#------------------------------------------------------------------------------
#$Date: 2017-09-29 15:50:09 +0300 (Fri, 29 Sep 2017) $
#$Revision: 201514 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/74/1547484.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_1547484
loop_
_publ_author_name
'Tsui, Emily Y.'
'Tran, Rosalie'
'Yano, Junko'
'Agapie, Theodor'
_publ_section_title
;
 Redox-inactive metals modulate the reduction potential in heterometallic
 manganese-oxido clusters
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              293
_journal_page_last               299
_journal_paper_doi               10.1038/NCHEM.1578
_journal_volume                  5
_journal_year                    2013
_chemical_formula_sum            'C75 H57 Cl2 F9 Mn3 N6 O20 S3 Sr'
_chemical_formula_weight         1952.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.055(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0744(8)
_cell_length_b                   26.0588(13)
_cell_length_c                   20.2364(11)
_cell_measurement_reflns_used    9677
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.23
_cell_volume                     8185.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            184497
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.9006
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3940
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         7.382
_refine_diff_density_min         -3.368
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.683
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         18794
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.699
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.1018
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3081
_refine_ls_wR_factor_ref         0.3347
_reflns_number_gt                12994
_reflns_number_total             18794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1578-s5.cif
_cod_data_source_block           eyt97
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1547484
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.40705(4) 1.00591(3) 0.25774(4) 0.0384(2) Uani 1 1 d . . .
Mn2 Mn 0.41957(5) 0.91246(3) 0.10350(5) 0.0211(2) Uani 1 1 d . . .
Mn1 Mn 0.28695(6) 0.89919(3) 0.18687(5) 0.0250(2) Uani 1 1 d . . .
Mn3 Mn 0.46684(6) 0.85296(4) 0.23636(5) 0.0271(2) Uani 1 1 d . . .
O3 O 0.3073(2) 0.88497(15) 0.0824(2) 0.0212(8) Uani 1 1 d . . .
O4 O 0.4676(2) 0.83465(15) 0.1465(2) 0.0223(8) Uani 1 1 d . . .
O1 O 0.4125(3) 0.91619(16) 0.1972(2) 0.0266(9) Uani 1 1 d . . .
O7 O 0.5277(3) 0.94861(17) 0.1228(2) 0.0274(9) Uani 1 1 d . . .
O9 O 0.4932(3) 0.8703(2) 0.3313(2) 0.0399(12) Uani 1 1 d . . .
N2 N 0.1636(3) 0.88913(19) 0.1168(3) 0.0265(11) Uani 1 1 d . . .
O5 O 0.3259(3) 0.83126(16) 0.2087(2) 0.0277(9) Uani 1 1 d . . .
N3 N 0.3448(3) 0.97031(18) 0.0326(3) 0.0239(11) Uani 1 1 d . . .
O2 O 0.2695(3) 0.96907(16) 0.1846(2) 0.0310(10) Uani 1 1 d . . .
C48 C 0.1559(4) 0.8974(2) 0.0495(4) 0.0269(13) Uani 1 1 d . . .
C38 C 0.5426(4) 0.8199(2) 0.1280(3) 0.0249(13) Uani 1 1 d . . .
C49 C 0.2600(4) 0.9606(2) 0.0181(3) 0.0243(12) Uani 1 1 d . . .
O8 O 0.4163(4) 0.9391(2) 0.3442(3) 0.0482(14) Uani 1 1 d . . .
C25 C 0.2365(3) 0.8754(2) -0.0394(3) 0.0237(12) Uani 1 1 d . . .
C58 C 0.5280(4) 0.8364(2) 0.0517(3) 0.0237(12) Uani 1 1 d . . .
O6 O 0.4868(3) 1.01931(16) 0.1676(2) 0.0290(10) Uani 1 1 d . . .
N4 N 0.4713(3) 0.87342(19) 0.0296(3) 0.0233(10) Uani 1 1 d . . .
C27 C 0.2171(4) 0.8803(3) -0.1633(3) 0.0330(15) Uani 1 1 d . . .
H27 H 0.2013 0.8995 -0.2046 0.040 Uiso 1 1 calc R . .
C30 C 0.4888(5) 0.7249(3) 0.1184(4) 0.0344(15) Uani 1 1 d . . .
C44 C 0.0911(4) 0.8820(2) 0.1385(4) 0.0315(15) Uani 1 1 d . . .
H44 H 0.0963 0.8764 0.1858 0.038 Uiso 1 1 calc R . .
C52 C 0.3159(4) 1.0552(2) -0.0089(4) 0.0320(14) Uani 1 1 d . . .
H52 H 0.3368 1.0873 -0.0199 0.038 Uiso 1 1 calc R . .
C15 C 0.3661(4) 0.7684(2) 0.0360(3) 0.0281(14) Uani 1 1 d . . .
H15 H 0.4025 0.7729 0.0062 0.034 Uiso 1 1 calc R . .
C50 C 0.1992(4) 0.9983(2) -0.0067(4) 0.0308(14) Uani 1 1 d . . .
H50 H 0.1395 0.9912 -0.0140 0.037 Uiso 1 1 calc R . .
N5 N 0.6035(3) 0.8601(2) 0.2363(3) 0.0297(12) Uani 1 1 d . . .
C60 C 0.6947(4) 0.8608(3) 0.1615(4) 0.0346(15) Uani 1 1 d . . .
H60 H 0.7035 0.8520 0.1182 0.042 Uiso 1 1 calc R . .
C16 C 0.3955(4) 0.7408(2) 0.0957(4) 0.0323(15) Uani 1 1 d . . .
C47 C 0.0763(4) 0.8974(3) 0.0017(4) 0.0335(15) Uani 1 1 d . . .
H47 H 0.0722 0.9016 -0.0456 0.040 Uiso 1 1 calc R . .
N6 N 0.4585(4) 0.7799(2) 0.2769(3) 0.0315(12) Uani 1 1 d . . .
C24 C 0.2592(4) 0.8240(2) -0.0420(3) 0.0273(13) Uani 1 1 d . . .
C63 C 0.6642(4) 0.8848(3) 0.2838(3) 0.0366(16) Uani 1 1 d . . .
H63 H 0.6533 0.8934 0.3264 0.044 Uiso 1 1 calc R . .
O13 O 0.5805(4) 0.9958(2) 0.3220(3) 0.0529(15) Uani 1 1 d . . .
C26 C 0.2137(4) 0.9020(3) -0.1026(3) 0.0290(14) Uani 1 1 d . . .
H26 H 0.1952 0.9367 -0.1028 0.035 Uiso 1 1 calc R . .
C13 C 0.2304(4) 0.7808(2) 0.0616(4) 0.0328(15) Uani 1 1 d . . .
H13 H 0.1741 0.7950 0.0504 0.039 Uiso 1 1 calc R . .
C17 C 0.3408(4) 0.7309(2) 0.1370(4) 0.0333(15) Uani 1 1 d . . .
H17 H 0.3597 0.7101 0.1767 0.040 Uiso 1 1 calc R . .
O12 O 0.5035(4) 1.0634(2) 0.3585(3) 0.0633(17) Uani 1 1 d . . .
C54 C 0.4532(4) 0.8866(2) -0.0370(3) 0.0255(13) Uani 1 1 d . . .
H54 H 0.4108 0.9122 -0.0532 0.031 Uiso 1 1 calc R . .
C66 C 0.5212(5) 0.7027(3) 0.3322(4) 0.049(2) Uani 1 1 d . . .
H66 H 0.5693 0.6802 0.3453 0.059 Uiso 1 1 calc R . .
C57 C 0.5723(4) 0.8124(3) 0.0093(3) 0.0275(13) Uani 1 1 d . . .
H57 H 0.6134 0.7862 0.0264 0.033 Uiso 1 1 calc R . .
C53 C 0.3710(4) 1.0165(2) 0.0187(3) 0.0274(13) Uani 1 1 d . . .
H53 H 0.4312 1.0229 0.0284 0.033 Uiso 1 1 calc R . .
C18 C 0.2025(5) 0.7459(3) 0.1686(4) 0.0400(17) Uani 1 1 d . . .
C12 C 0.2577(4) 0.7516(2) 0.1201(4) 0.0329(15) Uani 1 1 d . . .
C31 C 0.5575(4) 0.7604(2) 0.1331(3) 0.0264(13) Uani 1 1 d . . .
O11 O 0.3240(4) 1.0891(2) 0.2199(3) 0.0519(15) Uani 1 1 d . . .
O10 O 0.3113(4) 1.0395(2) 0.3388(3) 0.0494(14) Uani 1 1 d . . .
C51 C 0.2271(4) 1.0462(2) -0.0206(4) 0.0334(15) Uani 1 1 d . . .
H51 H 0.1867 1.0727 -0.0378 0.040 Uiso 1 1 calc R . .
C33 C 0.6574(5) 0.6899(3) 0.1558(4) 0.0474(19) Uani 1 1 d . . .
H33 H 0.7154 0.6783 0.1658 0.057 Uiso 1 1 calc R . .
N1 N 0.2538(4) 0.8850(2) 0.2836(3) 0.0359(13) Uani 1 1 d . . .
C55 C 0.4924(4) 0.8651(3) -0.0824(3) 0.0330(15) Uani 1 1 d . . .
H55 H 0.4777 0.8755 -0.1290 0.040 Uiso 1 1 calc R . .
C59 C 0.6186(4) 0.8483(3) 0.1766(3) 0.0294(14) Uani 1 1 d . . .
C46 C 0.0027(4) 0.8912(3) 0.0249(4) 0.0434(19) Uani 1 1 d . . .
H46 H -0.0526 0.8926 -0.0065 0.052 Uiso 1 1 calc R . .
C14 C 0.2840(4) 0.7899(2) 0.0188(3) 0.0296(14) Uani 1 1 d . . .
C23 C 0.1271(5) 0.7170(3) 0.1459(5) 0.0463(19) Uani 1 1 d . . .
H23 H 0.1128 0.7032 0.1009 0.056 Uiso 1 1 calc R . .
C64 C 0.3833(4) 0.7668(3) 0.2904(4) 0.0359(16) Uani 1 1 d . . .
C35 C 0.5078(6) 0.6731(3) 0.1274(4) 0.0471(19) Uani 1 1 d . . .
H35 H 0.4617 0.6492 0.1209 0.057 Uiso 1 1 calc R . .
C2 C 0.6334(4) 1.0094(3) 0.1687(4) 0.0373(16) Uani 1 1 d . . .
H2A H 0.6352 1.0470 0.1713 0.056 Uiso 1 1 calc R . .
H2B H 0.6596 0.9979 0.1326 0.056 Uiso 1 1 calc R . .
H2C H 0.6655 0.9950 0.2127 0.056 Uiso 1 1 calc R . .
C1 C 0.5434(4) 0.9920(3) 0.1531(3) 0.0303(14) Uani 1 1 d . . .
C56 C 0.5542(4) 0.8278(3) -0.0588(3) 0.0305(14) Uani 1 1 d . . .
H56 H 0.5841 0.8129 -0.0888 0.037 Uiso 1 1 calc R . .
C32 C 0.6401(5) 0.7415(3) 0.1519(4) 0.0400(17) Uani 1 1 d . . .
H32 H 0.6869 0.7650 0.1625 0.048 Uiso 1 1 calc R . .
C29 C 0.2638(4) 0.8030(3) -0.1047(4) 0.0405(17) Uani 1 1 d . . .
H29 H 0.2817 0.7683 -0.1054 0.049 Uiso 1 1 calc R . .
C42 C 0.2333(6) 0.9115(4) 0.3901(5) 0.061(3) Uani 1 1 d . . .
H42 H 0.2083 0.9352 0.4150 0.074 Uiso 1 1 calc R . .
C3 C 0.4703(5) 0.9041(3) 0.3681(4) 0.0464(19) Uani 1 1 d . . .
C28 C 0.2442(5) 0.8292(3) -0.1638(4) 0.0386(16) Uani 1 1 d . . .
H28 H 0.2486 0.8135 -0.2051 0.046 Uiso 1 1 calc R . .
C67 C 0.4451(5) 0.6906(3) 0.3481(5) 0.052(2) Uani 1 1 d . . .
H67 H 0.4410 0.6602 0.3730 0.063 Uiso 1 1 calc R . .
C34 C 0.5915(6) 0.6551(3) 0.1453(5) 0.053(2) Uani 1 1 d . . .
H34 H 0.6030 0.6193 0.1503 0.064 Uiso 1 1 calc R . .
C7 C 0.2589(6) 1.1040(3) 0.2528(4) 0.052(2) Uani 1 1 d . . .
H7A H 0.2053 1.0846 0.2330 0.062 Uiso 1 1 calc R . .
H7B H 0.2462 1.1410 0.2450 0.062 Uiso 1 1 calc R . .
C61 C 0.7579(4) 0.8859(3) 0.2092(4) 0.0454(19) Uani 1 1 d . . .
H61 H 0.8110 0.8947 0.1997 0.054 Uiso 1 1 calc R . .
C40 C 0.3005(6) 0.8314(3) 0.3819(4) 0.052(2) Uani 1 1 d . . .
H40 H 0.3263 0.8003 0.4018 0.062 Uiso 1 1 calc R . .
C39 C 0.2877(5) 0.8411(3) 0.3135(4) 0.0387(17) Uani 1 1 d . . .
C36 C 0.3049(4) 0.8032(3) 0.2601(4) 0.0357(16) Uani 1 1 d . . .
C19 C 0.2237(4) 0.7688(3) 0.2350(4) 0.0400(18) Uani 1 1 d . . .
C62 C 0.7423(5) 0.8981(4) 0.2717(4) 0.048(2) Uani 1 1 d . . .
H62 H 0.7849 0.9155 0.3058 0.058 Uiso 1 1 calc R . .
C45 C 0.0105(4) 0.8828(3) 0.0935(4) 0.0411(18) Uani 1 1 d . . .
H45 H -0.0394 0.8777 0.1096 0.049 Uiso 1 1 calc R . .
C6 C 0.2883(7) 1.0938(3) 0.3261(5) 0.055(2) Uani 1 1 d . . .
H6A H 0.2420 1.1028 0.3482 0.066 Uiso 1 1 calc R . .
H6B H 0.3390 1.1155 0.3465 0.066 Uiso 1 1 calc R . .
C22 C 0.0727(5) 0.7081(4) 0.1878(5) 0.061(3) Uani 1 1 d . . .
H22 H 0.0218 0.6884 0.1719 0.073 Uiso 1 1 calc R . .
C68 C 0.3756(5) 0.7224(3) 0.3280(4) 0.0443(19) Uani 1 1 d . . .
H68 H 0.3231 0.7146 0.3391 0.053 Uiso 1 1 calc R . .
C65 C 0.5273(5) 0.7472(3) 0.2974(4) 0.0403(17) Uani 1 1 d . . .
H65 H 0.5802 0.7555 0.2873 0.048 Uiso 1 1 calc R . .
C5 C 0.3369(7) 1.0287(4) 0.4106(4) 0.064(3) Uani 1 1 d . . .
H5A H 0.3880 1.0490 0.4322 0.096 Uiso 1 1 calc R . .
H5B H 0.3503 0.9921 0.4176 0.096 Uiso 1 1 calc R . .
H5C H 0.2898 1.0376 0.4311 0.096 Uiso 1 1 calc R . .
C41 C 0.2741(7) 0.8689(4) 0.4213(5) 0.072(3) Uani 1 1 d . . .
H41 H 0.2846 0.8648 0.4694 0.087 Uiso 1 1 calc R . .
C20 C 0.1670(5) 0.7600(3) 0.2759(5) 0.051(2) Uani 1 1 d . . .
H20 H 0.1779 0.7755 0.3198 0.061 Uiso 1 1 calc R . .
C43 C 0.2283(5) 0.9201(3) 0.3220(4) 0.0436(18) Uani 1 1 d . . .
H43 H 0.2061 0.9519 0.3020 0.052 Uiso 1 1 calc R . .
C21 C 0.0939(5) 0.7285(4) 0.2527(5) 0.057(2) Uani 1 1 d . . .
H21 H 0.0586 0.7211 0.2826 0.069 Uiso 1 1 calc R . .
C4 C 0.5086(6) 0.9012(4) 0.4423(4) 0.064(3) Uani 1 1 d . . .
H4A H 0.5620 0.9212 0.4543 0.096 Uiso 1 1 calc R . .
H4B H 0.5211 0.8653 0.4557 0.096 Uiso 1 1 calc R . .
H4C H 0.4680 0.9152 0.4664 0.096 Uiso 1 1 calc R . .
S1 S 0.58600(15) 1.03716(9) 0.37010(11) 0.0502(5) Uani 1 1 d . . .
O14 O 0.6308(5) 1.0287(3) 0.4395(3) 0.081(2) Uani 1 1 d . . .
C37 C 0.2398(4) 0.9038(2) 0.0282(3) 0.0229(12) Uani 1 1 d . . .
C9 C 0.6507(7) 1.0774(8) 0.3370(6) 0.116(6) Uani 1 1 d . . .
F1 F 0.6169(5) 1.1021(2) 0.2804(3) 0.096(2) Uani 1 1 d . . .
F2 F 0.6715(6) 1.1231(3) 0.3861(4) 0.121(3) Uani 1 1 d . . .
F3 F 0.7276(5) 1.0637(3) 0.3388(5) 0.119(3) Uani 1 1 d . . .
C8 C 0.2968(8) 1.1023(4) 0.1472(5) 0.076(3) Uani 1 1 d . . .
H8A H 0.2353 1.0950 0.1294 0.114 Uiso 1 1 calc R . .
H8B H 0.3297 1.0819 0.1221 0.114 Uiso 1 1 calc R . .
H8C H 0.3073 1.1388 0.1414 0.114 Uiso 1 1 calc R . .
S2 S 0.80047(11) 0.79349(7) 0.00116(10) 0.0379(4) Uani 1 1 d D . .
O15 O 0.7340(4) 0.7627(2) -0.0383(4) 0.074(2) Uani 1 1 d D . .
O16 O 0.8576(5) 0.8110(4) -0.0379(4) 0.100(3) Uani 1 1 d D . .
O17 O 0.7772(4) 0.8330(2) 0.0403(3) 0.0648(18) Uani 1 1 d D . .
C10 C 0.8682(6) 0.7518(4) 0.0659(6) 0.116(4) Uani 1 1 d D . .
F4 F 0.8948(4) 0.7114(2) 0.0388(4) 0.101(2) Uani 1 1 d D . .
F5 F 0.8215(8) 0.7346(3) 0.1069(5) 0.153(4) Uani 1 1 d D . .
F6 F 0.9368(4) 0.7772(2) 0.1008(4) 0.099(2) Uani 1 1 d D . .
S3 S 0.02224(17) 0.01545(11) 0.18480(15) 0.0731(8) Uani 1 1 d D . .
O19 O 0.1043(4) -0.0028(3) 0.1913(4) 0.076(2) Uani 1 1 d D . .
O20 O 0.0099(8) 0.0691(3) 0.1593(6) 0.139(4) Uani 1 1 d D . .
O18 O -0.0530(6) -0.0094(5) 0.1484(8) 0.192(7) Uani 1 1 d D . .
C11 C 0.0135(7) 0.0267(5) 0.2717(6) 0.116(4) Uani 1 1 d D . .
F9 F -0.0577(6) 0.0463(4) 0.2755(5) 0.157(4) Uani 1 1 d D . .
F7 F 0.0803(7) 0.0554(7) 0.3027(6) 0.246(9) Uani 1 1 d D . .
F8 F 0.0186(12) -0.0216(8) 0.2958(15) 0.64(4) Uani 1 1 d D . .
Cl1A Cl 0.4106(7) 0.7184(4) -0.1553(7) 0.218(6) Uani 0.50 1 d PD A 1
C69A C 0.4732(11) 0.6655(4) -0.1173(15) 0.18(2) Uani 0.50 1 d PDU A 1
H69A H 0.4408 0.6456 -0.0905 0.217 Uiso 0.50 1 calc PR A 1
H69B H 0.4834 0.6429 -0.1537 0.217 Uiso 0.50 1 calc PR A 1
Cl2A Cl 0.5730(7) 0.6841(4) -0.0631(7) 0.218(6) Uani 0.50 1 d PD A 1
Cl1B Cl 0.3918(7) 0.7226(4) -0.2085(8) 0.264(8) Uani 0.50 1 d PD B 2
C69B C 0.471(3) 0.6867(10) -0.1505(13) 0.32(4) Uani 0.50 1 d PDU B 2
H69C H 0.5258 0.7061 -0.1393 0.388 Uiso 0.50 1 calc PR B 2
H69D H 0.4531 0.6820 -0.1076 0.388 Uiso 0.50 1 calc PR B 2
Cl2B Cl 0.4885(4) 0.6260(3) -0.1827(4) 0.264(8) Uani 0.50 1 d PDU B 2
C70 C 0.7327(4) 0.8331(3) 0.4706(4) 0.164(8) Uani 1 1 d RU . .
C71 C 0.7477(4) 0.8856(3) 0.4420(4) 0.093(4) Uani 1 1 d RU . .
C72 C 0.8161(4) 0.9176(3) 0.4918(4) 0.198(12) Uani 1 1 d RU . .
C73 C 0.8318(4) 0.9702(3) 0.4638(4) 0.339(17) Uani 1 1 d RU . .
C74 C 0.9002(4) 1.0022(3) 0.5136(4) 0.40(2) Uani 1 1 d RU . .
C75 C 0.9153(4) 1.0547(3) 0.4850(4) 0.50(3) Uani 1 1 d RU . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O8 Sr1 O2 91.75(17) . .
O8 Sr1 O6 132.15(16) . .
O2 Sr1 O6 99.32(15) . .
O8 Sr1 O11 138.40(17) . .
O2 Sr1 O11 80.56(17) . .
O6 Sr1 O11 89.43(16) . .
O8 Sr1 O1 72.50(15) . .
O2 Sr1 O1 61.29(13) . .
O6 Sr1 O1 72.72(13) . .
O11 Sr1 O1 133.36(16) . .
O8 Sr1 O10 74.46(17) . .
O2 Sr1 O10 85.86(16) . .
O6 Sr1 O10 152.17(16) . .
O11 Sr1 O10 64.30(17) . .
O1 Sr1 O10 131.75(15) . .
O8 Sr1 O12 86.4(2) . .
O2 Sr1 O12 155.61(17) . .
O6 Sr1 O12 99.88(17) . .
O11 Sr1 O12 84.7(2) . .
O1 Sr1 O12 139.76(17) . .
O10 Sr1 O12 70.20(19) . .
O8 Sr1 O13 74.30(18) . .
O2 Sr1 O13 150.08(15) . .
O6 Sr1 O13 73.28(16) . .
O11 Sr1 O13 127.29(19) . .
O1 Sr1 O13 89.05(15) . .
O10 Sr1 O13 114.46(18) . .
O12 Sr1 O13 51.77(18) . .
O8 Sr1 S1 78.51(14) . .
O2 Sr1 S1 170.24(12) . .
O6 Sr1 S1 87.01(11) . .
O11 Sr1 S1 107.08(15) . .
O1 Sr1 S1 114.33(10) . .
O10 Sr1 S1 91.99(13) . .
O12 Sr1 S1 25.92(14) . .
O13 Sr1 S1 25.87(12) . .
O8 Sr1 Mn1 69.49(13) . .
O2 Sr1 Mn1 30.78(10) . .
O6 Sr1 Mn1 98.34(10) . .
O11 Sr1 Mn1 111.33(15) . .
O1 Sr1 Mn1 35.42(9) . .
O10 Sr1 Mn1 99.71(12) . .
O12 Sr1 Mn1 155.78(16) . .
O13 Sr1 Mn1 120.13(12) . .
S1 Sr1 Mn1 141.22(5) . .
O8 Sr1 Mn2 96.82(12) . .
O2 Sr1 Mn2 61.47(10) . .
O6 Sr1 Mn2 51.68(10) . .
O11 Sr1 Mn2 114.21(12) . .
O1 Sr1 Mn2 24.43(9) . .
O10 Sr1 Mn2 146.23(13) . .
O12 Sr1 Mn2 142.90(14) . .
O13 Sr1 Mn2 93.44(12) . .
S1 Sr1 Mn2 118.67(4) . .
Mn1 Sr1 Mn2 47.69(2) . .
O3 Mn2 O7 173.03(18) . .
O3 Mn2 O1 86.78(18) . .
O7 Mn2 O1 93.26(18) . .
O3 Mn2 N4 100.58(18) . .
O7 Mn2 N4 83.13(18) . .
O1 Mn2 N4 147.13(19) . .
O3 Mn2 N3 77.58(18) . .
O7 Mn2 N3 96.20(19) . .
O1 Mn2 N3 116.25(18) . .
N4 Mn2 N3 96.61(19) . .
O3 Mn2 O4 87.58(16) . .
O7 Mn2 O4 99.22(17) . .
O1 Mn2 O4 76.63(16) . .
N4 Mn2 O4 71.79(17) . .
N3 Mn2 O4 159.31(17) . .
O3 Mn2 Mn3 90.63(12) . .
O7 Mn2 Mn3 93.75(14) . .
O1 Mn2 Mn3 38.59(13) . .
N4 Mn2 Mn3 108.83(14) . .
N3 Mn2 Mn3 153.62(13) . .
O4 Mn2 Mn3 38.43(10) . .
O3 Mn2 Mn1 47.08(12) . .
O7 Mn2 Mn1 131.64(13) . .
O1 Mn2 Mn1 40.33(13) . .
N4 Mn2 Mn1 141.36(14) . .
N3 Mn2 Mn1 95.49(13) . .
O4 Mn2 Mn1 84.49(10) . .
Mn3 Mn2 Mn1 60.17(3) . .
O3 Mn2 Sr1 99.70(12) . .
O7 Mn2 Sr1 76.71(13) . .
O1 Mn2 Sr1 34.57(13) . .
N4 Mn2 Sr1 159.72(13) . .
N3 Mn2 Sr1 87.83(13) . .
O4 Mn2 Sr1 109.06(10) . .
Mn3 Mn2 Sr1 70.78(3) . .
Mn1 Mn2 Sr1 57.06(2) . .
O2 Mn1 O5 166.1(2) . .
O2 Mn1 O1 85.81(18) . .
O5 Mn1 O1 85.42(18) . .
O2 Mn1 N2 89.8(2) . .
O5 Mn1 N2 103.55(19) . .
O1 Mn1 N2 145.65(19) . .
O2 Mn1 N1 96.8(2) . .
O5 Mn1 N1 77.1(2) . .
O1 Mn1 N1 114.3(2) . .
N2 Mn1 N1 100.0(2) . .
O2 Mn1 O3 101.37(18) . .
O5 Mn1 O3 86.85(16) . .
O1 Mn1 O3 75.49(15) . .
N2 Mn1 O3 72.06(17) . .
N1 Mn1 O3 160.02(19) . .
O2 Mn1 Mn3 121.58(14) . .
O5 Mn1 Mn3 47.62(13) . .
O1 Mn1 Mn3 38.53(12) . .
N2 Mn1 Mn3 143.86(14) . .
N1 Mn1 Mn3 94.02(15) . .
O3 Mn1 Mn3 83.51(10) . .
O2 Mn1 Mn2 89.84(14) . .
O5 Mn1 Mn2 89.93(12) . .
O1 Mn1 Mn2 38.19(12) . .
N2 Mn1 Mn2 107.89(14) . .
N1 Mn1 Mn2 151.35(16) . .
O3 Mn1 Mn2 37.82(10) . .
Mn3 Mn1 Mn2 59.30(3) . .
O2 Mn1 Sr1 44.24(14) . .
O5 Mn1 Sr1 122.55(14) . .
O1 Mn1 Sr1 49.44(12) . .
N2 Mn1 Sr1 133.90(14) . .
N1 Mn1 Sr1 90.24(17) . .
O3 Mn1 Sr1 108.57(10) . .
Mn3 Mn1 Sr1 78.64(3) . .
Mn2 Mn1 Sr1 75.25(3) . .
O4 Mn3 O9 167.24(19) . .
O4 Mn3 O1 86.35(17) . .
O9 Mn3 O1 99.7(2) . .
O4 Mn3 N6 99.5(2) . .
O9 Mn3 N6 80.9(2) . .
O1 Mn3 N6 150.1(2) . .
O4 Mn3 N5 76.35(18) . .
O9 Mn3 N5 91.1(2) . .
O1 Mn3 N5 105.81(19) . .
N6 Mn3 N5 104.0(2) . .
O4 Mn3 O5 87.42(16) . .
O9 Mn3 O5 104.76(19) . .
O1 Mn3 O5 78.13(17) . .
N6 Mn3 O5 72.95(19) . .
N5 Mn3 O5 162.88(18) . .
O4 Mn3 Mn2 48.30(12) . .
O9 Mn3 Mn2 135.32(17) . .
O1 Mn3 Mn2 38.51(12) . .
N6 Mn3 Mn2 142.02(16) . .
N5 Mn3 Mn2 88.67(14) . .
O5 Mn3 Mn2 84.47(11) . .
O4 Mn3 Mn1 91.53(12) . .
O9 Mn3 Mn1 100.38(15) . .
O1 Mn3 Mn1 40.61(13) . .
N6 Mn3 Mn1 109.64(15) . .
N5 Mn3 Mn1 145.69(15) . .
O5 Mn3 Mn1 38.17(11) . .
Mn2 Mn3 Mn1 60.53(3) . .
C37 O3 Mn2 122.7(3) . .
C37 O3 Mn1 113.7(3) . .
Mn2 O3 Mn1 95.10(17) . .
C38 O4 Mn3 123.2(4) . .
C38 O4 Mn2 112.0(3) . .
Mn3 O4 Mn2 93.27(16) . .
Mn2 O1 Mn3 102.90(19) . .
Mn2 O1 Mn1 101.48(19) . .
Mn3 O1 Mn1 100.9(2) . .
Mn2 O1 Sr1 121.0(2) . .
Mn3 O1 Sr1 128.9(2) . .
Mn1 O1 Sr1 95.14(15) . .
C1 O7 Mn2 125.8(4) . .
C3 O9 Mn3 137.1(5) . .
C48 N2 C44 119.0(6) . .
C48 N2 Mn1 118.5(4) . .
C44 N2 Mn1 121.9(5) . .
C36 O5 Mn1 122.6(4) . .
C36 O5 Mn3 111.8(4) . .
Mn1 O5 Mn3 94.21(18) . .
C53 N3 C49 118.9(5) . .
C53 N3 Mn2 127.3(4) . .
C49 N3 Mn2 111.4(4) . .
Mn1 O2 Sr1 104.98(19) . .
N2 C48 C47 121.8(6) . .
N2 C48 C37 116.4(5) . .
C47 C48 C37 121.7(6) . .
O4 C38 C59 106.9(5) . .
O4 C38 C58 105.6(5) . .
C59 C38 C58 112.9(5) . .
O4 C38 C31 112.3(5) . .
C59 C38 C31 110.5(5) . .
C58 C38 C31 108.7(5) . .
N3 C49 C50 121.9(5) . .
N3 C49 C37 112.9(5) . .
C50 C49 C37 125.1(5) . .
C3 O8 Sr1 134.0(5) . .
C24 C25 C26 116.4(6) . .
C24 C25 C37 123.1(5) . .
C26 C25 C37 120.4(5) . .
N4 C58 C57 122.4(6) . .
N4 C58 C38 116.7(5) . .
C57 C58 C38 120.9(5) . .
C1 O6 Sr1 129.2(4) . .
C58 N4 C54 118.3(5) . .
C58 N4 Mn2 117.9(4) . .
C54 N4 Mn2 123.6(4) . .
C26 C27 C28 119.0(7) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C35 C30 C31 118.5(7) . .
C35 C30 C16 118.4(7) . .
C31 C30 C16 123.1(6) . .
N2 C44 C45 121.5(7) . .
N2 C44 H44 119.2 . .
C45 C44 H44 119.2 . .
C53 C52 C51 118.1(6) . .
C53 C52 H52 121.0 . .
C51 C52 H52 121.0 . .
C16 C15 C14 121.1(6) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C51 C50 C49 118.6(6) . .
C51 C50 H50 120.7 . .
C49 C50 H50 120.7 . .
C59 N5 C63 119.5(6) . .
C59 N5 Mn3 113.4(4) . .
C63 N5 Mn3 125.3(4) . .
C61 C60 C59 119.7(6) . .
C61 C60 H60 120.2 . .
C59 C60 H60 120.2 . .
C15 C16 C17 119.9(6) . .
C15 C16 C30 119.8(6) . .
C17 C16 C30 120.1(6) . .
C48 C47 C46 118.5(7) . .
C48 C47 H47 120.8 . .
C46 C47 H47 120.8 . .
C64 N6 C65 118.4(6) . .
C64 N6 Mn3 117.5(4) . .
C65 N6 Mn3 123.7(5) . .
C25 C24 C29 119.1(6) . .
C25 C24 C14 124.1(6) . .
C29 C24 C14 116.7(6) . .
N5 C63 C62 121.1(6) . .
N5 C63 H63 119.4 . .
C62 C63 H63 119.4 . .
S1 O13 Sr1 97.1(3) . .
C27 C26 C25 123.2(6) . .
C27 C26 H26 118.4 . .
C25 C26 H26 118.4 . .
C12 C13 C14 121.2(6) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C16 C17 C12 119.7(6) . .
C16 C17 H17 120.2 . .
C12 C17 H17 120.2 . .
S1 O12 Sr1 100.6(3) . .
N4 C54 C55 123.5(6) . .
N4 C54 H54 118.2 . .
C55 C54 H54 118.2 . .
C65 C66 C67 119.9(7) . .
C65 C66 H66 120.1 . .
C67 C66 H66 120.1 . .
C56 C57 C58 118.0(6) . .
C56 C57 H57 121.0 . .
C58 C57 H57 121.0 . .
N3 C53 C52 123.2(6) . .
N3 C53 H53 118.4 . .
C52 C53 H53 118.4 . .
C23 C18 C19 120.5(7) . .
C23 C18 C12 116.8(7) . .
C19 C18 C12 122.7(6) . .
C13 C12 C17 119.6(6) . .
C13 C12 C18 120.6(6) . .
C17 C12 C18 119.5(6) . .
C32 C31 C30 118.0(6) . .
C32 C31 C38 119.5(6) . .
C30 C31 C38 122.4(5) . .
C7 O11 C8 109.9(7) . .
C7 O11 Sr1 118.6(5) . .
C8 O11 Sr1 119.8(5) . .
C5 O10 C6 111.1(6) . .
C5 O10 Sr1 119.9(5) . .
C6 O10 Sr1 111.6(4) . .
C50 C51 C52 119.1(6) . .
C50 C51 H51 120.5 . .
C52 C51 H51 120.5 . .
C32 C33 C34 120.2(7) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C43 N1 C39 118.3(6) . .
C43 N1 Mn1 126.1(5) . .
C39 N1 Mn1 112.4(4) . .
C54 C55 C56 118.2(6) . .
C54 C55 H55 120.9 . .
C56 C55 H55 120.9 . .
N5 C59 C60 122.0(6) . .
N5 C59 C38 113.0(5) . .
C60 C59 C38 125.0(6) . .
C45 C46 C47 119.7(7) . .
C45 C46 H46 120.1 . .
C47 C46 H46 120.1 . .
C13 C14 C15 118.4(6) . .
C13 C14 C24 122.8(6) . .
C15 C14 C24 118.7(6) . .
C22 C23 C18 121.3(9) . .
C22 C23 H23 119.3 . .
C18 C23 H23 119.3 . .
N6 C64 C68 121.7(6) . .
N6 C64 C36 116.0(6) . .
C68 C64 C36 122.3(6) . .
C34 C35 C30 122.2(8) . .
C34 C35 H35 118.9 . .
C30 C35 H35 118.9 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O6 C1 O7 123.5(6) . .
O6 C1 C2 120.6(6) . .
O7 C1 C2 115.9(6) . .
C55 C56 C57 119.4(6) . .
C55 C56 H56 120.3 . .
C57 C56 H56 120.3 . .
C33 C32 C31 122.4(8) . .
C33 C32 H32 118.8 . .
C31 C32 H32 118.8 . .
C28 C29 C24 123.5(7) . .
C28 C29 H29 118.3 . .
C24 C29 H29 118.3 . .
C41 C42 C43 119.6(8) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
O9 C3 O8 123.5(7) . .
O9 C3 C4 117.2(8) . .
O8 C3 C4 119.4(7) . .
C29 C28 C27 118.7(7) . .
C29 C28 H28 120.7 . .
C27 C28 H28 120.7 . .
C68 C67 C66 120.0(7) . .
C68 C67 H67 120.0 . .
C66 C67 H67 120.0 . .
C33 C34 C35 118.4(7) . .
C33 C34 H34 120.8 . .
C35 C34 H34 120.8 . .
O11 C7 C6 109.9(7) . .
O11 C7 H7A 109.7 . .
C6 C7 H7A 109.7 . .
O11 C7 H7B 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
C60 C61 C62 118.3(7) . .
C60 C61 H61 120.8 . .
C62 C61 H61 120.8 . .
C39 C40 C41 117.3(8) . .
C39 C40 H40 121.3 . .
C41 C40 H40 121.3 . .
N1 C39 C40 123.4(7) . .
N1 C39 C36 110.8(6) . .
C40 C39 C36 125.7(7) . .
O5 C36 C39 108.3(5) . .
O5 C36 C19 114.0(6) . .
C39 C36 C19 108.0(5) . .
O5 C36 C64 106.6(5) . .
C39 C36 C64 112.6(6) . .
C19 C36 C64 107.4(6) . .
C20 C19 C18 117.1(7) . .
C20 C19 C36 121.4(8) . .
C18 C19 C36 121.5(6) . .
C63 C62 C61 119.4(7) . .
C63 C62 H62 120.3 . .
C61 C62 H62 120.3 . .
C44 C45 C46 119.4(6) . .
C44 C45 H45 120.3 . .
C46 C45 H45 120.3 . .
C7 C6 O10 110.7(6) . .
C7 C6 H6A 109.5 . .
O10 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
O10 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C21 C22 C23 118.7(8) . .
C21 C22 H22 120.6 . .
C23 C22 H22 120.6 . .
C67 C68 C64 118.7(7) . .
C67 C68 H68 120.7 . .
C64 C68 H68 120.7 . .
N6 C65 C66 121.3(7) . .
N6 C65 H65 119.4 . .
C66 C65 H65 119.4 . .
O10 C5 H5A 109.5 . .
O10 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
O10 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C42 C41 C40 119.3(8) . .
C42 C41 H41 120.4 . .
C40 C41 H41 120.4 . .
C19 C20 C21 120.8(9) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
N1 C43 C42 121.6(8) . .
N1 C43 H43 119.2 . .
C42 C43 H43 119.2 . .
C22 C21 C20 121.4(8) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O14 S1 O13 118.6(5) . .
O14 S1 O12 116.1(4) . .
O13 S1 O12 110.4(4) . .
O14 S1 C9 106.1(5) . .
O13 S1 C9 97.4(7) . .
O12 S1 C9 105.5(6) . .
O14 S1 Sr1 141.0(3) . .
O13 S1 Sr1 57.0(3) . .
O12 S1 Sr1 53.5(2) . .
C9 S1 Sr1 113.0(4) . .
O3 C37 C48 107.3(5) . .
O3 C37 C25 111.4(4) . .
C48 C37 C25 111.6(5) . .
O3 C37 C49 106.8(5) . .
C48 C37 C49 112.0(5) . .
C25 C37 C49 107.7(5) . .
F3 C9 F1 110.0(9) . .
F3 C9 F2 98.7(10) . .
F1 C9 F2 99.0(13) . .
F3 C9 S1 119.6(12) . .
F1 C9 S1 119.0(8) . .
F2 C9 S1 105.8(7) . .
O11 C8 H8A 109.5 . .
O11 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O11 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O15 S2 O17 117.5(4) . .
O15 S2 O16 111.7(5) . .
O17 S2 O16 112.3(5) . .
O15 S2 C10 107.0(5) . .
O17 S2 C10 103.1(4) . .
O16 S2 C10 103.7(5) . .
F4 C10 F6 108.0(8) . .
F4 C10 F5 106.7(10) . .
F6 C10 F5 111.2(11) . .
F4 C10 S2 112.2(8) . .
F6 C10 S2 110.2(8) . .
F5 C10 S2 108.6(7) . .
O19 S3 O18 124.4(5) . .
O19 S3 O20 113.4(6) . .
O18 S3 O20 103.5(8) . .
O19 S3 C11 105.9(5) . .
O18 S3 C11 108.0(7) . .
O20 S3 C11 98.5(6) . .
F9 C11 F7 112.0(12) . .
F9 C11 F8 109.0(13) . .
F7 C11 F8 113.1(15) . .
F9 C11 S3 114.6(9) . .
F7 C11 S3 106.9(9) . .
F8 C11 S3 100.8(13) . .
Cl2A C69A Cl1A 112.5(3) . .
Cl2A C69A H69A 109.1 . .
Cl1A C69A H69A 109.1 . .
Cl2A C69A H69B 109.1 . .
Cl1A C69A H69B 109.1 . .
H69A C69A H69B 107.8 . .
Cl2B C69B Cl1B 112.8(3) . .
Cl2B C69B H69C 109.0 . .
Cl1B C69B H69C 109.0 . .
Cl2B C69B H69D 109.0 . .
Cl1B C69B H69D 109.0 . .
H69C C69B H69D 107.8 . .
C70 C71 C72 113.3 . .
C73 C72 C71 113.7 . .
C72 C73 C74 113.7 . .
C75 C74 C73 113.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O8 2.444(6) .
Sr1 O2 2.510(5) .
Sr1 O6 2.512(4) .
Sr1 O11 2.556(5) .
Sr1 O1 2.651(4) .
Sr1 O10 2.672(5) .
Sr1 O12 2.676(6) .
Sr1 O13 2.765(6) .
Sr1 S1 3.273(2) .
Sr1 Mn1 3.4756(12) .
Sr1 Mn2 4.0047(11) .
Mn2 O3 1.885(4) .
Mn2 O7 1.926(4) .
Mn2 O1 1.932(4) .
Mn2 N4 2.146(5) .
Mn2 N3 2.209(5) .
Mn2 O4 2.262(4) .
Mn2 Mn3 3.0246(13) .
Mn2 Mn1 3.0624(12) .
Mn1 O2 1.841(4) .
Mn1 O5 1.891(4) .
Mn1 O1 2.022(4) .
Mn1 N2 2.133(5) .
Mn1 N1 2.191(6) .
Mn1 O3 2.252(4) .
Mn1 Mn3 3.0514(13) .
Mn3 O4 1.883(4) .
Mn3 O9 1.912(5) .
Mn3 O1 1.936(4) .
Mn3 N6 2.092(5) .
Mn3 N5 2.205(5) .
Mn3 O5 2.260(4) .
O3 C37 1.415(7) .
O4 C38 1.405(6) .
O7 C1 1.279(8) .
O9 C3 1.266(9) .
N2 C48 1.352(8) .
N2 C44 1.361(8) .
O5 C36 1.383(7) .
N3 C53 1.330(8) .
N3 C49 1.341(8) .
C48 C47 1.390(9) .
C48 C37 1.528(8) .
C38 C59 1.543(9) .
C38 C58 1.561(8) .
C38 C31 1.567(9) .
C49 C50 1.383(9) .
C49 C37 1.542(8) .
O8 C3 1.266(10) .
C25 C24 1.393(9) .
C25 C26 1.417(9) .
C25 C37 1.542(8) .
C58 N4 1.323(8) .
C58 C57 1.397(8) .
O6 C1 1.249(8) .
N4 C54 1.349(8) .
C27 C26 1.368(9) .
C27 C28 1.400(10) .
C27 H27 0.9500 .
C30 C35 1.386(10) .
C30 C31 1.411(10) .
C30 C16 1.507(9) .
C44 C45 1.377(10) .
C44 H44 0.9500 .
C52 C53 1.362(9) .
C52 C51 1.404(10) .
C52 H52 0.9500 .
C15 C16 1.379(10) .
C15 C14 1.393(9) .
C15 H15 0.9500 .
C50 C51 1.379(9) .
C50 H50 0.9500 .
N5 C59 1.327(8) .
N5 C63 1.343(9) .
C60 C61 1.373(10) .
C60 C59 1.376(9) .
C60 H60 0.9500 .
C16 C17 1.387(9) .
C47 C46 1.389(9) .
C47 H47 0.9500 .
N6 C64 1.350(8) .
N6 C65 1.373(9) .
C24 C29 1.402(9) .
C24 C14 1.486(9) .
C63 C62 1.385(10) .
C63 H63 0.9500 .
O13 S1 1.439(6) .
C26 H26 0.9500 .
C13 C12 1.380(10) .
C13 C14 1.390(9) .
C13 H13 0.9500 .
C17 C12 1.399(9) .
C17 H17 0.9500 .
O12 S1 1.455(7) .
C54 C55 1.361(9) .
C54 H54 0.9500 .
C66 C65 1.373(10) .
C66 C67 1.380(11) .
C66 H66 0.9500 .
C57 C56 1.392(9) .
C57 H57 0.9500 .
C53 H53 0.9500 .
C18 C23 1.399(11) .
C18 C19 1.429(12) .
C18 C12 1.492(10) .
C31 C32 1.375(9) .
O11 C7 1.431(9) .
O11 C8 1.463(11) .
O10 C5 1.432(10) .
O10 C6 1.468(10) .
C51 H51 0.9500 .
C33 C32 1.370(11) .
C33 C34 1.370(12) .
C33 H33 0.9500 .
N1 C43 1.332(9) .
N1 C39 1.343(9) .
C55 C56 1.384(9) .
C55 H55 0.9500 .
C46 C45 1.379(11) .
C46 H46 0.9500 .
C23 C22 1.384(11) .
C23 H23 0.9500 .
C64 C68 1.408(10) .
C64 C36 1.570(9) .
C35 C34 1.382(11) .
C35 H35 0.9500 .
C2 C1 1.471(9) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C56 H56 0.9500 .
C32 H32 0.9500 .
C29 C28 1.342(11) .
C29 H29 0.9500 .
C42 C41 1.360(13) .
C42 C43 1.376(11) .
C42 H42 0.9500 .
C3 C4 1.470(11) .
C28 H28 0.9500 .
C67 C68 1.365(11) .
C67 H67 0.9500 .
C34 H34 0.9500 .
C7 C6 1.459(12) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C61 C62 1.388(11) .
C61 H61 0.9500 .
C40 C39 1.369(11) .
C40 C41 1.396(12) .
C40 H40 0.9500 .
C39 C36 1.540(10) .
C36 C19 1.556(11) .
C19 C20 1.399(9) .
C62 H62 0.9500 .
C45 H45 0.9500 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C22 C21 1.376(14) .
C22 H22 0.9500 .
C68 H68 0.9500 .
C65 H65 0.9500 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C41 H41 0.9500 .
C20 C21 1.411(12) .
C20 H20 0.9500 .
C43 H43 0.9500 .
C21 H21 0.9500 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
S1 O14 1.419(7) .
S1 C9 1.729(13) .
C9 F3 1.278(13) .
C9 F1 1.303(14) .
C9 F2 1.533(19) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
S2 O15 1.406(6) .
S2 O17 1.408(5) .
S2 O16 1.434(6) .
S2 C10 1.827(12) .
C10 F4 1.309(10) .
C10 F6 1.322(10) .
C10 F5 1.333(11) .
S3 O19 1.376(6) .
S3 O18 1.400(10) .
S3 O20 1.484(8) .
S3 C11 1.824(13) .
C11 F9 1.274(10) .
C11 F7 1.325(11) .
C11 F8 1.343(13) .
Cl1A C69A 1.761(2) .
C69A Cl2A 1.760(2) .
C69A H69A 0.9900 .
C69A H69B 0.9900 .
Cl1B C69B 1.761(2) .
C69B Cl2B 1.760(2) .
C69B H69C 0.9900 .
C69B H69D 0.9900 .
C70 C71 1.5288 .
C71 C72 1.5308 .
C72 C73 1.5300 .
C73 C74 1.5307 .
C74 C75 1.5288 .
