.2(12) . .
C101 O45 Sr1 157.4(12) . .
C101 O45 Sr2 96.3(12) . .
Sr1 O45 Sr2 104.7(4) . .
As1 C1 H1A 109.5 . .
As1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
As1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
As1 C2 H2A 109.5 . .
As1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
As1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
As2 C3 H3A 109.5 . .
As2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
As2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
As2 C4 H4A 109.5 . .
As2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
As2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
As3 C5 H5A 109.5 . .
As3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
As3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
As3 C6 H6A 109.5 . .
As3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
As3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
As4 C7 H7A 109.5 . .
As4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
As4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
As4 C8 H8A 109.5 . .
As4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
As4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
As4' C7' H7'A 109.5 . .
As4' C7' H7'B 109.5 . .
H7'A C7' H7'B 109.5 . .
As4' C7' H7'C 109.5 . .
H7'A C7' H7'C 109.5 . .
H7'B C7' H7'C 109.5 . .
As4' C8' H8'A 109.5 . .
As4' C8' H8'B 109.5 . .
H8'A C8' H8'B 109.5 . .
As4' C8' H8'C 109.5 . .
H8'A C8' H8'C 109.5 . .
H8'B C8' H8'C 109.5 . .
As5 C9 H9A 109.5 . .
As5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
As5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
As5 C10 H10A 109.5 . .
As5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
As5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
As6 C11 H11A 109.5 . .
As6 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
As6 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
As6 C12 H12A 109.5 . .
As6 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
As6 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
As7 C13 H13A 109.5 . .
As7 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
As7 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
As7 C14 H14A 109.5 . .
As7 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
As7 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
As8 C15 H15A 109.5 . .
As8 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
As8 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
As8 C16 H16A 109.5 . .
As8 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
As8 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
As9 C17 H17A 109.5 . .
As9 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
As9 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
As9 C18 H18A 109.5 . .
As9 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
As9 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
As10 C19 H19A 109.5 . .
As10 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
As10 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
As10 C20 H20A 109.5 . .
As10 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
As10 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
As11 C19' H19D 109.5 . .
As11 C19' H19E 109.5 . .
H19D C19' H19E 109.5 . .
As11 C19' H19F 109.5 . .
H19D C19' H19F 109.5 . .
H19E C19' H19F 109.5 . .
As11 C20' H20D 109.5 . .
As11 C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
As11 C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
As12 C21 H21A 109.5 . .
As12 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
As12 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
As12 C22 H22A 109.5 . .
As12 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
As12 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
As13 C21' H21D 109.5 . .
As13 C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
As13 C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
As13 C22' H22D 109.5 . .
As13 C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
As13 C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
As14 C23 H23A 109.5 . .
As14 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
As14 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
As14 C24 H24A 109.5 . .
As14 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
As14 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
As15 C23' H23D 109.5 . .
As15 C23' H23E 109.5 . .
H23D C23' H23E 109.5 . .
As15 C23' H23F 109.5 . .
H23D C23' H23F 109.5 . .
H23E C23' H23F 109.5 . .
As15 C24' H24D 109.5 . .
As15 C24' H24E 109.5 . .
H24D C24' H24E 109.5 . .
As15 C24' H24F 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
O30 C31 O29 124.8(16) . .
O30 C31 C32' 121.0(18) . .
O29 C31 C32' 111.6(17) . .
O30 C31 C32 116.0(18) . .
O29 C31 C32 117.5(17) . .
C33 C32 C37 120.0 . .
C33 C32 C31 119.4(19) . .
C37 C32 C31 119.2(19) . .
C32 C33 C34 120.0 . .
C32 C33 H33A 120.0 . .
C34 C33 H33A 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34A 120.0 . .
C33 C34 H34A 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35A 120.0 . .
C34 C35 H35A 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 H36A 120.0 . .
C37 C36 H36A 120.0 . .
C36 C37 C32 120.0 . .
C36 C37 H37A 120.0 . .
C32 C37 H37A 120.0 . .
C33' C32' C37' 120.0 . .
C33' C32' C31 124(2) . .
C37' C32' C31 116(2) . .
C32' C33' C34' 120.0 . .
C32' C33' H33B 120.0 . .
C34' C33' H33B 120.0 . .
C35' C34' C33' 120.0 . .
C35' C34' H34B 120.0 . .
C33' C34' H34B 120.0 . .
C34' C35' C36' 120.0 . .
C34' C35' H35B 120.0 . .
C36' C35' H35B 120.0 . .
C35' C36' C37' 120.0 . .
C35' C36' H36B 120.0 . .
C37' C36' H36B 120.0 . .
C36' C37' C32' 120.0 . .
C36' C37' H37B 120.0 . .
C32' C37' H37B 120.0 . .
O31 C41 O32 117.8(13) . .
O31 C41 C42 116.2(14) . .
O32 C41 C42 109.3(14) . .
C43 C42 C47 120.0 . .
C43 C42 C41 120.8(12) . .
C47 C42 C41 118.1(12) . .
C44 C43 C42 120.0 . .
C44 C43 H43A 120.0 . .
C42 C43 H43A 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44A 120.0 . .
C43 C44 H44A 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 H45A 120.0 . .
C46 C45 H45A 120.0 . .
C47 C46 C45 120.0 . .
C47 C46 H46A 120.0 . .
C45 C46 H46A 120.0 . .
C46 C47 C42 120.0 . .
C46 C47 H47A 120.0 . .
C42 C47 H47A 120.0 . .
O34 C51 O33 112.0(14) . .
O34 C51 C52' 130(3) . .
O33 C51 C52' 113(3) . .
O34 C51 C52 116.4(14) . .
O33 C51 C52 102.5(12) . .
C53 C52 C57 120.0 . .
C53 C52 C51 117.8(15) . .
C57 C52 C51 110.4(15) . .
C52 C53 C54 120.0 . .
C52 C53 H53A 120.0 . .
C54 C53 H53A 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 H54A 120.0 . .
C53 C54 H54A 120.0 . .
C54 C55 C56 120.0 . .
C54 C55 H55A 120.0 . .
C56 C55 H55A 120.0 . .
C57 C56 C55 120.0 . .
C57 C56 H56A 120.0 . .
C55 C56 H56A 120.0 . .
C56 C57 C52 120.0 . .
C56 C57 H57A 120.0 . .
C52 C57 H57A 120.0 . .
C53' C52' C57' 120.0 . .
C53' C52' C51 125(5) . .
C57' C52' C51 112(5) . .
C52' C53' C54' 120.0 . .
C52' C53' H53B 120.0 . .
C54' C53' H53B 120.0 . .
C55' C54' C53' 120.0 . .
C55' C54' H54B 120.0 . .
C53' C54' H54B 120.0 . .
C56' C55' C54' 120.0 . .
C56' C55' H55B 120.0 . .
C54' C55' H55B 120.0 . .
C55' C56' C57' 120.0 . .
C55' C56' H56B 120.0 . .
C57' C56' H56B 120.0 . .
C56' C57' C52' 120.0 . .
C56' C57' H57B 120.0 . .
C52' C57' H57B 120.0 . .
O36 C61 O37 126.6(19) . .
O36 C61 C62 118.9(19) . .
O37 C61 C62 114.4(18) . .
C63 C62 C67 120.0 . .
C63 C62 C61 118.9(15) . .
C67 C62 C61 121.0(15) . .
C62 C63 C64 120.0 . .
C62 C63 H63A 120.0 . .
C64 C63 H63A 120.0 . .
C65 C64 C63 120.0 . .
C65 C64 H64A 120.0 . .
C63 C64 H64A 120.0 . .
C66 C65 C64 120.0 . .
C66 C65 H65A 120.0 . .
C64 C65 H65A 120.0 . .
C67 C66 C65 120.0 . .
C67 C66 H66A 120.0 . .
C65 C66 H66A 120.0 . .
C66 C67 C62 120.0 . .
C66 C67 H67A 120.0 . .
C62 C67 H67A 120.0 . .
O39 C71 O38 125(2) . .
O39 C71 C72 108(3) . .
O38 C71 C72 128(3) . .
O39 C71 Sr2 62.4(13) . .
O38 C71 Sr2 62.3(13) . .
C72 C71 Sr2 170(2) . .
C73 C72 C77 120.0 . .
C73 C72 C71 114(4) . .
C77 C72 C71 126(4) . .
C72 C73 C74 120.0 . .
C72 C73 H73A 120.0 . .
C74 C73 H73A 120.0 . .
C75 C74 C73 120.0 . .
C75 C74 H74A 120.0 . .
C73 C74 H74A 120.0 . .
C74 C75 C76 120.0 . .
C74 C75 H75A 120.0 . .
C76 C75 H75A 120.0 . .
C75 C76 C77 120.0 . .
C75 C76 H76A 120.0 . .
C77 C76 H76A 120.0 . .
C76 C77 C72 120.0 . .
C76 C77 H77A 120.0 . .
C72 C77 H77A 120.0 . .
O41 C81 O40 121.9(17) . .
O41 C81 C82 119.0(15) . .
O40 C81 C82 119.0(15) . .
O41 C81 Sr1 59.8(9) . .
O40 C81 Sr1 63.4(9) . .
C82 C81 Sr1 170.3(11) . .
C83 C82 C87 120.0 . .
C83 C82 C81 120.1(11) . .
C87 C82 C81 119.9(11) . .
C84 C83 C82 120.0 . .
C84 C83 H83A 120.0 . .
C82 C83 H83A 120.0 . .
C83 C84 C85 120.0 . .
C83 C84 H84A 120.0 . .
C85 C84 H84A 120.0 . .
C84 C85 C86 120.0 . .
C84 C85 H85A 120.0 . .
C86 C85 H85A 120.0 . .
C87 C86 C85 120.0 . .
C87 C86 H86A 120.0 . .
C85 C86 H86A 120.0 . .
C86 C87 C82 120.0 . .
C86 C87 H87A 120.0 . .
C82 C87 H87A 120.0 . .
O42 C91 O43 120(2) . .
O42 C91 C92' 118(4) . .
O43 C91 C92' 115(4) . .
O42 C91 C92 105(4) . .
O43 C91 C92 134(4) . .
O42 C91 Sr1 57.4(15) . .
O43 C91 Sr1 66.0(13) . .
C92' C91 Sr1 172(3) . .
C92 C91 Sr1 159(3) . .
C93 C92 C97 120.0 . .
C93 C92 C91 119(6) . .
C97 C92 C91 119(6) . .
C92 C93 C94 120.0 . .
C92 C93 H93A 120.0 . .
C94 C93 H93A 120.0 . .
C95 C94 C93 120.0 . .
C95 C94 H94A 120.0 . .
C93 C94 H94A 120.0 . .
C94 C95 C96 120.0 . .
C94 C95 H95A 120.0 . .
C96 C95 H95A 120.0 . .
C97 C96 C95 120.0 . .
C97 C96 H96A 120.0 . .
C95 C96 H96A 120.0 . .
C96 C97 C92 120.0 . .
C96 C97 H97A 120.0 . .
C92 C97 H97A 120.0 . .
C93' C92' C97' 120.0 . .
C93' C92' C91 121(6) . .
C97' C92' C91 115(6) . .
C92' C93' C94' 120.0 . .
C92' C93' H93B 120.0 . .
C94' C93' H93B 120.0 . .
C95' C94' C93' 120.0 . .
C95' C94' H94B 120.0 . .
C93' C94' H94B 120.0 . .
C96' C95' C94' 120.0 . .
C96' C95' H95B 120.0 . .
C94' C95' H95B 120.0 . .
C95' C96' C97' 120.0 . .
C95' C96' H96B 120.0 . .
C97' C96' H96B 120.0 . .
C96' C97' C92' 120.0 . .
C96' C97' H97B 120.0 . .
C92' C97' H97B 120.0 . .
O45 C101 O44 123.7(18) . .
O45 C101 C102 117.3(16) . .
O44 C101 C102 118.7(17) . .
O45 C101 Sr2 59.8(10) . .
O44 C101 Sr2 67.1(11) . .
C102 C101 Sr2 166.4(14) . .
C103 C102 C107 120.0 . .
C103 C102 C101 121.4(13) . .
C107 C102 C101 118.6(13) . .
C104 C103 C102 120.0 . .
C104 C103 H10D 120.0 . .
C102 C103 H10D 120.0 . .
C103 C104 C105 120.0 . .
C103 C104 H10E 120.0 . .
C105 C104 H10E 120.0 . .
C106 C105 C104 120.0 . .
C106 C105 H10F 120.0 . .
C104 C105 H10F 120.0 . .
C105 C106 C107 120.0 . .
C105 C106 H10G 120.0 . .
C107 C106 H10G 120.0 . .
C106 C107 C102 120.0 . .
C106 C107 H10H 120.0 . .
C102 C107 H10H 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O45 2.463(12) .
Sr1 O42 2.50(2) .
Sr1 O14 2.522(11) .
Sr1 O41 2.593(12) .
Sr1 O12 2.598(11) .
Sr1 O40 2.669(12) .
Sr1 O43 2.682(19) .
Sr1 O15 2.726(11) .
Sr1 C91 2.94(2) .
Sr1 C81 2.985(19) .
Sr1 Mn4 3.377(3) .
Sr1 Sr2 4.017(2) .
Sr2 O41 2.498(12) .
Sr2 O21 2.538(11) .
Sr2 O38 2.550(17) .
Sr2 O39 2.552(15) .
Sr2 O19 2.552(11) .
Sr2 O45 2.610(12) .
Sr2 O16 2.728(11) .
Sr2 O44 2.767(14) .
Sr2 C71 2.88(3) .
Sr2 C101 3.00(2) .
Sr2 Mn5 3.370(3) .
Mn1 O1 1.884(10) .
Mn1 O26 1.894(11) 3_655
Mn1 O7 1.957(11) .
Mn1 O9 2.008(11) .
Mn1 O5 2.068(12) .
Mn1 Mn2 3.106(3) .
Mn1 Mn3 3.160(4) .
Mn2 O2 1.897(10) .
Mn2 O6 1.900(11) .
Mn2 O11 1.907(10) .
Mn2 O1 1.927(10) .
Mn2 O29 2.193(11) .
Mn2 O9 2.386(11) .
Mn2 Mn3 2.821(3) .
Mn3 O1 1.880(11) .
Mn3 O2 1.908(9) .
Mn3 O13 1.917(11) .
Mn3 O8 1.933(10) .
Mn3 O30 2.205(11) .
Mn3 O31 2.302(11) .
Mn4 O2 1.879(10) .
Mn4 O10 1.947(12) .
Mn4 O14 1.954(11) .
Mn4 O15 1.963(11) .
Mn4 O12 2.187(10) .
Mn4 O32 2.218(11) .
Mn5 O3 1.867(10) .
Mn5 O17 1.944(12) .
Mn5 O19 1.983(11) .
Mn5 O16 1.985(10) .
Mn5 O21 2.182(11) .
Mn5 O33 2.290(14) .
Mn6 O4 1.901(11) .
Mn6 O20 1.915(12) .
Mn6 O3 1.925(10) .
Mn6 O23 1.948(11) .
Mn6 O37 2.178(12) .
Mn6 O34 2.311(15) .
Mn6 Mn7 2.823(4) .
Mn6 Mn8 3.150(3) .
Mn7 O4 1.897(11) .
Mn7 O3 1.902(10) .
Mn7 O22 1.911(12) .
Mn7 O27 1.925(12) .
Mn7 O36 2.134(13) .
Mn7 O18 2.334(12) .
Mn7 Mn8 3.081(4) .
Mn8 O25 1.875(11) .
Mn8 O4 1.907(11) .
Mn8 O24 1.943(13) .
Mn8 O18 1.979(12) .
Mn8 O28 2.084(13) .
Mn8 O34 2.473(14) .
As1 O5 1.670(11) .
As1 O6 1.676(11) .
As1 C1 1.851(17) .
As1 C2 1.863(17) .
As2 O8 1.668(11) .
As2 O7 1.704(12) .
As2 C3 1.905(19) .
As2 C4 1.94(2) .
As3 O9 1.655(11) .
As3 O10 1.686(12) .
As3 C6 1.86(2) .
As3 C5 1.926(19) .
As4 O12 1.699(13) .
As4 C7 1.76(6) .
As4 O11 1.804(14) .
As4 C8 1.84(6) .
As4' O11 1.624(14) .
As4' O12 1.654(13) .
As4' C7' 1.88(3) .
As4' C8' 1.98(3) .
As5 O13 1.668(11) .
As5 O14 1.69(1) .
As5 C10 1.870(16) .
As5 C9 1.883(17) .
As6 O15 1.682(10) .
As6 O16 1.683(11) .
As6 C11 1.87(2) .
As6 C12 1.905(19) .
As7 O17 1.657(12) .
As7 O18 1.677(11) .
As7 C14 1.87(3) .
As7 C13 1.92(2) .
As8 O20 1.667(11) .
As8 O19 1.688(11) .
As8 C15 1.866(18) .
As8 C16 1.882(18) .
As9 O21 1.661(11) .
As9 O22 1.692(12) .
As9 C17 1.88(2) .
As9 C18 1.885(19) .
As10 O24 1.695(13) .
As10 C19 1.72(6) .
As10 O23 1.757(12) .
As10 C20 1.89(4) .
As11 O23 1.650(12) .
As11 O24 1.717(13) .
As11 C20' 1.89(4) .
As11 C19' 1.89(4) .
As12 O26 1.73(1) .
As12 O25 1.734(11) .
As12 C22 1.88(4) .
As12 C21 1.96(2) .
As13 O26 1.695(15) .
As13 O25 1.699(14) .
As13 C22' 1.86(5) .
As13 C21' 2.20(4) .
As14 O28 1.679(19) .
As14 O27 1.776(17) .
As14 C23 2.06(3) .
As14 C24 2.06(3) .
As15 O27 1.635(15) .
As15 O28 1.679(16) .
As15 C24' 2.06(3) .
As15 C23' 2.06(3) .
O26 Mn1 1.894(11) 3_655
O29 C31 1.248(19) .
O30 C31 1.216(18) .
O31 C41 1.270(18) .
O32 C41 1.393(19) .
O33 C51 1.357(12) .
O34 C51 1.345(12) .
O36 C61 1.24(2) .
O37 C61 1.29(2) .
O38 C71 1.294(16) .
O39 C71 1.293(16) .
O40 C81 1.276(19) .
O41 C81 1.240(19) .
O42 C91 1.187(18) .
O43 C91 1.191(17) .
O44 C101 1.26(2) .
O45 C101 1.23(2) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
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 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C7' H7'A 0.9800 .
C7' H7'B 0.9800 .
C7' H7'C 0.9800 .
C8' H8'A 0.9800 .
C8' H8'B 0.9800 .
C8' H8'C 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 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
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 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C19' H19D 0.9800 .
C19' H19E 0.9800 .
C19' H19F 0.9800 .
C20' H20D 0.9800 .
C20' H20E 0.9800 .
C20' H20F 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C21' H21D 0.9800 .
C21' H21E 0.9800 .
C21' H21F 0.9800 .
C22' H22D 0.9800 .
C22' H22E 0.9800 .
C22' H22F 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C23' H23D 0.9800 .
C23' H23E 0.9800 .
C23' H23F 0.9800 .
C24' H24D 0.9800 .
C24' H24E 0.9800 .
C24' H24F 0.9800 .
C31 C32' 1.48(3) .
C31 C32 1.55(3) .
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 C34 1.3900 .
C33 H33A 0.9500 .
C34 C35 1.3900 .
C34 H34A 0.9500 .
C35 C36 1.3900 .
C35 H35A 0.9500 .
C36 C37 1.3900 .
C36 H36A 0.9500 .
C37 H37A 0.9500 .
C32' C33' 1.3900 .
C32' C37' 1.3900 .
C33' C34' 1.3900 .
C33' H33B 0.9500 .
C34' C35' 1.3900 .
C34' H34B 0.9500 .
C35' C36' 1.3900 .
C35' H35B 0.9500 .
C36' C37' 1.3900 .
C36' H36B 0.9500 .
C37' H37B 0.9500 .
C41 C42 1.517(19) .
C42 C43 1.3900 .
C42 C47 1.3900 .
C43 C44 1.3900 .
C43 H43A 0.9500 .
C44 C45 1.3900 .
C44 H44A 0.9500 .
C45 C46 1.3900 .
C45 H45A 0.9500 .
C46 C47 1.3900 .
C46 H46A 0.9500 .
C47 H47A 0.9500 .
C51 C52' 1.489(5) .
C51 C52 1.492(5) .
C52 C53 1.3900 .
C52 C57 1.3900 .
C53 C54 1.3900 .
C53 H53A 0.9500 .
C54 C55 1.3900 .
C54 H54A 0.9500 .
C55 C56 1.3900 .
C55 H55A 0.9500 .
C56 C57 1.3900 .
C56 H56A 0.9500 .
C57 H57A 0.9500 .
C52' C53' 1.3900 .
C52' C57' 1.3900 .
C53' C54' 1.3900 .
C53' H53B 0.9500 .
C54' C55' 1.3900 .
C54' H54B 0.9500 .
C55' C56' 1.3900 .
C55' H55B 0.9500 .
C56' C57' 1.3900 .
C56' H56B 0.9500 .
C57' H57B 0.9500 .
C61 C62 1.54(2) .
C62 C63 1.3900 .
C62 C67 1.3900 .
C63 C64 1.3900 .
C63 H63A 0.9500 .
C64 C65 1.3900 .
C64 H64A 0.9500 .
C65 C66 1.3900 .
C65 H65A 0.9500 .
C66 C67 1.3900 .
C66 H66A 0.9500 .
C67 H67A 0.9500 .
C71 C72 1.48(3) .
C72 C73 1.3900 .
C72 C77 1.3900 .
C73 C74 1.3900 .
C73 H73A 0.9500 .
C74 C75 1.3900 .
C74 H74A 0.9500 .
C75 C76 1.3900 .
C75 H75A 0.9500 .
C76 C77 1.3900 .
C76 H76A 0.9500 .
C77 H77A 0.9500 .
C81 C82 1.50(2) .
C82 C83 1.3900 .
C82 C87 1.3900 .
C83 C84 1.3900 .
C83 H83A 0.9500 .
C84 C85 1.3900 .
C84 H84A 0.9500 .
C85 C86 1.3900 .
C85 H85A 0.9500 .
C86 C87 1.3900 .
C86 H86A 0.9500 .
C87 H87A 0.9500 .
C91 C92' 1.491(5) .
C91 C92 1.494(5) .
C92 C93 1.3900 .
C92 C97 1.3900 .
C93 C94 1.3900 .
C93 H93A 0.9500 .
C94 C95 1.3900 .
C94 H94A 0.9500 .
C95 C96 1.3900 .
C95 H95A 0.9500 .
C96 C97 1.3900 .
C96 H96A 0.9500 .
C97 H97A 0.9500 .
C92' C93' 1.3900 .
C92' C97' 1.3900 .
C93' C94' 1.3900 .
C93' H93B 0.9500 .
C94' C95' 1.3900 .
C94' H94B 0.9500 .
C95' C96' 1.3900 .
C95' H95B 0.9500 .
C96' C97' 1.3900 .
C96' H96B 0.9500 .
C97' H97B 0.9500 .
C101 C102 1.51(2) .
C102 C103 1.3900 .
C102 C107 1.3900 .
C103 C104 1.3900 .
C103 H10D 0.9500 .
C104 C105 1.3900 .
C104 H10E 0.9500 .
C105 C106 1.3900 .
C105 H10F 0.9500 .
C106 C107 1.3900 .
C106 H10G 0.9500 .
C107 H10H 0.9500 .
