#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:57:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179163 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/24/4312441.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_4312441
loop_
_publ_author_name
'Nicholas C. Harden'
'Milissa A. Bolcar'
'Wolfgang Wernsdorfer'
'Khalil A. Abboud'
'William E. Streib'
'George Christou'
_publ_section_title
;
 Heptanuclear and Decanuclear Manganese Complexes with the Anion of
 2-Hydroxymethylpyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7067
_journal_page_last               7076
_journal_paper_doi               10.1021/ic0348906
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C84 H106 Cl24 Mn10 N10 O48'
_chemical_formula_weight         3424.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                113.574(12)
_cell_angle_beta                 108.798(13)
_cell_angle_gamma                86.299(15)
_cell_formula_units_Z            1
_cell_length_a                   15.772(4)
_cell_length_b                   16.817(4)
_cell_length_c                   14.237(3)
_cell_measurement_reflns_used    92
_cell_measurement_temperature    101.15
_cell_measurement_theta_max      16.28
_cell_measurement_theta_min      10.64
_cell_volume                     3267.4(14)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      101.15
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_number            18114
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.5065
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1722
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.106E-6
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.985
_refine_ls_matrix_type           full
_refine_ls_R_factor_gt           0.1839
_refine_ls_shift/su_max          0.3755
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.07F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0826
_reflns_number_total             4
_reflns_threshold_expression     F²>2.33σ(F²)
_cod_data_source_file            ic0348906si20030728_011142_1.cif
_cod_data_source_block           Mn10_complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-172' was changed to '101.15'
- it was converted from degrees Celsius(C) to
Kelvins(K).

'_diffrn_ambient_temperature' value '-172' was changed
to '101.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_database_code               4312441
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_disorder_assembly
MN1 MN 0.42085(10) 0.95919(10) 0.01799(10) 0.0160(8) Uani 1 0 .
MN2 MN 0.59713(10) 0.94609(10) 0.14205(10) 0.0164(8) Uani 1 0 .
MN3 MN 0.23792(10) 0.94748(10) 0.85083(10) 0.0182(8) Uani 1 0 .
MN4 MN 0.27972(10) 0.77581(10) 0.90339(10) 0.0189(8) Uani 1 0 .
MN5 MN 0.47242(10) 0.76879(10) 0.05636(10) 0.0170(8) Uani 1 0 .
O6 O 0.4745(4) 0.9686(4) 0.8892(5) 0.021(3) Uani 1 0 .
O7 O 0.3213(4) 0.8804(4) 0.9085(5) 0.020(3) Uani 1 0 .
O8 O 0.4941(4) 0.8718(4) 0.0445(5) 0.019(3) Uani 1 0 .
N9 N 0.3558(5) 1.0230(5) 0.1510(6) 0.018(4) Uani 1 0 .
C10 C 0.3507(6) 1.0008(6) 0.2301(8) 0.023(5) Uani 1 0 .
C11 C 0.3268(8) 1.0561(7) 0.3184(8) 0.032(5) Uani 1 0 .
C12 C 0.3115(8) 1.1424(7) 0.3301(9) 0.032(6) Uani 1 0 .
C13 C 0.3144(8) 1.1649(7) 0.2466(9) 0.033(6) Uani 1 0 .
C14 C 0.3353(7) 1.1039(6) 0.1583(7) 0.019(5) Uani 1 0 .
C15 C 0.3369(7) 1.1247(6) 0.0664(8) 0.021(5) Uani 1 0 .
O16 O 0.3473(4) 1.0488(4) -0.0208(5) 0.019(3) Uani 1 0 .
N17 N 0.1514(5) 1.0173(5) -0.2204(6) 0.019(4) Uani 1 0 .
C18 C 0.0797(7) 1.0579(7) -0.1920(8) 0.028(6) Uani 1 0 .
C19 C 0.0219(7) 1.0951(7) -0.2535(9) 0.032(6) Uani 1 0 .
C20 C 0.0321(7) 0.0877(7) 0.6488(9) 0.033(5) Uani 1 0 .
C21 C 0.1026(7) 0.0477(6) 0.6204(8) 0.029(5) Uani 1 0 .
C22 C 0.1632(7) 1.0132(6) -0.3119(8) 0.023(5) Uani 1 0 .
C23 C 0.2442(7) 0.9686(6) 0.6658(8) 0.023(5) Uani 1 0 .
O24 O 0.3033(4) 0.9628(4) 0.7628(5) 0.016(3) Uani 1 0 .
N25 N 0.2268(5) 0.6719(5) 0.9116(7) 0.025(4) Uani 1 0 .
C26 C 0.1834(7) 0.5988(7) -0.1707(9) 0.034(6) Uani 1 0 .
C27 C 0.1491(8) 0.5331(7) -0.1537(10) 0.045(6) Uani 1 0 .
C28 C 0.1616(8) 0.5447(8) 0.9526(10) 0.053(7) Uani 1 0 .
C29 C 0.2045(7) 0.6217(7) 0.0369(9) 0.036(6) Uani 1 0 .
C30 C 0.2385(7) 0.6843(7) 0.0149(8) 0.028(5) Uani 1 0 .
C31 C 0.2841(7) 0.7688(7) 0.0976(8) 0.027(5) Uani 1 0 .
O32 O 0.3330(4) 0.8059(4) 0.0532(5) 0.021(3) Uani 1 0 .
N33 N 0.4435(5) 0.6498(5) 0.0501(6) 0.018(4) Uani 1 0 .
C34 C 0.4510(7) 0.6289(6) 0.1356(7) 0.020(5) Uani 1 0 .
C35 C 0.4246(7) 0.5478(6) 0.1208(8) 0.026(5) Uani 1 0 .
C36 C 0.3899(7) 0.4859(6) 0.0160(9) 0.030(6) Uani 1 0 .
C37 C 0.3829(7) 0.5042(6) -0.0714(8) 0.023(5) Uani 1 0 .
C38 C 0.4097(6) 0.5888(6) 0.9486(8) 0.023(5) Uani 1 0 .
C39 C 0.4087(7) 0.6195(6) -0.1380(8) 0.022(5) Uani 1 0 .
O40 O 0.4122(4) 0.7131(4) 0.9051(5) 0.018(3) Uani 1 0 .
O41 O 0.6806(4) 0.8578(4) 0.1597(5) 0.021(3) Uani 1 0 .
C42 C 0.6768(7) 0.7754(6) 0.1137(8) 0.023(5) Uani 1 0 .
O43 O 0.6061(4) 0.7278(4) 0.0558(5) 0.022(3) Uani 1 0 .
C44 C 0.7640(8) 0.7347(7) 0.1312(11) 0.045(6) Uani 1 0 .
O45 O 0.5633(4) 0.9531(4) 0.2815(5) 0.021(3) Uani 1 0 .
C46 C 0.5381(7) 0.8895(6) 0.2916(8) 0.022(5) Uani 1 0 .
O47 O 0.5091(4) 0.8145(4) 0.2132(5) 0.022(3) Uani 1 0 .
C48 C 0.5364(8) 0.8982(7) 0.3998(8) 0.042(5) Uani 1 0 .
O49 O 0.1692(4) 0.8326(4) -0.2878(5) 0.026(3) Uani 1 0 .
C50 C 0.1930(7) 0.7560(7) 0.6824(8) 0.027(5) Uani 1 0 .
O51 O 0.2348(5) 0.7208(4) -0.2514(5) 0.026(3) Uani 1 0 .
C52 C 0.1716(9) 0.7014(8) -0.4354(9) 0.043(6) Uani 1 0 .
O53 O 0.1698(4) 0.9684(4) 0.9474(5) 0.023(3) Uani 1 0 .
C54 C 0.1456(7) 0.9124(7) 0.9752(8) 0.027(5) Uani 1 0 .
O55 O 0.1556(4) 0.8337(4) -0.0634(6) 0.027(3) Uani 1 0 .
C56 C 0.1022(8) 0.9476(8) 0.0641(10) 0.046(6) Uani 1 0 .
CL57 CL 0.6265(3) 0.5994(2) 0.4134(3) 0.0575(18) Uani 1 0 .
O58 O 0.5759(9) 0.6652(8) 0.3795(9) 0.104(7) Uani 1 0 .
O59 O 0.6753(7) 0.6428(6) 0.5252(6) 0.054(5) Uani 1 0 .
O60 O 0.6874(9) 0.5635(8) 0.3522(9) 0.093(7) Uani 1 0 .
O61 O 0.5672(11) 0.5370(7) 0.3958(13) 0.128(10) Uani 1 0 .
CL62 CL 0.2319(2) 0.8563(2) 0.3654(2) 0.0451(15) Uani 1 0 .
O63 O 0.1973(10) 0.9449(9) 0.4154(11) 0.048(7) Uani 0.6082 0 .
O64 O 0.1740(8) 0.8191(9) 0.2577(10) 0.037(7) Uani 0.6082 0 .
O65 O 0.2239(12) 0.8086(9) 0.4267(11) 0.062(9) Uani 0.6082 0 .
O66 O 0.3198(8) 0.8735(9) 0.3745(12) 0.045(8) Uani 0.6082 0 .
O67 O 0.2632(15) 0.7613(15) 0.3079(17) 0.064(11) Uani 0.3918 0 .
O68 O 0.1713(15) 0.8417(15) 0.4111(17) 0.058(13) Uani 0.3918 0 .
O69 O 0.1954(16) 0.8853(17) 0.2767(17) 0.062(13) Uani 0.3918 0 .
O70 O 0.3124(13) 0.9064(15) 0.4410(16) 0.047(11) Uani 0.3918 0 .
N71 N 0.4463(6) 0.8278(5) -0.2888(7) 0.026(5) Uani 1 0 .
C72 C 0.4434(8) 0.7510(7) -0.2836(9) 0.038(6) Uani 1 0 .
C73 C 0.4387(9) 0.6758(7) -0.3712(9) 0.038(6) Uani 1 0 .
C74 C 0.4394(10) 0.6801(7) 0.5349(10) 0.044(7) Uani 1 0 .
C75 C 0.4379(9) 0.7595(8) 0.5287(9) 0.048(7) Uani 1 0 .
C76 C 0.4431(8) 0.8334(7) -0.3814(9) 0.031(6) Uani 1 0 .
C77 C -0.0852(10) 0.3579(10) -0.2607(12) 0.051(5) Uiso 0.9042 0 .
CL78 CL 0.9372(2) 0.4599(2) 0.8504(3) 0.0431(13) Uiso 0.9042 0 .
CL79 CL 0.0096(4) 0.3175(4) -0.2968(4) 0.031(3) Uiso 0.6358 0 .
CL80 CL 0.0256(14) 0.3164(13) -0.3338(18) 0.019(6) Uiso 0.1232 0 .
CL81 CL 0.0205(13) 0.3211(13) -0.2630(14) 0.017(8) Uiso 0.1453 0 .
C82 C 0.6571(15) 0.5624(14) -0.3060(18) 0.064(6) Uiso 0.72 0 .
CL83 CL 0.6374(3) 0.6351(4) -0.1846(4) 0.021(3) Uiso 0.53 0 .
CL84 CL 0.7077(4) 0.4638(3) -0.2910(4) 0.0272(13) Uiso 0.49 0 .
CL85 CL 0.7318(12) 0.5118(12) 0.6820(15) 0.020(5) Uiso 0.13 0 .
CL86 CL 0.6659(6) 0.6316(6) 0.8305(8) 0.018(4) Uiso 0.29 0 .
C87 C 0.0215(11) 1.2885(11) 0.0906(13) 0.041(5) Uiso 0.7432 0 .
CL88 CL 0.0277(4) 0.3033(4) 0.9790(4) 0.0657(13) Uiso 0.7432 0 .
CL89 CL 0.1057(6) 1.2153(6) 0.1162(6) 0.047(3) Uiso 0.4769 0 .
CL90 CL 0.1068(17) 1.2365(16) 0.1559(19) 0.046(9) Uiso 0.153 0 .
CL91 CL 0.108(2) 1.222(2) 0.079(2) 0.042(10) Uiso 0.1135 0 .
C92 C 0.8827(14) 0.5852(14) 0.5478(17) 0.062(6) Uiso 0.7266 0 .
CL93 CL 0.8744(5) 0.5368(5) 0.6343(6) 0.036(3) Uiso 0.3934 0 .
CL94 CL 0.9764(8) 0.6690(8) 0.6318(10) 0.081(4) Uiso 0.3934 0 .
CL95 CL 0.9361(7) 0.5667(7) 0.4519(8) 0.049(3) Uiso 0.3332 0 .
CL96 CL 0.9403(8) 0.5293(8) 0.6351(10) 0.063(4) Uiso 0.3312 0 .
C97 C 0.929(2) 0.8477(19) 0.582(2) 0.053(9) Uiso 0.5282 0 .
CL98 CL -0.0256(7) 0.8620(7) -0.4098(8) 0.016(3) Uiso 0.2577 0 .
CL99 CL -0.2116(9) 0.8044(8) -0.5453(10) 0.016(3) Uiso 0.1957 0 .
CL100 CL 0.9430(10) 0.8440(10) 0.7205(12) 0.020(4) Uiso 0.1552 0 .
CL101 CL -0.1582(12) 0.7880(11) -0.5227(13) 0.017(4) Uiso 0.1429 0 .
CL102 CL -0.2565(8) 0.8333(8) -0.5793(9) 0.017(3) Uiso 0.204 0 .
CL103 CL -0.045(2) 0.815(2) -0.461(2) 0.030(8) Uiso 0.1008 0 .
O104 O 0.7729(17) 0.6578(16) 0.323(2) 0.033(8) Uiso 0.2983 0 .
H1 H 0.3655 0.9428 0.2247 0.0324 Uiso 1 0 .
H2 H 0.3205 1.0353 0.3703 0.0419 Uiso 1 0 .
H3 H 0.2999 1.185 0.3939 0.0455 Uiso 1 0 .
H4 H 0.3018 1.2226 0.25 0.0437 Uiso 1 0 .
H5 H 0.282 1.1494 0.0409 0.0327 Uiso 1 0 .
H6 H 0.3856 1.1672 0.0908 0.0327 Uiso 1 0 .
H7 H 0.0712 1.0593 -0.1273 0.0393 Uiso 1 0 .
H8 H 0.974 0.1264 0.77 0.0418 Uiso 1 0 .
H9 H 0.9891 0.111 0.6029 0.0403 Uiso 1 0 .
H10 H 0.1116 1.0428 -0.4463 0.0356 Uiso 1 0 .
H11 H 0.2266 0.9112 0.6093 0.0306 Uiso 1 0 .
H12 H 0.2748 0.0004 0.6418 0.0306 Uiso 1 0 .
H13 H 0.1743 0.5919 -0.244 0.0422 Uiso 1 0 .
H14 H 0.119 0.4798 -0.2139 0.0483 Uiso 1 0 .
H15 H 0.1403 0.5002 -0.031 0.0484 Uiso 1 0 .
H16 H 0.211 0.6321 0.1108 0.0414 Uiso 1 0 .
H17 H 0.2408 0.8075 0.121 0.0347 Uiso 1 0 .
H18 H 0.3247 0.7608 0.1591 0.0347 Uiso 1 0 .
H19 H 0.477 0.6723 0.2082 0.031 Uiso 1 0 .
H20 H 0.429 0.5344 0.1817 0.0356 Uiso 1 0 .
H21 H 0.3712 0.4279 0.0043 0.0389 Uiso 1 0 .
H22 H 0.3592 0.4606 0.8553 0.0352 Uiso 1 0 .
H23 H 0.4594 0.6003 0.8377 0.0322 Uiso 1 0 .
H24 H 0.3553 0.5963 0.8013 0.0322 Uiso 1 0 .
H25 H 0.7559 0.6732 0.0938 0.0522 Uiso 1 0 .
H26 H 0.8034 0.7564 0.1057 0.0522 Uiso 1 0 .
H27 H 0.7934 0.7489 0.2069 0.0522 Uiso 1 0 .
H28 H 0.5585 0.9549 0.4523 0.0451 Uiso 1 0 .
H29 H 0.4761 0.8875 0.3957 0.0451 Uiso 1 0 .
H30 H 0.5726 0.8567 0.4209 0.0451 Uiso 1 0 .
H31 H 0.1411 0.7331 -0.4768 0.0497 Uiso 1 0 .
H32 H 0.2248 0.6819 -0.452 0.0497 Uiso 1 0 .
H33 H 0.1331 0.6512 0.5454 0.0497 Uiso 1 0 .
H34 H 0.1434 0.9901 0.1289 0.0519 Uiso 1 0 .
H35 H 0.0496 0.9757 0.0418 0.0519 Uiso 1 0 .
H36 H 0.0869 0.9024 0.0803 0.0519 Uiso 1 0 .
H37 H 0.4448 0.7488 -0.216 0.0418 Uiso 1 0 .
H38 H 0.434 0.6207 0.6325 0.0477 Uiso 1 0 .
H39 H 0.4422 0.6281 -0.5261 0.0558 Uiso 1 0 .
H40 H 0.4333 0.7629 -0.5392 0.0528 Uiso 1 0 .
H41 H 0.4447 0.8901 -0.3838 0.0412 Uiso 1 0 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
MN Mn 0.295 0.729 'International Tables Vol. IV (1974) Table 2.2B'
CL Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B'
O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 MN1 O6 81.1(3) 2_676 . 1_554 no
O6 MN1 O6 81.1(3) 1_554 . 2_676 no
O6 MN1 O7 91.9(3) 1_554 . 1_554 no
O6 MN1 O7 172.4(3) 2_676 . 1_554 no
O6 MN1 O8 97.1(3) 1_554 . . no
O6 MN1 O8 82.6(3) 2_676 . . no
O6 MN1 O16 78.1(2) 1_554 . . no
O6 MN1 O16 97.5(3) 2_676 . . no
O6 MN1 N9 149.5(3) 1_554 . . no
O6 MN1 N9 88.8(3) 2_676 . . no
O7 MN1 O8 95.5(3) 1_554 . . no
O7 MN1 O16 83.8(3) 1_554 . . no
O7 MN1 N9 98.7(3) 1_554 . . no
O8 MN1 O16 175.1(3) . . . no
O8 MN1 N9 110.2(3) . . . no
O16 MN1 N9 74.7(3) . . . no
O6 MN2 O8 82.9(3) 2_676 . . no
O6 MN2 O16 83.4(3) 2_676 . 2_675 no
O6 MN2 O24 88.9(3) 2_676 . 2_676 no
O6 MN2 O41 171.4(3) 2_676 . . no
O6 MN2 O45 99.0(3) 2_676 . . no
O8 MN2 O16 97.5(3) . . 2_675 no
O8 MN2 O24 171.7(3) . . 2_676 no
O8 MN2 O41 98.7(3) . . . no
O8 MN2 O45 92.1(3) . . . no
O16 MN2 O24 79.9(2) 2_675 . 2_676 no
O16 MN2 O41 88.1(3) 2_675 . . no
O16 MN2 O45 170.4(2) 2_675 . . no
O24 MN2 O41 89.1(3) 2_676 . . no
O24 MN2 O45 90.8(3) 2_676 . . no
O41 MN2 O45 89.3(3) . . . no
O7 MN3 O16 77.7(3) . . 1_556 no
O7 MN3 O24 96.4(3) . . . no
O7 MN3 O49 91.2(3) . . 1_556 no
O7 MN3 O53 95.8(3) . . . no
O7 MN3 N17 175.9(3) . . 1_556 no
O16 MN3 O24 79.2(2) 1_556 . . no
O16 MN3 O49 161.7(3) 1_556 . 1_556 no
O16 MN3 O53 91.9(3) 1_556 . . no
O16 MN3 N17 102.9(3) 1_556 . 1_556 no
O24 MN3 O49 87.8(3) . . 1_556 no
O24 MN3 O53 163.0(3) . . . no
O24 MN3 N17 79.8(3) . . 1_556 no
O49 MN3 O53 103.7(3) 1_556 . . no
O49 MN3 N17 87.1(3) 1_556 . 1_556 no
O53 MN3 N17 88.2(3) . . 1_556 no
O7 MN4 O32 94.4(3) . . 1_556 no
O7 MN4 O40 94.4(3) . . . no
O7 MN4 O51 95.0(3) . . 1_556 no
O7 MN4 O55 91.8(3) . . 1_556 no
O7 MN4 N25 172.7(3) . . . no
O32 MN4 O40 80.1(3) 1_556 . . no
O32 MN4 O51 167.5(3) 1_556 . 1_556 no
O32 MN4 O55 88.1(3) 1_556 . 1_556 no
O32 MN4 N25 81.8(3) 1_556 . . no
O40 MN4 O51 90.9(3) . . 1_556 no
O40 MN4 O55 167.1(2) . . 1_556 no
O40 MN4 N25 91.1(3) . . . no
O51 MN4 O55 99.9(3) 1_556 . 1_556 no
O51 MN4 N25 89.8(3) 1_556 . . no
O55 MN4 N25 81.9(3) 1_556 . . no
O8 MN5 O32 89.1(3) . . . no
O8 MN5 O40 91.5(3) . . 1_554 no
O8 MN5 O43 92.5(3) . . . no
O8 MN5 O47 97.6(3) . . . no
O8 MN5 N33 173.3(3) . . . no
O32 MN5 O40 80.8(3) . . 1_554 no
O32 MN5 O43 177.9(2) . . . no
O32 MN5 O47 89.1(3) . . . no
O32 MN5 N33 90.7(3) . . . no
O40 MN5 O43 97.8(3) 1_554 . . no
O40 MN5 O47 166.4(3) 1_554 . . no
O40 MN5 N33 81.9(3) 1_554 . . no
O43 MN5 O47 92.0(3) . . . no
O43 MN5 N33 87.5(3) . . . no
O47 MN5 N33 89.1(3) . . . no
O58 CL57 O59 106.5(6) . . . no
O58 CL57 O60 109.7(8) . . . no
O58 CL57 O61 107.9(10) . . . no
O59 CL57 O60 110.3(7) . . . no
O59 CL57 O61 111.5(9) . . . no
O60 CL57 O61 110.7(8) . . . no
O63 CL62 O64 105.1(8) . . . no
O63 CL62 O65 105.9(9) . . . no
O63 CL62 O66 105.5(8) . . . no
O63 CL62 O67 177.0(10) . . . no
O63 CL62 O68 75.0(12) . . . no
O63 CL62 O69 74.6(11) . . . no
O63 CL62 O70 78.3(11) . . . no
O64 CL62 O65 111.8(8) . . . no
O64 CL62 O66 113.6(8) . . . no
O64 CL62 O67 72.1(9) . . . no
O64 CL62 O68 95.5(11) . . . no
O64 CL62 O69 44.2(10) . . . no
O64 CL62 O70 148.7(9) . . . no
O65 CL62 O66 114.0(9) . . . no
O65 CL62 O67 74.6(10) . . . no
O65 CL62 O68 40.6(10) . . . no
O65 CL62 O69 152.0(12) . . . no
O65 CL62 O70 96.6(10) . . . no
O66 CL62 O67 76.9(9) . . . no
O66 CL62 O68 149.0(11) . . . no
O66 CL62 O69 92.2(11) . . . no
O66 CL62 O70 38.6(8) . . . no
O67 CL62 O68 104.0(12) . . . no
O67 CL62 O69 103.6(12) . . . no
O67 CL62 O70 104.7(12) . . . no
O68 CL62 O69 117.0(14) . . . no
O68 CL62 O70 115.1(12) . . . no
O69 CL62 O70 110.7(13) . . . no
CL80 CL79 CL81 136(4) . . . no
CL80 CL79 C77 135(2) . . . no
CL81 CL79 C77 83(3) . . . no
CL79 CL80 CL81 17.4(18) . . . no
CL79 CL80 C77 33.2(17) . . . no
CL81 CL80 C77 48.1(15) . . . no
CL79 CL81 CL80 26(3) . . . no
CL79 CL81 C77 83(3) . . . no
CL80 CL81 C77 106.4(18) . . . no
CL86 CL83 C82 83.1(19) 1_554 . . no
CL85 CL84 C82 50.1(12) 1_554 . . no
CL84 CL85 C82 91.5(15) 1_556 . 1_556 no
CL83 CL86 C82 82.7(19) 1_556 . 1_556 no
CL91 CL88 C87 45.8(9) 1_546 . 1_546 no
CL90 CL89 CL91 131(5) . . . no
CL90 CL89 C87 78(3) . . . no
CL91 CL89 C87 71(4) . . . no
CL89 CL90 CL91 26(3) . . . no
CL89 CL90 C87 85(3) . . . no
CL91 CL90 C87 70(2) . . . no
CL88 CL91 CL89 136(4) 1_564 . . no
CL88 CL91 CL90 121(3) 1_564 . . no
CL88 CL91 C87 46.8(9) 1_564 . . no
CL89 CL91 CL90 23(3) . . . no
CL89 CL91 C87 89(4) . . . no
CL90 CL91 C87 76(2) . . . no
CL96 CL93 C92 76.8(11) . . . no
CL95 CL94 C92 47.4(7) . . . no
CL94 CL95 C92 50.9(8) . . . no
CL93 CL96 C92 69.8(10) . . . no
CL100 CL98 CL101 87.3(7) 1_454 . . no
CL100 CL98 CL103 101(2) 1_454 . . no
CL100 CL98 C97 60(3) 1_454 . 1_454 no
CL101 CL98 CL103 40(2) . . . no
CL101 CL98 C97 30(3) . . 1_454 no
CL103 CL98 C97 65(3) . . 1_454 no
CL101 CL99 CL102 157(2) . . . no
CL101 CL99 O104 79.4(15) . . 1_454 no
CL101 CL99 C97 35.2(15) . . 1_454 no
CL102 CL99 O104 105.1(13) . . 1_454 no
CL102 CL99 C97 133.9(14) . . 1_454 no
O104 CL99 C97 114.6(11) 1_454 . 1_454 no
CL98 CL100 C97 18.9(9) 1_656 . . no
CL98 CL101 CL99 132.8(17) . . . no
CL98 CL101 CL102 126.0(9) . . . no
CL98 CL101 CL103 18.3(11) . . . no
CL98 CL101 O104 144.1(11) . . 1_454 no
CL98 CL101 C97 12.8(11) . . 1_454 no
CL99 CL101 CL102 11.8(11) . . . no
CL99 CL101 CL103 149(2) . . . no
CL99 CL101 O104 79.7(15) . . 1_454 no
CL99 CL101 C97 127(2) . . 1_454 no
CL102 CL101 CL103 139.4(14) . . . no
CL102 CL101 O104 82.7(10) . . 1_454 no
CL102 CL101 C97 123.3(14) . . 1_454 no
CL103 CL101 O104 125.9(15) . . 1_454 no
CL103 CL101 C97 28.8(13) . . 1_454 no
O104 CL101 C97 152.9(16) 1_454 . 1_454 no
CL99 CL102 CL101 10.8(10) . . . no
CL98 CL103 CL101 121(3) . . . no
CL98 CL103 C97 52(3) . . 1_454 no
CL101 CL103 C97 73(3) . . 1_454 no
MN1 O6 MN1 98.9(3) 2_676 . 1_556 no
MN1 O6 MN1 98.9(3) 1_556 . 2_676 no
MN1 O6 MN2 99.1(3) 1_556 . 2_676 no
MN1 O6 MN2 97.7(3) 2_676 . 2_676 no
MN1 O7 MN3 106.7(3) 1_556 . . no
MN1 O7 MN4 127.6(3) 1_556 . . no
MN3 O7 MN4 118.9(3) . . . no
MN1 O8 MN2 96.7(3) . . . no
MN1 O8 MN5 134.0(4) . . . no
MN2 O8 MN5 119.8(3) . . . no
MN1 O16 MN2 99.4(3) . . 2_675 no
MN1 O16 MN3 91.8(2) . . 1_554 no
MN1 O16 C15 117.0(5) . . . no
MN2 O16 MN3 91.9(2) 2_675 . 1_554 no
MN2 O16 C15 122.9(5) 2_675 . . no
MN3 O16 C15 126.6(6) 1_554 . . no
MN2 O24 MN3 108.9(3) 2_676 . . no
MN2 O24 C23 118.8(5) 2_676 . . no
MN3 O24 C23 112.2(5) . . . no
MN4 O32 MN5 99.1(3) 1_554 . . no
MN4 O32 C31 113.7(6) 1_554 . . no
MN5 O32 C31 119.8(5) . . . no
MN4 O40 MN5 97.3(3) . . 1_556 no
MN4 O40 C39 117.0(5) . . 1_556 no
MN5 O40 C39 114.5(5) 1_556 . 1_556 no
MN2 O41 C42 134.3(6) . . . no
MN5 O43 C42 124.1(6) . . . no
MN2 O45 C46 124.5(6) . . . no
MN5 O47 C46 135.6(6) . . . no
MN3 O49 C50 129.0(6) 1_554 . 1_554 no
MN4 O51 C50 127.3(6) 1_554 . 1_554 no
MN3 O53 C54 126.2(6) . . . no
MN4 O55 C54 125.1(6) 1_554 . 1_554 no
CL62 O63 O68 49.3(8) . . . no
CL62 O63 O69 51.3(9) . . . no
CL62 O63 O70 48.3(8) . . . no
O68 O63 O69 85.6(12) . . . no
O68 O63 O70 81.5(11) . . . no
O69 O63 O70 80.6(11) . . . no
CL62 O64 O67 59.1(9) . . . no
CL62 O64 O69 70.8(13) . . . no
O67 O64 O69 112.8(17) . . . no
CL62 O65 O67 56.9(8) . . . no
CL62 O65 O68 67.6(14) . . . no
O67 O65 O68 109.9(18) . . . no
CL62 O66 O67 56.8(9) . . . no
CL62 O66 O70 72.4(15) . . . no
O67 O66 O70 113.6(18) . . . no
CL62 O67 O64 48.8(8) . . . no
CL62 O67 O65 48.5(8) . . . no
CL62 O67 O66 46.4(7) . . . no
O64 O67 O65 80.9(12) . . . no
O64 O67 O66 79.8(11) . . . no
O65 O67 O66 79.2(11) . . . no
CL62 O68 O63 55.7(9) . . . no
CL62 O68 O65 71.8(15) . . . no
O63 O68 O65 114.3(19) . . . no
CL62 O69 O63 54.1(8) . . . no
CL62 O69 O64 65.0(13) . . . no
O63 O69 O64 104.1(17) . . . no
CL62 O70 O63 53.4(8) . . . no
CL62 O70 O66 69.0(16) . . . no
O63 O70 O66 108.0(18) . . . no
CL99 O104 CL101 20.9(5) 1_656 . 1_656 no
MN1 N9 C10 131.7(6) . . . no
MN1 N9 C14 109.5(6) . . . no
C10 N9 C14 117.6(8) . . . no
MN3 N17 C18 127.2(7) 1_554 . . no
MN3 N17 C22 113.2(6) 1_554 . . no
C18 N17 C22 119.2(8) . . . no
MN4 N25 C26 127.8(7) . . 1_556 no
MN4 N25 C30 111.9(6) . . 1_556 no
C26 N25 C30 120.3(8) 1_556 . 1_556 no
MN5 N33 C34 127.1(6) . . . no
MN5 N33 C38 113.7(6) . . 1_554 no
C34 N33 C38 119.2(8) . . 1_554 no
C72 N71 C76 120.9(9) . . . no
N9 C10 C11 124.1(9) . . . no
C10 C11 C12 118.4(9) . . . no
C11 C12 C13 117.5(9) . . . no
C12 C13 C14 120.1(10) . . . no
N9 C14 C13 122.2(9) . . . no
N9 C14 C15 116.2(8) . . . no
C13 C14 C15 121.7(9) . . . no
O16 C15 C14 111.1(8) . . . no
N17 C18 C19 120.9(9) . . . no
C18 C19 C20 119.7(9) . . 1_564 no
C19 C20 C21 119.5(9) 1_546 . . no
C20 C21 C22 119.2(10) . . 1_546 no
N17 C22 C21 121.3(9) . . 1_564 no
N17 C22 C23 114.7(8) . . 1_554 no
C21 C22 C23 124.0(9) 1_564 . 1_554 no
O24 C23 C22 109.1(8) . . 1_556 no
N25 C26 C27 121.9(10) 1_554 . . no
C26 C27 C28 118.3(10) . . 1_554 no
C27 C28 C29 119.2(10) 1_556 . 1_556 no
C28 C29 C30 119.8(10) 1_554 . . no
N25 C30 C29 120.4(9) 1_554 . . no
N25 C30 C31 115.0(9) 1_554 . . no
C29 C30 C31 124.5(10) . . . no
O32 C31 C30 109.7(8) . . . no
N33 C34 C35 121.6(9) . . . no
C34 C35 C36 118.4(9) . . . no
C35 C36 C37 121.4(9) . . . no
C36 C37 C38 117.6(9) . . 1_554 no
N33 C38 C37 121.7(9) 1_556 . 1_556 no
N33 C38 C39 113.7(8) 1_556 . 1_556 no
C37 C38 C39 124.6(9) 1_556 . 1_556 no
O40 C39 C38 109.6(8) 1_554 . 1_554 no
O41 C42 O43 124.6(9) . . . no
O41 C42 C44 116.3(9) . . . no
O43 C42 C44 119.1(9) . . . no
O45 C46 O47 124.6(9) . . . no
O45 C46 C48 119.8(9) . . . no
O47 C46 C48 115.6(9) . . . no
O49 C50 O51 123.8(9) 1_556 . 1_556 no
O49 C50 C52 119.1(9) 1_556 . 1_556 no
O51 C50 C52 117.2(9) 1_556 . 1_556 no
O53 C54 O55 125.1(9) . . 1_556 no
O53 C54 C56 116.1(9) . . 1_556 no
O55 C54 C56 118.8(9) 1_556 . 1_556 no
N71 C72 C73 121.0(10) . . . no
C72 C73 C74 119.1(10) . . 1_554 no
C73 C74 C75 119.3(10) 1_556 . . no
C74 C75 C76 119.5(11) . . 1_556 no
N71 C76 C75 119.9(10) . . 1_554 no
CL78 C77 CL79 113.4(9) 1_454 . . no
CL78 C77 CL80 114.8(9) 1_454 . . no
CL78 C77 CL81 104.8(10) 1_454 . . no
CL79 C77 CL80 11.7(6) . . . no
CL79 C77 CL81 14.3(6) . . . no
CL80 C77 CL81 25.4(7) . . . no
CL83 C82 CL84 111.1(11) . . . no
CL83 C82 CL85 128.8(16) . . 1_554 no
CL83 C82 CL86 14.2(3) . . 1_554 no
CL84 C82 CL85 38.4(9) . . 1_554 no
CL84 C82 CL86 101.8(11) . . 1_554 no
CL85 C82 CL86 114.8(16) 1_554 . 1_554 no
CL88 C87 CL89 106.6(9) 1_564 . . no
CL88 C87 CL90 120.0(12) 1_564 . . no
CL88 C87 CL91 87.4(13) 1_564 . . no
CL89 C87 CL90 17.0(7) . . . no
CL89 C87 CL91 19.2(10) . . . no
CL90 C87 CL91 34.2(12) . . . no
CL93 C92 CL94 104.3(11) . . . no
CL93 C92 CL95 137.4(14) . . . no
CL93 C92 CL96 33.4(6) . . . no
CL94 C92 CL95 81.7(10) . . . no
CL94 C92 CL96 84.8(10) . . . no
CL95 C92 CL96 108.4(12) . . . no
CL98 C97 CL99 143(3) 1_656 . 1_656 no
CL98 C97 CL100 101(3) 1_656 . . no
CL98 C97 CL101 137(3) 1_656 . 1_656 no
CL98 C97 CL103 63(3) 1_656 . 1_656 no
CL99 C97 CL100 115.9(15) 1_656 . . no
CL99 C97 CL101 17.5(7) 1_656 . 1_656 no
CL99 C97 CL103 93(3) 1_656 . 1_656 no
CL100 C97 CL101 116.7(18) . . 1_656 no
CL100 C97 CL103 123(3) . . 1_656 no
CL101 C97 CL103 78(3) 1_656 . 1_656 no
N9 C10 H1 117.4(9) . . . no
C11 C10 H1 118.5(10) . . . no
C10 C11 H2 120.4(10) . . . no
C12 C11 H2 121.2(10) . . . no
C11 C12 H3 121.5(10) . . . no
C13 C12 H3 121.1(11) . . . no
C12 C13 H4 120.2(10) . . . no
C14 C13 H4 119.8(10) . . . no
O16 C15 H5 109.3(8) . . . no
O16 C15 H6 109.4(8) . . . no
C14 C15 H5 109.7(9) . . . no
C14 C15 H6 109.5(9) . . . no
H5 C15 H6 107.8(9) . . . no
N17 C18 H7 118.5(10) . . . no
C19 C18 H7 120.6(10) . . . no
C18 C19 H8 119.8(11) . . 1_464 no
C20 C19 H8 120.4(11) 1_564 . 1_464 no
C19 C20 H9 120.0(10) 1_546 . 1_455 no
C21 C20 H9 120.5(11) . . 1_455 no
C20 C21 H10 120.7(10) . . 1_546 no
C22 C21 H10 120.0(10) 1_546 . 1_546 no
O24 C23 H11 109.7(8) . . . no
O24 C23 H12 109.8(8) . . 1_565 no
C22 C23 H11 110.2(9) 1_556 . . no
C22 C23 H12 110.4(9) 1_556 . 1_565 no
H11 C23 H12 107.6(9) . . 1_565 no
N25 C26 H13 119.0(10) 1_554 . . no
C27 C26 H13 119.0(10) . . . no
C26 C27 H14 121.2(12) . . . no
C28 C27 H14 120.5(11) 1_554 . . no
C27 C28 H15 121.6(12) 1_556 . 1_556 no
C29 C28 H15 119.2(11) 1_556 . 1_556 no
C28 C29 H16 120.4(10) 1_554 . . no
C30 C29 H16 119.9(11) . . . no
O32 C31 H17 109.8(8) . . . no
O32 C31 H18 109.7(9) . . . no
C30 C31 H17 109.8(9) . . . no
C30 C31 H18 109.6(9) . . . no
H17 C31 H18 108.2(10) . . . no
N33 C34 H19 118.9(9) . . . no
C35 C34 H19 119.4(9) . . . no
C34 C35 H20 120.7(10) . . . no
C36 C35 H20 120.8(9) . . . no
C35 C36 H21 119.3(10) . . . no
C37 C36 H21 119.2(11) . . . no
C36 C37 H22 121.3(10) . . 1_554 no
C38 C37 H22 121.1(10) 1_554 . 1_554 no
O40 C39 H23 109.0(8) 1_554 . 1_554 no
O40 C39 H24 109.4(8) 1_554 . 1_554 no
C38 C39 H23 110.3(9) 1_554 . 1_554 no
C38 C39 H24 110.2(9) 1_554 . 1_554 no
H23 C39 H24 108.3(9) 1_554 . 1_554 no
C42 C44 H25 111.5(11) . . . no
C42 C44 H26 110.0(11) . . . no
C42 C44 H27 110.5(11) . . . no
H25 C44 H26 108.3(12) . . . no
H25 C44 H27 108.9(12) . . . no
H26 C44 H27 107.6(12) . . . no
C46 C48 H28 110.1(10) . . . no
C46 C48 H29 109.9(10) . . . no
C46 C48 H30 109.8(10) . . . no
H28 C48 H29 109.2(12) . . . no
H28 C48 H30 109.4(11) . . . no
H29 C48 H30 108.5(11) . . . no
C50 C52 H31 110.6(11) 1_554 . . no
C50 C52 H32 110.4(10) 1_554 . . no
C50 C52 H33 109.1(11) 1_554 . 1_554 no
H31 C52 H32 109.8(12) . . . no
H31 C52 H33 108.5(12) . . 1_554 no
H32 C52 H33 108.5(12) . . 1_554 no
C54 C56 H34 109.7(10) 1_554 . . no
C54 C56 H35 110.0(10) 1_554 . . no
C54 C56 H36 110.8(11) 1_554 . . no
H34 C56 H35 107.9(12) . . . no
H34 C56 H36 108.8(12) . . . no
H35 C56 H36 109.7(12) . . . no
N71 C72 H37 119.2(11) . . . no
C73 C72 H37 119.8(11) . . . no
C72 C73 H38 120.4(11) . . 1_554 no
C74 C73 H38 120.5(11) 1_554 . 1_554 no
C73 C74 H39 120.8(12) 1_556 . 1_556 no
C75 C74 H39 119.8(12) . . 1_556 no
C74 C75 H40 120.0(12) . . 1_556 no
C76 C75 H40 120.5(12) 1_556 . 1_556 no
N71 C76 H41 119.7(10) . . . no
C75 C76 H41 120.3(11) 1_554 . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
MN1 O6 1.875(6) . 2_676 no
CL83 C82 1.78(2) . . no
MN1 O6 2.314(6) . 1_554 no
CL84 CL85 1.152(19) . 1_554 no
MN1 O7 1.921(6) . 1_554 no
CL84 C82 1.86(2) . . no
MN1 O8 1.892(6) . . no
CL85 C82 1.42(3) . 1_556 no
MN1 O16 1.987(6) . . no
CL86 C82 1.78(2) . 1_556 no
MN1 N9 2.297(8) . . no
CL88 CL91 2.38(3) . 1_546 no
MN2 O6 1.873(6) . 2_676 no
CL88 C87 1.735(17) . 1_546 no
MN2 O8 1.885(6) . . no
CL89 CL90 0.53(2) . . no
MN2 O16 2.205(6) . 2_675 no
CL89 CL91 0.59(3) . . no
MN2 O24 1.982(6) . 2_676 no
CL89 C87 1.802(19) . . no
MN2 O41 1.958(6) . . no
CL90 CL91 1.02(3) . . no
MN2 O45 2.173(6) . . no
CL90 C87 1.77(3) . . no
MN3 O7 1.880(6) . . no
CL91 C87 1.71(4) . . no
MN3 O16 2.253(6) . 1_556 no
CL93 CL96 1.036(13) . . no
MN3 O24 1.956(6) . . no
CL93 C92 1.76(2) . . no
MN3 O49 2.155(7) . 1_556 no
CL94 CL95 2.343(16) . . no
MN3 O53 1.920(6) . . no
CL94 C92 1.84(2) . . no
MN3 N17 2.030(8) . 1_556 no
CL95 C92 1.74(2) . . no
MN4 O7 1.882(6) . . no
CL96 C92 1.83(2) . . no
MN4 O32 1.883(7) . 1_556 no
CL98 CL100 2.200(18) . 1_454 no
MN4 O40 2.276(6) . . no
CL98 CL101 2.25(2) . . no
MN4 O51 1.914(7) . 1_556 no
CL98 CL103 0.83(3) . . no
MN4 O55 2.233(7) . 1_556 no
CL98 C97 0.73(3) . 1_454 no
MN4 N25 2.044(8) . . no
CL99 CL101 0.869(17) . . no
MN5 O8 1.869(6) . . no
CL99 CL102 0.946(14) . . no
MN5 O32 2.238(7) . . no
CL99 O104 2.39(3) . 1_454 no
MN5 O40 1.898(6) . 1_554 no
CL99 C97 2.30(3) . 1_454 no
MN5 O43 2.178(7) . . no
CL100 C97 1.94(3) . . no
MN5 O47 1.940(6) . . no
CL101 CL102 1.78(2) . . no
MN5 N33 2.042(8) . . no
CL101 CL103 1.71(3) . . no
CL57 O58 1.469(11) . . no
CL101 O104 2.39(3) . 1_454 no
CL57 O59 1.418(9) . . no
CL101 C97 1.67(3) . 1_454 no
CL57 O60 1.447(11) . . no
CL103 C97 0.84(3) . 1_454 no
CL57 O61 1.343(13) . . no
O16 C15 1.426(11) . . no
CL62 O63 1.524(14) . . no
O24 C23 1.432(11) . . no
CL62 O64 1.408(12) . . no
O32 C31 1.440(11) . . no
CL62 O65 1.436(13) . . no
O40 C39 1.441(11) . 1_556 no
CL62 O66 1.390(13) . . no
O41 C42 1.269(11) . . no
CL62 O67 1.61(2) . . no
O43 C42 1.248(11) . . no
CL62 O68 1.397(19) . . no
O45 C46 1.242(11) . . no
CL62 O69 1.47(2) . . no
O47 C46 1.290(11) . . no
CL62 O70 1.42(2) . . no
O49 C50 1.259(12) . 1_554 no
CL78 C77 1.765(15) . 1_656 no
O51 C50 1.291(12) . 1_554 no
CL79 CL80 0.65(2) . . no
O53 C54 1.277(12) . . no
CL79 CL81 0.435(16) . . no
O55 C54 1.235(12) . 1_554 no
CL79 C77 1.744(16) . . no
O63 O68 1.78(3) . . no
CL80 CL81 1.01(3) . . no
O63 O69 1.81(3) . . no
CL80 C77 2.25(3) . . no
O63 O70 1.86(3) . . no
CL81 C77 1.75(3) . . no
O64 O67 1.78(3) . . no
CL83 CL86 0.442(9) . 1_554 no
O64 O69 1.08(3) . . no
O65 O67 1.85(3) . . no
O65 O68 0.98(2) . . no
O66 O67 1.87(3) . . no
O66 O70 0.93(2) . . no
N9 C10 1.346(12) . . no
N9 C14 1.348(12) . . no
N17 C18 1.372(13) . . no
N17 C22 1.349(13) . . no
N25 C26 1.339(13) . 1_556 no
N25 C30 1.350(13) . 1_556 no
N33 C34 1.365(12) . . no
N33 C38 1.346(12) . 1_554 no
N71 C72 1.328(13) . . no
N71 C76 1.344(13) . . no
C10 C11 1.382(14) . . no
C11 C12 1.408(15) . . no
C12 C13 1.399(15) . . no
C13 C14 1.391(14) . . no
C14 C15 1.492(14) . . no
C18 C19 1.357(15) . . no
C19 C20 1.407(15) . 1_564 no
C20 C21 1.353(15) . . no
C21 C22 1.400(14) . 1_546 no
C22 C23 1.497(14) . 1_554 no
C26 C27 1.394(15) . . no
C27 C28 1.395(16) . 1_554 no
C28 C29 1.386(16) . 1_556 no
C29 C30 1.393(14) . . no
C30 C31 1.474(14) . . no
C34 C35 1.365(14) . . no
C35 C36 1.383(15) . . no
C36 C37 1.367(15) . . no
C37 C38 1.399(14) . 1_554 no
C38 C39 1.512(13) . 1_556 no
C42 C44 1.489(15) . . no
C46 C48 1.497(14) . . no
C50 C52 1.488(15) . 1_556 no
C54 C56 1.526(15) . 1_556 no
C72 C73 1.360(15) . . no
C73 C74 1.371(16) . 1_554 no
C74 C75 1.372(17) . . no
C75 C76 1.365(16) . 1_556 no
C10 H1 0.967(9) . . no
C11 H2 0.966(10) . . no
C12 H3 0.969(10) . . no
C13 H4 0.964(11) . . no
C15 H5 0.961(10) . . no
C15 H6 0.959(10) . . no
C18 H7 0.963(10) . . no
C19 H8 0.964(10) . 1_464 no
C20 H9 0.963(10) . 1_455 no
C21 H10 0.976(10) . 1_546 no
C23 H11 0.963(9) . . no
C23 H12 0.959(9) . 1_565 no
C26 H13 0.966(11) . . no
C27 H14 0.970(12) . . no
C28 H15 0.974(10) . 1_556 no
C29 H16 0.966(11) . . no
C31 H17 0.958(10) . . no
C31 H18 0.957(10) . . no
C34 H19 0.965(9) . . no
C35 H20 0.961(10) . . no
C36 H21 0.971(9) . . no
C37 H22 0.969(10) . 1_554 no
C39 H23 0.959(10) . 1_554 no
C39 H24 0.955(10) . 1_554 no
C44 H25 0.949(12) . . no
C44 H26 0.965(13) . . no
C44 H27 0.958(13) . . no
C48 H28 0.946(11) . . no
C48 H29 0.958(12) . . no
C48 H30 0.954(12) . . no
C52 H31 0.948(12) . . no
C52 H32 0.948(13) . . no
C52 H33 0.964(12) . 1_554 no
C56 H34 0.965(13) . . no
C56 H35 0.954(12) . . no
C56 H36 0.944(12) . . no
C72 H37 0.971(11) . . no
C73 H38 0.958(11) . 1_554 no
C74 H39 0.966(11) . 1_556 no
C75 H40 0.970(12) . 1_556 no
C76 H41 0.969(11) . . no
