#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/75/4317542.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_4317542
loop_
_publ_author_name
'Guillem Aromí'
'Sumit Bhaduri'
'Pau Artús'
'Kirsten Folting'
'George Christou'
_publ_section_title
;
 Bridging Nitrate Groups in [Mn4O3(NO3)(O2CMe)3(R2dbm)3] (R = H, Et) and
 [Mn4O2(NO3)(O2CEt)6(bpy)2](ClO4): Acidolysis Routes to Tetranuclear
 Manganese Carboxylate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              805
_journal_page_last               817
_journal_paper_doi               10.1021/ic0105617
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C67 H74 Cl8 Mn4 N O18'
_chemical_formula_weight         1684.69
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.1 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.110(3)
_cell_length_b                   22.183(3)
_cell_length_c                   15.958(2)
_cell_measurement_reflns_used    270
_cell_measurement_temperature    105.
_cell_measurement_theta_max      13.16
_cell_measurement_theta_min      7.69
_cell_volume                     7472.9(17)
_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      105.
_diffrn_measured_fraction_theta_full 0
_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_av_R_equivalents  0.076
_diffrn_reflns_number            10153
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         24.9992
_diffrn_reflns_theta_min         3.09088
_diffrn_standards_decay_%        8.8
_diffrn_standards_interval_count 200
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.0128
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3452
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.2794E-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   1.7778
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         5410
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.0671
_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         0.0735
_reflns_number_gt                3655
_reflns_number_total             5410
_reflns_threshold_expression     F²>2.33σ(F²)
_cod_data_source_file            ic0105617_1.cif
_cod_data_source_block           MSC96141
_cod_original_cell_volume        7472.4(17)
_cod_original_formula_sum        'C67 H74 Cl8 Mn4 N1 O18'
_cod_database_code               4317542
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+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 0.71144(10) 0.36739(10) 0.42492(10) 0.0272(8) Uani 1 0 .
MN2 MN 0.83855(10) 0.33268(10) 0.43688(10) 0.0283(8) Uani 1 0 .
MN3 MN 0.75758(10) 0.39622(10) 0.58378(10) 0.0277(8) Uani 1 0 .
MN4 MN 0.71825(10) 0.26402(10) 0.52244(10) 0.0288(8) Uani 1 0 .
O5 O 0.7857(4) 0.3993(4) 0.4678(5) 0.028(4) Uani 1 0 .
O6 O 0.6918(4) 0.3470(4) 0.5341(6) 0.031(4) Uani 1 0 .
O7 O 0.7564(4) 0.2946(4) 0.4209(6) 0.033(4) Uani 1 0 .
O8 O 0.8128(4) 0.3050(4) 0.5716(6) 0.028(4) Uani 1 0 .
O9 O 0.7315(4) 0.3892(5) 0.3122(6) 0.034(4) Uani 1 0 .
C10 C 0.7850(7) 0.3816(8) 0.2758(9) 0.038(7) Uani 1 0 .
O11 O 0.8337(5) 0.3613(5) 0.3077(6) 0.032(4) Uani 1 0 .
C12 C 0.7881(8) 0.3981(8) 0.1823(10) 0.043(7) Uani 1 0 .
O13 O 0.6331(4) 0.3336(5) 0.3811(6) 0.034(4) Uani 1 0 .
C14 C 0.6106(7) 0.2823(8) 0.3987(10) 0.039(7) Uani 1 0 .
O15 O 0.6353(4) 0.2453(5) 0.4507(7) 0.042(4) Uani 1 0 .
C16 C 0.5481(9) 0.2668(9) 0.3583(12) 0.057(8) Uani 1 0 .
O17 O 0.6691(4) 0.4442(4) 0.4314(6) 0.032(4) Uani 1 0 .
C18 C 0.6730(6) 0.4821(7) 0.4952(10) 0.035(7) Uani 1 0 .
O19 O 0.7021(4) 0.4743(4) 0.5598(6) 0.030(4) Uani 1 0 .
C20 C 0.6398(7) 0.5411(8) 0.4816(11) 0.045(7) Uani 1 0 .
O21 O 0.8871(4) 0.2625(4) 0.4145(6) 0.032(4) Uani 1 0 .
C22 C 0.9484(6) 0.2564(7) 0.4135(9) 0.030(6) Uani 1 0 .
C23 C 0.9897(6) 0.3025(7) 0.4345(9) 0.029(6) Uani 1 0 .
C24 C 0.9722(6) 0.3606(8) 0.4560(10) 0.036(6) Uani 1 0 .
O25 O 0.9132(4) 0.3774(4) 0.4588(6) 0.033(4) Uani 1 0 .
C26 C 0.9718(7) 0.2000(7) 0.3778(10) 0.036(6) Uani 1 0 .
C27 C 0.9341(7) 0.1669(7) 0.3203(10) 0.039(7) Uani 1 0 .
C28 C 0.9556(8) 0.1172(7) 0.2810(10) 0.040(7) Uani 1 0 .
C29 C 1.0147(7) 0.0943(8) 0.2983(10) 0.039(7) Uani 1 0 .
C30 C 1.0519(7) 0.1251(7) 0.3536(11) 0.040(7) Uani 1 0 .
C31 C 1.0301(6) 0.1751(7) 0.3951(9) 0.035(6) Uani 1 0 .
C32 C 1.0378(8) 0.0394(8) 0.2450(12) 0.047(7) Uani 1 0 .
C33 C 1.0830(9) 0.0008(8) 0.2910(12) 0.052(8) Uani 1 0 .
C34 C 1.0170(6) 0.4097(7) 0.4656(8) 0.026(6) Uani 1 0 .
C35 C 1.0002(6) 0.4683(7) 0.4486(9) 0.033(6) Uani 1 0 .
C36 C 1.0386(8) 0.5151(8) 0.4547(10) 0.043(7) Uani 1 0 .
C37 C 1.1036(8) 0.5052(7) 0.4838(11) 0.046(7) Uani 1 0 .
C38 C 1.1206(7) 0.4477(8) 0.5013(10) 0.044(7) Uani 1 0 .
C39 C 1.0793(7) 0.3993(7) 0.4940(9) 0.036(6) Uani 1 0 .
C40 C 1.1533(9) 0.5541(9) 0.5004(14) 0.069(9) Uani 1 0 .
C41 C 0.8441(18) 0.0927(17) 0.068(2) 0.048(11) Uiso 0.45 0 .
C41 C 0.3786(17) 0.3777(16) 0.978(2) 0.064(11) Uiso 0.55 0 .
O42 O 0.8323(4) 0.4357(4) 0.6232(6) 0.031(4) Uani 1 0 .
C43 C 0.8382(7) 0.4618(6) 0.6953(9) 0.025(6) Uani 1 0 .
C44 C 0.7949(7) 0.4617(7) 0.7563(9) 0.028(6) Uani 1 0 .
C45 C 0.7410(7) 0.4247(7) 0.7575(9) 0.032(6) Uani 1 0 .
O46 O 0.7252(4) 0.3901(4) 0.6941(6) 0.030(4) Uani 1 0 .
C47 C 0.9027(7) 0.4895(7) 0.7074(9) 0.033(6) Uani 1 0 .
C48 C 0.9550(7) 0.4637(7) 0.6678(9) 0.036(6) Uani 1 0 .
C49 C 1.0128(8) 0.4870(9) 0.6809(9) 0.044(7) Uani 1 0 .
C50 C 1.0230(7) 0.5353(9) 0.7355(9) 0.042(7) Uani 1 0 .
C51 C 0.9728(7) 0.5603(7) 0.7743(10) 0.037(7) Uani 1 0 .
C52 C 0.9104(7) 0.5364(8) 0.7624(9) 0.036(6) Uani 1 0 .
C53 C 1.0898(8) 0.5611(10) 0.7475(12) 0.061(9) Uani 1 0 .
C54 C 1.0953(10) 0.6228(12) 0.751(2) 0.117(16) Uani 1 0 .
C55 C 0.7014(7) 0.4161(7) 0.8328(8) 0.028(6) Uani 1 0 .
C56 C 0.6710(8) 0.3610(8) 0.8433(11) 0.047(7) Uani 1 0 .
C57 C 0.6336(9) 0.3522(8) 0.9173(12) 0.059(8) Uani 1 0 .
C58 C 0.6246(7) 0.3967(8) 0.9749(10) 0.040(6) Uani 1 0 .
C59 C 0.6551(7) 0.4530(7) 0.9619(10) 0.036(6) Uani 1 0 .
C60 C 0.6935(7) 0.4625(7) 0.8921(10) 0.039(7) Uani 1 0 .
C61 C 0.5845(9) 0.3879(8) 1.0528(10) 0.050(7) Uani 1 0 .
C62 C 0.6195(13) 0.3471(13) 1.1143(18) 0.063(9) Uiso 0.7 0 .
C62 C 0.536(3) 0.339(3) 0.045(4) 0.07(2) Uiso 0.3 0 .
O63 O 0.6739(4) 0.2400(5) 0.6191(6) 0.034(4) Uani 1 0 .
C64 C 0.6715(7) 0.1862(7) 0.6518(9) 0.031(6) Uani 1 0 .
C65 C 0.7093(7) 0.1412(7) 0.6335(10) 0.036(6) Uani 1 0 .
C66 C 0.7562(6) 0.1429(7) 0.5677(11) 0.043(7) Uani 1 0 .
O67 O 0.7595(4) 0.1883(4) 0.5142(6) 0.035(4) Uani 1 0 .
C68 C 0.6205(8) 0.1826(7) 0.7143(9) 0.035(6) Uani 1 0 .
C69 C 0.5932(8) 0.2324(8) 0.7502(10) 0.045(7) Uani 1 0 .
C70 C 0.5411(8) 0.2304(7) 0.8040(10) 0.040(7) Uani 1 0 .
C71 C 0.5149(8) 0.1765(8) 0.8264(11) 0.045(7) Uani 1 0 .
C72 C 0.5396(8) 0.1232(9) 0.7904(11) 0.058(9) Uani 1 0 .
C73 C 0.5921(8) 0.1259(8) 0.7349(11) 0.048(7) Uani 1 0 .
C74 C 0.4618(9) 0.1710(10) 0.8883(14) 0.074(10) Uani 1 0 .
C75 C 0.4108(10) 0.2191(11) 0.8757(14) 0.077(10) Uani 1 0 .
C76 C 0.8020(7) 0.0916(8) 0.5522(10) 0.042(7) Uani 1 0 .
C77 C 0.8570(7) 0.1077(7) 0.5097(11) 0.042(7) Uani 1 0 .
C78 C 0.9018(8) 0.0627(8) 0.4948(12) 0.056(8) Uani 1 0 .
C79 C 0.8887(9) 0.0024(8) 0.5228(11) 0.053(8) Uani 1 0 .
C80 C 0.8340(8) 0.9914(7) 0.5625(13) 0.056(8) Uani 1 0 .
C81 C 0.7919(7) 0.0361(6) 0.5789(11) 0.041(6) Uani 1 0 .
C82 C 0.9404(10) 0.9554(9) 0.5081(15) 0.077(10) Uani 1 0 .
C83 C 0.9661(11) 0.9301(11) 0.5895(16) 0.091(12) Uani 1 0 .
N84 N 0.8478(6) 0.2783(6) 0.6287(9) 0.043(6) Uani 1 0 .
O85 O 0.8228(6) 0.2488(6) 0.6846(8) 0.072(6) Uani 1 0 .
O86 O 0.9044(5) 0.2836(7) 0.6195(8) 0.070(6) Uani 1 0 .
CL1 CL 0.9751(8) 0.2525(8) 0.8992(11) 0.061(6) Uiso 0.306522 0 .
CL2 CL 0.3859(9) 0.1641(9) 0.1631(12) 0.065(5) Uiso 0.291363 0 .
CL3 CL 0.3643(14) 0.1917(13) 0.1151(19) 0.089(10) Uiso 0.219305 0 .
CL4 CL 0.4964(10) 0.2349(10) 0.1234(14) 0.055(8) Uiso 0.233247 0 .
C5 C 0.436(2) 0.2071(19) 0.172(3) 0.110(16) Uiso 0.660498 0 .
CL5 CL 0.7713(12) 0.2169(11) 0.2059(15) 0.071(8) Uiso 0.220584 0 .
CL6 CL 0.2473(13) 0.3062(13) 0.1284(17) 0.084(9) Uiso 0.229094 0 .
CL7 CL 0.1787(15) 0.3143(14) 0.992(2) 0.084(10) Uiso 0.198272 0 .
C8 C 0.732(2) 0.220(2) 0.966(3) 0.110(16) Uiso 0.604247 0 .
CL9 CL 0.7263(15) 0.0608(15) 0.300(2) 0.101(11) Uiso 0.216809 0 .
C10 C 0.737(4) 0.144(4) 0.280(5) 0.16(3) Uiso 0.471155 0 .
CL11 CL 0.774(2) 0.161(2) 0.217(3) 0.065(13) Uiso 0.122118 0 .
CL12 CL 0.677(3) 0.120(3) 0.293(4) 0.07(2) Uiso 0.81777E-1 0 .
CL13 CL 0.815(2) 0.002(2) 0.304(3) 0.101(15) Uiso 0.15965 0 .
CL14 CL 0.237(2) 0.356(2) 0.128(3) 0.073(14) Uiso 0.128176 0 .
CL15 CL 0.6476(17) 0.1911(16) 0.209(2) 0.059(11) Uiso 0.137923 0 .
CL16 CL 0.202(3) 0.328(3) 0.072(4) 0.11(2) Uiso 0.12314 0 .
CL17 CL 0.712(3) 0.217(2) 0.239(3) 0.087(16) Uiso 0.120218 0 .
H1 H 0.8274 0.3908 0.1586 0.0515 Uiso 1 0 .
H2 H 0.7566 0.373 0.1501 0.0515 Uiso 1 0 .
H3 H 0.7749 0.4388 0.1726 0.0515 Uiso 1 0 .
H4 H 0.5321 0.2954 0.3272 0.076 Uiso 1 0 .
H5 H 0.5458 0.2271 0.3382 0.076 Uiso 1 0 .
H6 H 0.5149 0.2634 0.4106 0.076 Uiso 1 0 .
H7 H 0.6676 0.5745 0.4867 0.0605 Uiso 1 0 .
H8 H 0.6182 0.5413 0.4315 0.0605 Uiso 1 0 .
H9 H 0.6077 0.5465 0.5274 0.0605 Uiso 1 0 .
H10 H 1.033 0.2922 0.4332 0.0449 Uiso 1 0 .
H11 H 0.8925 0.1829 0.3032 0.0501 Uiso 1 0 .
H12 H 0.9296 0.097 0.2428 0.0505 Uiso 1 0 .
H13 H 1.0929 0.1103 0.3603 0.0523 Uiso 1 0 .
H14 H 1.0561 0.1932 0.4362 0.0403 Uiso 1 0 .
H15 H 1.0029 0.0191 0.2241 0.0513 Uiso 1 0 .
H16 H 1.0617 0.0558 0.1958 0.0513 Uiso 1 0 .
H17 H 0.0938 0.9665 0.2562 0.0542 Uiso 1 0 .
H18 H 1.1177 0.0203 0.3098 0.0542 Uiso 1 0 .
H19 H 0.0589 0.9837 0.3383 0.0542 Uiso 1 0 .
H20 H 0.9569 0.477 0.4337 0.0481 Uiso 1 0 .
H21 H 1.028 0.5543 0.4408 0.0585 Uiso 1 0 .
H22 H 1.1622 0.442 0.5237 0.049 Uiso 1 0 .
H23 H 1.0944 0.3596 0.5071 0.05 Uiso 1 0 .
H24 H 0.7977 0.4904 0.7991 0.0518 Uiso 1 0 .
H25 H 0.9508 0.4303 0.6341 0.049 Uiso 1 0 .
H26 H 1.0475 0.4761 0.6465 0.055 Uiso 1 0 .
H27 H 0.9773 0.593 0.8103 0.0452 Uiso 1 0 .
H28 H 0.8777 0.5516 0.7927 0.0503 Uiso 1 0 .
H29 H 1.1068 0.5445 0.7951 0.071 Uiso 1 0 .
H30 H 1.1143 0.5429 0.6984 0.071 Uiso 1 0 .
H31 H 1.1395 0.632 0.7479 0.1099 Uiso 1 0 .
H32 H 1.0802 0.6366 0.6908 0.1099 Uiso 1 0 .
H33 H 1.0727 0.6382 0.7874 0.1099 Uiso 1 0 .
H34 H 0.6804 0.3286 0.8065 0.0525 Uiso 1 0 .
H35 H 0.617 0.3151 0.927 0.078 Uiso 1 0 .
H36 H 0.6546 0.483 1.0092 0.0534 Uiso 1 0 .
H37 H 0.7136 0.4996 0.8839 0.0483 Uiso 1 0 .
H38 H 0.7087 0.1069 0.6685 0.051 Uiso 1 0 .
H39 H 0.6125 0.2694 0.7435 0.0596 Uiso 1 0 .
H40 H 0.5216 0.2677 0.8217 0.0549 Uiso 1 0 .
H41 H 0.5229 0.0828 0.8034 0.0553 Uiso 1 0 .
H42 H 0.6078 0.0914 0.7096 0.0594 Uiso 1 0 .
H43 H 0.4379 0.1339 0.8731 0.0793 Uiso 1 0 .
H44 H 0.4728 0.1725 0.9399 0.0793 Uiso 1 0 .
H45 H 0.4336 0.2547 0.8843 0.1002 Uiso 1 0 .
H46 H 0.3989 0.2163 0.8172 0.1002 Uiso 1 0 .
H47 H 0.3799 0.2109 0.9109 0.1002 Uiso 1 0 .
H48 H 0.8625 0.1499 0.4951 0.0533 Uiso 1 0 .
H49 H 0.9398 0.071 0.4667 0.0745 Uiso 1 0 .
H50 H 0.8228 0.9504 0.5731 0.0551 Uiso 1 0 .
H51 H 0.7558 0.0272 0.6112 0.0576 Uiso 1 0 .
H52 H 0.9247 -0.0755 0.4687 0.0981 Uiso 1 0 .
H53 H 0.9746 -0.0243 0.4749 0.0981 Uiso 1 0 .
H54 H 0.9342 -0.0929 0.6117 0.101 Uiso 1 0 .
H55 H 0.9999 -0.0999 0.5693 0.101 Uiso 1 0 .
H56 H 0.9838 -0.0415 0.6182 0.101 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'
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'
CL Cl 0.132 0.159 '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
MN2 MN1 MN3 70.51(7) . . . no
MN2 MN1 MN4 71.62(6) . . . no
MN2 MN1 O5 42.92(16) . . . no
MN2 MN1 O6 94.8(3) . . . no
MN2 MN1 O7 43.9(3) . . . no
MN2 MN1 O9 85.5(3) . . . no
MN2 MN1 O13 137.17(16) . . . no
MN2 MN1 O17 133.2(2) . . . no
MN3 MN1 MN4 70.24(5) . . . no
MN3 MN1 O5 44.0(2) . . . no
MN3 MN1 O6 43.7(2) . . . no
MN3 MN1 O7 93.0(2) . . . no
MN3 MN1 O9 136.1(2) . . . no
MN3 MN1 O13 135.4(3) . . . no
MN3 MN1 O17 84.8(2) . . . no
MN4 MN1 O5 93.70(15) . . . no
MN4 MN1 O6 43.99(9) . . . no
MN4 MN1 O7 44.0(2) . . . no
MN4 MN1 O9 136.54(12) . . . no
MN4 MN1 O13 85.81(15) . . . no
MN4 MN1 O17 136.4(2) . . . no
O5 MN1 O6 86.2(3) . . . no
O5 MN1 O7 85.0(3) . . . no
O5 MN1 O9 93.6(3) . . . no
O5 MN1 O13 179.4(3) . . . no
O5 MN1 O17 92.0(3) . . . no
O6 MN1 O7 86.3(3) . . . no
O6 MN1 O9 179.47(13) . . . no
O6 MN1 O13 93.1(3) . . . no
O6 MN1 O17 93.5(3) . . . no
O7 MN1 O9 94.2(3) . . . no
O7 MN1 O13 94.9(3) . . . no
O7 MN1 O17 177.0(4) . . . no
O9 MN1 O13 87.0(3) . . . no
O9 MN1 O17 86.0(3) . . . no
O13 MN1 O17 88.1(3) . . . no
MN1 MN2 O5 41.1(2) . . . no
MN1 MN2 O7 41.91(13) . . . no
MN1 MN2 O8 84.9(2) . . . no
MN1 MN2 O11 79.0(3) . . . no
MN1 MN2 O21 137.0(2) . . . no
MN1 MN2 O25 131.80(15) . . . no
O5 MN2 O7 81.3(3) . . . no
O5 MN2 O8 80.1(2) . . . no
O5 MN2 O11 89.6(3) . . . no
O5 MN2 O21 174.6(3) . . . no
O5 MN2 O25 91.9(3) . . . no
O7 MN2 O8 78.2(3) . . . no
O7 MN2 O11 87.7(3) . . . no
O7 MN2 O21 95.8(3) . . . no
O7 MN2 O25 173.1(2) . . . no
O8 MN2 O11 163.6(4) . . . no
O8 MN2 O21 94.8(2) . . . no
O8 MN2 O25 99.4(3) . . . no
O11 MN2 O21 95.0(3) . . . no
O11 MN2 O25 93.6(3) . . . no
O21 MN2 O25 90.8(3) . . . no
MN1 MN3 O5 41.4(3) . . . no
MN1 MN3 O6 41.3(2) . . . no
MN1 MN3 O8 84.28(18) . . . no
MN1 MN3 O19 80.23(19) . . . no
MN1 MN3 O42 133.8(2) . . . no
MN1 MN3 O46 134.6(3) . . . no
O5 MN3 O6 81.3(3) . . . no
O5 MN3 O8 78.4(2) . . . no
O5 MN3 O19 88.2(3) . . . no
O5 MN3 O42 92.6(3) . . . no
O5 MN3 O46 176.0(3) . . . no
O6 MN3 O8 80.6(2) . . . no
O6 MN3 O19 89.4(2) . . . no
O6 MN3 O42 170.2(3) . . . no
O6 MN3 O46 94.7(3) . . . no
O8 MN3 O19 164.3(3) . . . no
O8 MN3 O42 90.7(2) . . . no
O8 MN3 O46 101.2(2) . . . no
O19 MN3 O42 98.1(2) . . . no
O19 MN3 O46 91.6(3) . . . no
O42 MN3 O46 91.4(3) . . . no
MN1 MN4 O6 41.6(2) . . . no
MN1 MN4 O7 42.38(15) . . . no
MN1 MN4 O8 84.89(12) . . . no
MN1 MN4 O15 79.46(12) . . . no
MN1 MN4 O63 131.89(16) . . . no
MN1 MN4 O67 135.8(2) . . . no
O6 MN4 O7 82.3(2) . . . no
O6 MN4 O8 81.0(3) . . . no
O6 MN4 O15 90.0(3) . . . no
O6 MN4 O63 92.7(3) . . . no
O6 MN4 O67 169.4(4) . . . no
O7 MN4 O8 77.8(3) . . . no
O7 MN4 O15 87.7(3) . . . no
O7 MN4 O63 173.8(3) . . . no
O7 MN4 O67 93.5(3) . . . no
O8 MN4 O15 163.8(2) . . . no
O8 MN4 O63 105.1(3) . . . no
O8 MN4 O67 88.6(3) . . . no
O15 MN4 O63 88.7(3) . . . no
O15 MN4 O67 99.6(3) . . . no
O63 MN4 O67 92.0(3) . . . no
MN1 O5 MN2 95.94(18) . . . no
MN1 O5 MN3 94.6(4) . . . no
MN2 O5 MN3 113.3(3) . . . no
MN1 O6 MN3 95.0(3) . . . no
MN1 O6 MN4 94.4(3) . . . no
MN3 O6 MN4 111.7(4) . . . no
MN1 O7 MN2 94.17(14) . . . no
MN1 O7 MN4 93.6(3) . . . no
MN2 O7 MN4 114.4(4) . . . no
MN2 O8 MN3 87.96(16) . . . no
MN2 O8 MN4 89.5(3) . . . no
MN2 O8 N84 129.5(7) . . . no
MN3 O8 MN4 86.5(3) . . . no
MN3 O8 N84 127.7(5) . . . no
MN4 O8 N84 122.6(4) . . . no
MN1 O9 C10 126.1(7) . . . no
MN2 O11 C10 122.8(8) . . . no
MN1 O13 C14 125.9(7) . . . no
MN4 O15 C14 124.0(6) . . . no
MN1 O17 C18 125.1(6) . . . no
MN3 O19 C18 123.4(4) . . . no
MN2 O21 C22 128.6(3) . . . no
MN2 O25 C24 129.9(3) . . . no
MN3 O42 C43 125.2(8) . . . no
MN3 O46 C45 125.6(7) . . . no
MN4 O63 C64 127.3(7) . . . no
MN4 O67 C66 127.3(7) . . . no
O8 N84 O85 120.3(11) . . . no
O8 N84 O86 115.2(9) . . . no
O85 N84 O86 124.4(10) . . . no
O9 C10 O11 126.5(11) . . . no
O9 C10 C12 116.5(12) . . . no
O11 C10 C12 117.0(13) . . . no
O13 C14 O15 124.6(12) . . . no
O13 C14 C16 116.0(8) . . . no
O15 C14 C16 119.3(7) . . . no
O17 C18 O19 126.4(6) . . . no
O17 C18 C20 114.5(9) . . . no
O19 C18 C20 119.0(7) . . . no
O21 C22 C23 123.1(6) . . . no
O21 C22 C26 115.4(8) . . . no
C23 C22 C26 121.0(11) . . . no
C22 C23 C24 125.4(12) . . . no
O25 C24 C23 122.0(9) . . . no
O25 C24 C34 114.0(5) . . . no
C23 C24 C34 123.4(11) . . . no
C22 C26 C27 120.3(12) . . . no
C22 C26 C31 124.5(10) . . . no
C27 C26 C31 115.1(7) . . . no
C26 C27 C28 122.3(13) . . . no
C27 C28 C29 121.0(12) . . . no
C28 C29 C30 117.8(8) . . . no
C28 C29 C32 117.5(11) . . . no
C30 C29 C32 124.2(12) . . . no
C29 C30 C31 121.6(13) . . . no
C26 C31 C30 121.8(11) . . . no
C29 C32 C33 112.5(10) . . . no
C24 C34 C35 121.4(11) . . . no
C24 C34 C39 121.3(5) . . . no
C35 C34 C39 117.2(8) . . . no
C34 C35 C36 124.9(12) . . . no
C35 C36 C37 118.6(6) . . . no
C36 C37 C38 117.0(10) . . . no
C36 C37 C40 126.1(6) . . . no
C38 C37 C40 116.8(13) . . . no
C37 C38 C39 123.1(14) . . . no
C34 C39 C38 119.1(6) . . . no
C37 C40 C41 109.1(16) . . 3_755 no
C37 C40 C41 108.9(15) . . 3_755 no
O42 C43 C44 125.6(11) . . . no
O42 C43 C47 112.6(10) . . . no
C44 C43 C47 121.7(9) . . . no
C43 C44 C45 124.4(8) . . . no
O46 C45 C44 122.6(11) . . . no
O46 C45 C55 114.0(9) . . . no
C44 C45 C55 123.1(9) . . . no
C43 C47 C48 119.3(7) . . . no
C43 C47 C52 120.0(11) . . . no
C48 C47 C52 120.5(13) . . . no
C47 C48 C49 119.5(8) . . . no
C48 C49 C50 122.1(13) . . . no
C49 C50 C51 118.8(13) . . . no
C49 C50 C53 120.3(13) . . . no
C51 C50 C53 120.8(9) . . . no
C50 C51 C52 120.7(8) . . . no
C47 C52 C51 118.4(12) . . . no
C50 C53 C54 117.0(13) . . . no
C45 C55 C56 118.2(8) . . . no
C45 C55 C60 121.3(6) . . . no
C56 C55 C60 120.5(10) . . . no
C55 C56 C57 118.3(8) . . . no
C56 C57 C58 122.1(8) . . . no
C57 C58 C59 118.4(12) . . . no
C57 C58 C61 122.5(8) . . . no
C59 C58 C61 119.1(8) . . . no
C58 C59 C60 120.9(7) . . . no
C55 C60 C59 119.7(7) . . . no
C58 C61 C62 109.4(14) . . . no
C58 C61 C62 109.4(14) . . . no
O63 C64 C65 125.8(11) . . . no
O63 C64 C68 110.5(8) . . . no
C65 C64 C68 123.7(6) . . . no
C64 C65 C66 124.0(6) . . . no
O67 C66 C65 121.7(8) . . . no
O67 C66 C76 115.7(10) . . . no
C65 C66 C76 122.5(6) . . . no
C64 C68 C69 123.1(7) . . . no
C64 C68 C73 120.8(8) . . . no
C69 C68 C73 115.8(12) . . . no
C68 C69 C70 124.2(7) . . . no
C69 C70 C71 120.5(8) . . . no
C70 C71 C72 118.4(12) . . . no
C70 C71 C74 123.2(8) . . . no
C72 C71 C74 118.3(7) . . . no
C71 C72 C73 120.4(8) . . . no
C68 C73 C72 120.5(8) . . . no
C71 C74 C75 112.5(10) . . . no
C66 C76 C77 114.8(5) . . . no
C66 C76 C81 123.0(12) . . . no
C77 C76 C81 122.1(10) . . . no
C76 C77 C78 117.7(6) . . . no
C77 C78 C79 118.8(14) . . . no
C78 C79 C80 118.9(11) . . 1_545 no
C78 C79 C82 116.7(14) . . 1_545 no
C80 C79 C82 124.3(6) 1_545 . 1_545 no
C79 C80 C81 121.5(6) 1_565 . 1_565 no
C76 C81 C80 120.8(13) . . 1_545 no
C79 C82 C83 112.2(11) 1_565 . . no
CL1 C5 CL2 131(2) 2_456 . . no
CL1 C5 CL3 99.6(18) 2_456 . . no
CL1 C5 CL4 22.4(10) 2_456 . . no
CL2 C5 CL3 36.8(10) . . . no
CL2 C5 CL4 142(2) . . . no
CL3 C5 CL4 119(2) . . . no
CL6 C8 CL7 111.4(19) 2_556 . 2_557 no
CL6 C8 CL16 54(2) 2_556 . 2_556 no
CL7 C8 CL16 57(3) 2_557 . 2_556 no
C5 CL1 CL4 74(2) 2_556 . 2_556 no
C5 CL2 CL3 90.5(16) . . . no
C5 CL3 CL2 52.7(15) . . . no
C5 CL4 CL1 84(2) . . 2_456 no
CL11 CL5 CL17 89(2) . . . no
C8 CL6 CL14 108(2) 2_456 . . no
C8 CL6 CL16 53.4(19) 2_456 . . no
CL14 CL6 CL16 61(2) . . . no
C8 CL7 CL16 56(2) 2_457 . 1_556 no
CL12 CL9 CL13 163(2) . . . no
CL5 CL11 CL17 48.2(19) . . . no
CL9 CL12 CL15 142(3) . . . no
CL9 CL12 CL17 122(4) . . . no
CL15 CL12 CL17 39.0(15) . . . no
CL6 CL14 CL16 70(2) . . . no
CL12 CL15 CL17 80(2) . . . no
C8 CL16 CL6 73(3) 2_456 . . no
C8 CL16 CL7 66(2) 2_456 . 1_554 no
C8 CL16 CL14 114(5) 2_456 . . no
CL6 CL16 CL7 139(3) . . 1_554 no
CL6 CL16 CL14 49(2) . . . no
CL7 CL16 CL14 158(4) 1_554 . . no
CL5 CL17 CL11 42.9(14) . . . no
CL5 CL17 CL12 115(2) . . . no
CL5 CL17 CL15 133(3) . . . no
CL11 CL17 CL12 72.2(17) . . . no
CL11 CL17 CL15 108.9(16) . . . no
CL12 CL17 CL15 61.1(19) . . . no
C10 C12 H1 113.1(13) . . . no
C10 C12 H2 109.7(10) . . . no
C10 C12 H3 111.6(9) . . . no
H1 C12 H2 106.7(9) . . . no
H1 C12 H3 110.9(11) . . . no
H2 C12 H3 104.2(13) . . . no
C14 C16 H4 114.7(9) . . . no
C14 C16 H5 113.9(12) . . . no
C14 C16 H6 104.5(11) . . . no
H4 C16 H5 117.8(15) . . . no
H4 C16 H6 103.7(15) . . . no
H5 C16 H6 99.3(10) . . . no
C18 C20 H7 112.4(14) . . . no
C18 C20 H8 111.1(7) . . . no
C18 C20 H9 108.4(8) . . . no
H7 C20 H8 112.1(9) . . . no
H7 C20 H9 105.1(8) . . . no
H8 C20 H9 107.3(15) . . . no
C22 C23 H10 115.2(5) . . . no
C24 C23 H10 119.4(9) . . . no
C26 C27 H11 119.7(7) . . . no
C28 C27 H11 117.7(12) . . . no
C27 C28 H12 119.8(15) . . . no
C29 C28 H12 119.2(8) . . . no
C29 C30 H13 115.6(8) . . . no
C31 C30 H13 122.7(12) . . . no
C26 C31 H14 119.2(8) . . . no
C30 C31 H14 119.0(12) . . . no
C29 C32 H15 109.0(13) . . . no
C29 C32 H16 107.4(4) . . . no
C33 C32 H15 114.2(5) . . . no
C33 C32 H16 106.0(13) . . . no
H15 C32 H16 107.3(12) . . . no
C32 C33 H17 108.8(12) . . 1_645 no
C32 C33 H18 114.3(5) . . . no
C32 C33 H19 105.7(14) . . 1_645 no
H17 C33 H18 112.0(17) 1_645 . . no
H17 C33 H19 105.1(4) 1_645 . 1_645 no
H18 C33 H19 110.4(13) . . 1_645 no
C34 C35 H20 118.9(9) . . . no
C36 C35 H20 116.1(6) . . . no
C35 C36 H21 125.0(15) . . . no
C37 C36 H21 116.3(10) . . . no
C37 C38 H22 116.4(10) . . . no
C39 C38 H22 120.3(6) . . . no
C34 C39 H23 122.0(9) . . . no
C38 C39 H23 118.9(13) . . . no
C43 C44 H24 119.4(10) . . . no
C45 C44 H24 116.0(12) . . . no
C47 C48 H25 121.3(14) . . . no
C49 C48 H25 119.2(13) . . . no
C48 C49 H26 121.0(11) . . . no
C50 C49 H26 116.0(13) . . . no
C50 C51 H27 121.6(13) . . . no
C52 C51 H27 117.7(13) . . . no
C47 C52 H28 122.2(14) . . . no
C51 C52 H28 119.4(9) . . . no
C50 C53 H29 108.3(12) . . . no
C50 C53 H30 102.8(10) . . . no
C54 C53 H29 109.4(11) . . . no
C54 C53 H30 112.4(14) . . . no
H29 C53 H30 106.3(12) . . . no
C53 C54 H31 107.1(14) . . . no
C53 C54 H32 103.0(11) . . . no
C53 C54 H33 113.2(17) . . . no
H31 C54 H32 100.5(16) . . . no
H31 C54 H33 120.9(16) . . . no
H32 C54 H33 110.1(16) . . . no
C55 C56 H34 119.7(14) . . . no
C57 C56 H34 121.3(7) . . . no
C56 C57 H35 118.5(10) . . . no
C58 C57 H35 119.3(15) . . . no
C58 C59 H36 117.9(11) . . . no
C60 C59 H36 120.4(8) . . . no
C55 C60 H37 119.8(11) . . . no
C59 C60 H37 120.5(8) . . . no
C64 C65 H38 118.3(12) . . . no
C66 C65 H38 117.5(9) . . . no
C68 C69 H39 118.8(15) . . . no
C70 C69 H39 116.6(9) . . . no
C69 C70 H40 119.3(7) . . . no
C71 C70 H40 120.0(14) . . . no
C71 C72 H41 122.9(16) . . . no
C73 C72 H41 116.7(10) . . . no
C68 C73 H42 118.3(15) . . . no
C72 C73 H42 121.1(9) . . . no
C71 C74 H43 106.7(12) . . . no
C71 C74 H44 115.3(18) . . . no
C75 C74 H43 100.8(15) . . . no
C75 C74 H44 106.9(12) . . . no
H43 C74 H44 113.8(12) . . . no
C74 C75 H45 102.1(16) . . . no
C74 C75 H46 105.4(12) . . . no
C74 C75 H47 107.2(10) . . . no
H45 C75 H46 109.1(13) . . . no
H45 C75 H47 117.6(15) . . . no
H46 C75 H47 114(2) . . . no
C76 C77 H48 117.6(10) . . . no
C78 C77 H48 124.6(13) . . . no
C77 C78 H49 121.5(5) . . . no
C79 C78 H49 119.8(12) . . . no
C79 C80 H50 118.1(10) 1_565 . . no
C81 C80 H50 120.0(15) 1_565 . . no
C76 C81 H51 120.2(10) . . . no
C80 C81 H51 118.9(5) 1_545 . . no
C79 C82 H52 109.4(18) 1_565 . 1_565 no
C79 C82 H53 106.8(6) 1_565 . 1_565 no
C83 C82 H52 114.1(5) . . 1_565 no
C83 C82 H53 111.2(19) . . 1_565 no
H52 C82 H53 102.4(13) 1_565 . 1_565 no
C82 C83 H54 106(2) . . 1_565 no
C82 C83 H55 102.7(13) . . 1_565 no
C82 C83 H56 109.7(7) . . 1_565 no
H54 C83 H55 105.79(7) 1_565 . 1_565 no
H54 C83 H56 121.3(19) 1_565 . 1_565 no
H55 C83 H56 110(2) 1_565 . 1_565 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 MN2 2.798(3) . . no
C26 C31 1.377(18) . . no
MN1 MN3 2.790(2) . . no
C27 C28 1.349(11) . . no
MN1 MN4 2.7748(14) . . no
C28 C29 1.373(19) . . no
MN1 O5 1.851(9) . . no
C29 C30 1.365(16) . . no
MN1 O6 1.847(7) . . no
C29 C32 1.563(11) . . no
MN1 O7 1.874(5) . . no
C30 C31 1.371(10) . . no
MN1 O9 1.910(7) . . no
C32 C33 1.478(19) . . no
MN1 O13 1.947(9) . . no
C34 C35 1.374(6) . . no
MN1 O17 1.927(4) . . no
C34 C39 1.411(19) . . no
MN2 O5 1.916(6) . . no
C35 C36 1.321(12) . . no
MN2 O7 1.946(9) . . no
C36 C37 1.47(2) . . no
MN2 O8 2.301(7) . . no
C37 C38 1.354(7) . . no
MN2 O11 2.159(7) . . no
C37 C40 1.530(17) . . no
MN2 O21 1.898(5) . . no
C38 C39 1.387(13) . . no
MN2 O25 1.894(8) . . no
C40 C41 1.39(3) . 3_755 no
MN3 O5 1.945(7) . . no
MN3 O6 1.935(7) . . no
MN3 O8 2.344(4) . . no
MN3 O19 2.125(5) . . no
C43 C44 1.336(16) . . no
MN3 O42 1.911(8) . . no
C43 C47 1.505(18) . . no
MN3 O46 1.894(8) . . no
C44 C45 1.403(16) . . no
MN4 O6 1.933(3) . . no
C45 C55 1.478(17) . . no
MN4 O7 1.932(7) . . no
C47 C48 1.395(18) . . no
MN4 O8 2.329(8) . . no
C47 C52 1.372(11) . . no
MN4 O15 2.132(9) . . no
C48 C49 1.343(19) . . no
MN4 O63 1.882(8) . . no
C49 C50 1.397(12) . . no
MN4 O67 1.896(4) . . no
C50 C51 1.347(17) . . no
O8 N84 1.313(12) . . no
C50 C53 1.53(2) . . no
O9 C10 1.282(17) . . no
C51 C52 1.432(19) . . no
O11 C10 1.233(16) . . no
C53 C54 1.375(2) . . no
O13 C14 1.264(8) . . no
C55 C56 1.390(10) . . no
O15 C14 1.278(12) . . no
C55 C60 1.407(10) . . no
O17 C18 1.323(10) . . no
C56 C57 1.43(2) . . no
O19 C18 1.212(14) . . no
C57 C58 1.363(12) . . no
O21 C22 1.301(15) . . no
C58 C59 1.420(10) . . no
O25 C24 1.299(15) . . no
C58 C61 1.52(2) . . no
O42 C43 1.294(11) . . no
C59 C60 1.395(18) . . no
O46 C45 1.313(11) . . no
C61 C62 1.53(2) . . no
O63 C64 1.304(5) . . no
C61 C62 1.50(5) . . no
O67 C66 1.322(8) . . no
C64 C65 1.310(12) . . no
O85 N84 1.226(14) . . no
C64 C68 1.470(19) . . no
O86 N84 1.210(15) . . no
C65 C66 1.443(19) . . no
C10 C12 1.537(17) . . no
C66 C76 1.515(13) . . no
C14 C16 1.51(2) . . no
C68 C69 1.373(12) . . no
C18 C20 1.499(10) . . no
C68 C73 1.431(11) . . no
C22 C23 1.384(12) . . no
C69 C70 1.39(2) . . no
C22 C26 1.462(9) . . no
C70 C71 1.365(10) . . no
C23 C24 1.384(6) . . no
C71 C72 1.414(12) . . no
C24 C34 1.450(12) . . no
C71 C74 1.50(2) . . no
C26 C27 1.419(15) . . no
C72 C73 1.42(2) . . no
C74 C75 1.528(19) . . no
C76 C77 1.391(19) . . no
C76 C81 1.319(6) . . no
C77 C78 1.396(16) . . no
C78 C79 1.436(7) . . no
C79 C80 1.34(2) . 1_545 no
C79 C82 1.53(2) . 1_545 no
C80 C81 1.358(15) . 1_565 no
C82 C83 1.52(3) . . no
C5 CL1 1.67(3) . 2_456 no
C5 CL2 1.44(3) . . no
C5 CL3 1.81(5) . . no
C5 CL4 1.61(4) . . no
C8 CL6 1.65(4) . 2_556 no
C8 CL7 1.52(4) . 2_557 no
C8 CL16 1.39(4) . 2_556 no
CL1 CL4 0.64(3) . 2_556 no
CL2 CL3 1.08(2) . . no
CL5 CL11 1.246(5) . . no
CL5 CL17 1.36(6) . . no
CL6 CL14 1.123(11) . . no
CL6 CL16 1.40(5) . . no
CL7 CL16 1.40(5) . 1_556 no
CL9 CL12 1.68(5) . . no
CL9 CL13 2.28(4) . . no
CL11 CL17 1.83(5) . . no
CL12 CL15 2.15(4) . . no
CL12 CL17 2.42(3) . . no
CL14 CL16 1.31(5) . . no
CL15 CL17 1.55(6) . . no
C12 H1 0.925(16) . . no
C81 H51 0.941(13) . . no
C12 H2 1.007(13) . . no
C82 H52 0.987(13) . 1_565 no
C12 H3 0.958(5) . . no
C82 H53 1.003(16) . 1_565 no
C16 H4 0.872(10) . . no
C83 H54 0.916(17) . 1_565 no
C16 H5 0.939(5) . . no
C83 H55 1.028(16) . 1_565 no
C16 H6 1.093(16) . . no
C83 H56 0.864(15) . 1_565 no
C20 H7 0.949(10) . . no
C20 H8 0.921(14) . . no
C20 H9 1.004(13) . . no
C23 H10 0.943(13) . . no
C27 H11 0.985(14) . . no
C28 H12 0.935(12) . . no
C30 H13 0.931(14) . . no
C31 H14 0.944(11) . . no
C32 H15 0.924(14) . . no
C32 H16 1.001(12) . . no
C33 H17 0.969(9) . 1_645 no
C33 H18 0.902(15) . . no
C33 H19 0.986(14) . 1_645 no
C35 H20 0.965(13) . . no
C36 H21 0.925(5) . . no
C38 H22 0.958(15) . . no
C39 H23 0.959(6) . . no
C44 H24 0.935(8) . . no
C48 H25 0.920(7) . . no
C49 H26 0.946(14) . . no
C51 H27 0.930(7) . . no
C52 H28 0.908(13) . . no
C53 H29 0.916(14) . . no
C53 H30 1.022(16) . . no
C54 H31 0.96(2) . . no
C54 H32 1.060(17) . . no
C54 H33 0.826(19) . . no
C56 H34 0.950(8) . . no
C57 H35 0.907(8) . . no
C59 H36 1.005(9) . . no
C60 H37 0.936(7) . . no
C65 H38 0.944(7) . . no
C69 H39 0.922(8) . . no
C70 H40 0.967(8) . . no
C72 H41 0.985(7) . . no
C73 H42 0.927(8) . . no
C74 H43 0.994(11) . . no
C74 H44 0.855(17) . . no
C75 H45 0.935(11) . . no
C75 H46 0.969(17) . . no
C75 H47 0.879(19) . . no
C77 H48 0.971(3) . . no
C78 H49 0.937(16) . . no
C80 H50 0.956(5) . . no
