#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:42:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180050 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/44/7034491.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_7034491
loop_
_publ_author_name
'Zhang, Shao-Liang'
'Zhao, Xin-Hua'
'Wang, Xin-Yi'
_publ_section_title
;
 Syntheses, structures, and magnetic properties of three new cyano-bridged
 complexes based on the [Mn(CN)6](3-) building block.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15189
_journal_page_last               15197
_journal_paper_doi               10.1039/c5dt00038f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C57 H95 N27 O10 Mn5'
_chemical_formula_sum            'C57 H95 Mn5 N27 O10'
_chemical_formula_weight         1593.23
_chemical_melting_point          ?
_chemical_name_common            MnN5Me-Mn(CN)6
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-06 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                100.383(8)
_cell_angle_beta                 90.651(8)
_cell_angle_gamma                108.525(8)
_cell_formula_units_Z            2
_cell_length_a                   11.467(6)
_cell_length_b                   17.402(10)
_cell_length_c                   20.493(11)
_cell_measurement_reflns_used    1511
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.48
_cell_measurement_theta_min      2.52
_cell_volume                     3804(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker ApexDuo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.1750
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21066
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1622
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         13371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1910
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0697P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2079
_reflns_number_gt                5818
_reflns_number_total             13371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00038f2.cif
_cod_data_source_block           MnN5Me-Mn(CN)6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034489--7034491.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7034491
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.63381(12) 0.82364(7) 0.06057(6) 0.0441(4) Uani 1 1 d .
Mn2 Mn 0.5000 0.5000 0.0000 0.0369(4) Uani 1 2 d S
Mn3 Mn 0.57768(11) 0.47946(7) 0.24841(5) 0.0411(3) Uani 1 1 d .
Mn4 Mn 0.5000 0.5000 0.5000 0.0344(4) Uani 1 2 d S
Mn5 Mn 0.11494(11) 0.23874(7) 0.44779(6) 0.0425(4) Uani 1 1 d .
Mn6 Mn -0.19951(11) 0.05757(7) 0.25496(6) 0.0422(4) Uani 1 1 d .
O1 O 0.1670(6) 0.8839(5) 0.2033(4) 0.096(2) Uani 1 1 d .
O2 O 0.1094(9) 0.7213(6) 0.2169(5) 0.145(4) Uani 1 1 d .
O3 O 0.0904(9) 0.6016(7) 0.0961(5) 0.161(4) Uani 1 1 d .
O4 O 0.3498(7) 0.9737(5) 0.3018(4) 0.114(3) Uani 1 1 d .
O5 O 0.0067(9) 0.6281(9) 0.9801(7) 0.248(8) Uani 1 1 d .
O6 O 0.3626(11) 0.7813(9) 0.5547(8) 0.277(8) Uani 1 1 d .
O7 O 0.1155(9) 0.6500(9) 0.8570(10) 0.327(12) Uani 1 1 d .
O8 O 0.8783(9) 0.5042(8) 0.1358(5) 0.202(6) Uani 1 1 d .
O9 O 0.4341(12) 0.8904(11) 0.3767(11) 0.325(11) Uani 1 1 d .
O10 O 0.4197(14) 0.9101(10) 0.5057(12) 0.375(13) Uani 1 1 d .
H10A H 0.4206 0.8634 0.5123 0.450 Uiso 1 1 d R
H10B H 0.4241 0.9101 0.4643 0.450 Uiso 1 1 d R
N1 N 0.6304(7) 0.8788(4) -0.0352(3) 0.0489(19) Uani 1 1 d .
N2 N 0.5097(9) 0.7911(6) 0.1502(4) 0.072(3) Uani 1 1 d .
H2 H 0.561(8) 0.816(6) 0.188(5) 0.087 Uiso 1 1 calc .
N3 N 0.7923(8) 0.8044(6) 0.1292(4) 0.077(3) Uani 1 1 d .
H3 H 0.840(9) 0.857(6) 0.147(5) 0.092 Uiso 1 1 calc .
N4 N 0.8216(7) 0.8503(5) 0.0081(4) 0.059(2) Uani 1 1 d .
N5 N 0.4429(7) 0.8355(5) 0.0352(4) 0.060(2) Uani 1 1 d .
N6 N 0.5812(6) 0.6914(5) 0.0147(3) 0.0511(19) Uani 1 1 d .
N7 N 0.2428(8) 0.4970(6) 0.0488(4) 0.083(3) Uani 1 1 d .
N8 N 0.6087(6) 0.5168(4) 0.1458(3) 0.054(2) Uani 1 1 d .
N9 N 0.4064(7) 0.5184(5) 0.2503(3) 0.0489(19) Uani 1 1 d .
N10 N 0.6210(8) 0.6161(5) 0.3013(3) 0.058(2) Uani 1 1 d .
N11 N 0.7937(8) 0.5381(6) 0.2819(4) 0.075(3) Uani 1 1 d .
H11 H 0.833(9) 0.519(6) 0.248(5) 0.090 Uiso 1 1 calc .
N12 N 0.4102(7) 0.3756(5) 0.1876(3) 0.055(2) Uani 1 1 d .
N13 N 0.6367(7) 0.3609(5) 0.2126(4) 0.064(2) Uani 1 1 d .
H13 H 0.718(8) 0.379(6) 0.205(4) 0.077 Uiso 1 1 calc .
N14 N 0.3388(9) 0.6095(7) 0.4789(5) 0.102(3) Uani 1 1 d .
N15 N 0.5240(6) 0.4471(4) 0.3471(3) 0.054(2) Uani 1 1 d .
N16 N 0.2683(7) 0.3456(5) 0.4965(3) 0.057(2) Uani 1 1 d .
N17 N 0.0537(6) 0.1756(4) 0.5373(3) 0.0456(18) Uani 1 1 d .
N18 N 0.2155(7) 0.1442(5) 0.4605(4) 0.062(2) Uani 1 1 d .
N19 N -0.0195(6) 0.2912(5) 0.5079(3) 0.057(2) Uani 1 1 d .
N20 N 0.0569(9) 0.3302(6) 0.3858(4) 0.086(3) Uani 1 1 d .
H20 H 0.030(9) 0.295(6) 0.346(5) 0.103 Uiso 1 1 calc .
N21 N 0.2545(9) 0.2359(6) 0.3607(5) 0.079(3) Uani 1 1 d .
H21 H 0.291(9) 0.290(6) 0.359(5) 0.095 Uiso 1 1 calc .
N22 N -0.0416(7) 0.1450(5) 0.3883(4) 0.069(2) Uani 1 1 d .
N23 N -0.0883(9) 0.2205(6) 0.2011(5) 0.096(3) Uani 1 1 d .
N24 N -0.4231(9) 0.1167(6) 0.2977(5) 0.091(3) Uani 1 1 d .
N25 N 0.0124(8) -0.0142(6) 0.2157(4) 0.076(3) Uani 1 1 d .
N26 N -0.3421(8) -0.1007(6) 0.3093(5) 0.096(3) Uani 1 1 d .
N27 N 0.6907(7) 0.9522(5) 0.1159(4) 0.063(2) Uani 1 1 d .
C1 C 0.7729(11) 0.7640(7) 0.1849(5) 0.109(4) Uani 1 1 d .
H1A H 0.7356 0.7056 0.1695 0.164 Uiso 1 1 calc R
H1B H 0.7194 0.7845 0.2136 0.164 Uiso 1 1 calc R
H1C H 0.8506 0.7748 0.2089 0.164 Uiso 1 1 calc R
C2 C 0.8723(10) 0.7731(7) 0.0852(5) 0.080(3) Uani 1 1 d .
H2A H 0.8262 0.7185 0.0603 0.096 Uiso 1 1 calc R
H2B H 0.9399 0.7683 0.1114 0.096 Uiso 1 1 calc R
C3 C 0.9229(9) 0.8308(6) 0.0375(5) 0.075(3) Uani 1 1 d .
H3A H 0.9839 0.8811 0.0611 0.090 Uiso 1 1 calc R
H3B H 0.9624 0.8046 0.0028 0.090 Uiso 1 1 calc R
C4 C 0.9599(9) 0.9094(6) -0.0744(5) 0.081(3) Uani 1 1 d .
H4A H 1.0236 0.9478 -0.0428 0.122 Uiso 1 1 calc R
H4B H 0.9494 0.9348 -0.1109 0.122 Uiso 1 1 calc R
H4C H 0.9826 0.8612 -0.0905 0.122 Uiso 1 1 calc R
C5 C 0.8404(9) 0.8848(6) -0.0410(5) 0.058(3) Uani 1 1 d .
C6 C 0.7336(9) 0.9026(5) -0.0684(4) 0.053(2) Uani 1 1 d .
C7 C 0.7311(10) 0.9387(6) -0.1228(4) 0.066(3) Uani 1 1 d .
H7 H 0.8016 0.9554 -0.1456 0.080 Uiso 1 1 calc R
C8 C 0.6245(11) 0.9498(6) -0.1432(5) 0.076(3) Uani 1 1 d .
H8 H 0.6227 0.9731 -0.1804 0.091 Uiso 1 1 calc R
C9 C 0.5209(9) 0.9272(6) -0.1096(4) 0.065(3) Uani 1 1 d .
H9 H 0.4491 0.9357 -0.1230 0.078 Uiso 1 1 calc R
C10 C 0.5253(9) 0.8912(5) -0.0549(4) 0.057(3) Uani 1 1 d .
C11 C 0.4206(8) 0.8641(6) -0.0140(5) 0.058(3) Uani 1 1 d .
C12 C 0.3016(9) 0.8764(7) -0.0342(5) 0.088(3) Uani 1 1 d .
H12A H 0.2667 0.8398 -0.0756 0.132 Uiso 1 1 calc R
H12B H 0.3179 0.9325 -0.0394 0.132 Uiso 1 1 calc R
H12C H 0.2447 0.8646 -0.0005 0.132 Uiso 1 1 calc R
C13 C 0.3495(9) 0.8081(7) 0.0826(5) 0.082(3) Uani 1 1 d .
H13A H 0.3087 0.7489 0.0708 0.098 Uiso 1 1 calc R
H13B H 0.2878 0.8354 0.0819 0.098 Uiso 1 1 calc R
C14 C 0.4186(10) 0.8316(7) 0.1529(5) 0.089(3) Uani 1 1 d .
H14A H 0.4575 0.8910 0.1651 0.106 Uiso 1 1 calc R
H14B H 0.3611 0.8138 0.1858 0.106 Uiso 1 1 calc R
C15 C 0.4614(10) 0.7082(7) 0.1546(5) 0.102(4) Uani 1 1 d .
H15A H 0.4329 0.7039 0.1981 0.153 Uiso 1 1 calc R
H15B H 0.5243 0.6827 0.1472 0.153 Uiso 1 1 calc R
H15C H 0.3938 0.6808 0.1217 0.153 Uiso 1 1 calc R
C16 C 0.5513(8) 0.6215(6) 0.0075(4) 0.047(2) Uani 1 1 d .
C17 C 0.3363(9) 0.4978(5) 0.0315(4) 0.051(2) Uani 1 1 d .
C18 C 0.5689(7) 0.5138(5) 0.0931(4) 0.046(2) Uani 1 1 d .
C19 C 0.8361(9) 0.5154(7) 0.3418(6) 0.104(4) Uani 1 1 d .
H19A H 0.9244 0.5380 0.3482 0.155 Uiso 1 1 calc R
H19B H 0.8112 0.4563 0.3362 0.155 Uiso 1 1 calc R
H19C H 0.8003 0.5372 0.3799 0.155 Uiso 1 1 calc R
C20 C 0.8296(9) 0.6260(7) 0.2863(5) 0.078(3) Uani 1 1 d .
H20A H 0.8273 0.6381 0.2420 0.094 Uiso 1 1 calc R
H20B H 0.9135 0.6515 0.3061 0.094 Uiso 1 1 calc R
C21 C 0.7440(9) 0.6619(6) 0.3282(5) 0.074(3) Uani 1 1 d .
H21A H 0.7540 0.6571 0.3742 0.089 Uiso 1 1 calc R
H21B H 0.7624 0.7199 0.3265 0.089 Uiso 1 1 calc R
C22 C 0.5464(11) 0.7170(6) 0.3715(5) 0.098(4) Uani 1 1 d .
H22A H 0.5762 0.7103 0.4133 0.147 Uiso 1 1 calc R
H22B H 0.4668 0.7239 0.3757 0.147 Uiso 1 1 calc R
H22C H 0.6028 0.7649 0.3587 0.147 Uiso 1 1 calc R
C23 C 0.5357(11) 0.6415(6) 0.3192(4) 0.061(3) Uani 1 1 d .
C24 C 0.4118(10) 0.5927(6) 0.2863(4) 0.057(3) Uani 1 1 d .
C25 C 0.3078(11) 0.6164(7) 0.2878(5) 0.079(3) Uani 1 1 d .
H25 H 0.3103 0.6673 0.3126 0.094 Uiso 1 1 calc R
C26 C 0.2013(11) 0.5649(8) 0.2529(5) 0.076(3) Uani 1 1 d .
H26 H 0.1315 0.5813 0.2541 0.092 Uiso 1 1 calc R
C27 C 0.1950(10) 0.4889(7) 0.2159(5) 0.077(3) Uani 1 1 d .
H27 H 0.1224 0.4541 0.1918 0.092 Uiso 1 1 calc R
C28 C 0.3004(9) 0.4664(6) 0.2158(4) 0.056(2) Uani 1 1 d .
C29 C 0.3103(9) 0.3865(6) 0.1797(4) 0.055(3) Uani 1 1 d .
C30 C 0.1980(9) 0.3279(7) 0.1383(5) 0.093(4) Uani 1 1 d .
H30A H 0.1929 0.3446 0.0965 0.139 Uiso 1 1 calc R
H30B H 0.1258 0.3284 0.1613 0.139 Uiso 1 1 calc R
H30C H 0.2035 0.2731 0.1306 0.139 Uiso 1 1 calc R
C31 C 0.4316(9) 0.3015(6) 0.1552(5) 0.068(3) Uani 1 1 d .
H31A H 0.3877 0.2822 0.1116 0.082 Uiso 1 1 calc R
H31B H 0.4017 0.2586 0.1811 0.082 Uiso 1 1 calc R
C32 C 0.5690(10) 0.3199(6) 0.1486(5) 0.081(3) Uani 1 1 d .
H32A H 0.5861 0.2688 0.1330 0.097 Uiso 1 1 calc R
H32B H 0.5956 0.3551 0.1162 0.097 Uiso 1 1 calc R
C33 C 0.6240(12) 0.3043(7) 0.2595(6) 0.116(5) Uani 1 1 d .
H33A H 0.5403 0.2866 0.2714 0.174 Uiso 1 1 calc R
H33B H 0.6779 0.3323 0.2987 0.174 Uiso 1 1 calc R
H33C H 0.6456 0.2570 0.2389 0.174 Uiso 1 1 calc R
C34 C 0.3941(9) 0.5669(6) 0.4852(4) 0.057(3) Uani 1 1 d .
C35 C 0.5112(7) 0.4665(5) 0.4029(4) 0.046(2) Uani 1 1 d .
C36 C 0.3535(8) 0.4029(5) 0.4989(4) 0.044(2) Uani 1 1 d .
C37 C 0.1409(11) 0.4005(8) 0.3642(7) 0.132(5) Uani 1 1 d .
H37A H 0.0983 0.4178 0.3320 0.198 Uiso 1 1 calc R
H37B H 0.2081 0.3856 0.3444 0.198 Uiso 1 1 calc R
H37C H 0.1724 0.4449 0.4017 0.198 Uiso 1 1 calc R
C38 C -0.0611(12) 0.3366(8) 0.4087(6) 0.112(4) Uani 1 1 d .
H38A H -0.1265 0.2846 0.3935 0.134 Uiso 1 1 calc R
H38B H -0.0811 0.3792 0.3909 0.134 Uiso 1 1 calc R
C39 C -0.0497(9) 0.3579(6) 0.4840(5) 0.078(3) Uani 1 1 d .
H39A H 0.0148 0.4102 0.4993 0.094 Uiso 1 1 calc R
H39B H -0.1267 0.3622 0.5005 0.094 Uiso 1 1 calc R
C40 C -0.1664(9) 0.2861(7) 0.5958(5) 0.082(3) Uani 1 1 d .
H40A H -0.1468 0.3450 0.6049 0.123 Uiso 1 1 calc R
H40B H -0.1703 0.2667 0.6370 0.123 Uiso 1 1 calc R
H40C H -0.2447 0.2610 0.5706 0.123 Uiso 1 1 calc R
C41 C -0.0685(8) 0.2633(6) 0.5566(4) 0.056(2) Uani 1 1 d .
C42 C -0.0314(8) 0.1958(6) 0.5756(4) 0.050(2) Uani 1 1 d .
C43 C -0.0752(8) 0.1544(6) 0.6265(4) 0.063(3) Uani 1 1 d .
H43 H -0.1341 0.1681 0.6527 0.076 Uiso 1 1 calc R
C44 C -0.0313(10) 0.0932(7) 0.6382(5) 0.073(3) Uani 1 1 d .
H44 H -0.0612 0.0647 0.6721 0.087 Uiso 1 1 calc R
C45 C 0.0561(9) 0.0737(6) 0.6003(5) 0.068(3) Uani 1 1 d .
H45 H 0.0882 0.0336 0.6093 0.082 Uiso 1 1 calc R
C46 C 0.0965(8) 0.1142(6) 0.5485(4) 0.054(2) Uani 1 1 d .
C47 C 0.1893(9) 0.0993(6) 0.5028(5) 0.060(3) Uani 1 1 d .
C48 C 0.2387(9) 0.0324(6) 0.5126(5) 0.086(3) Uani 1 1 d .
H48A H 0.1715 -0.0176 0.5120 0.129 Uiso 1 1 calc R
H48B H 0.2861 0.0481 0.5546 0.129 Uiso 1 1 calc R
H48C H 0.2905 0.0235 0.4774 0.129 Uiso 1 1 calc R
C49 C 0.3037(10) 0.1329(7) 0.4132(5) 0.084(3) Uani 1 1 d .
H49A H 0.2642 0.0865 0.3774 0.101 Uiso 1 1 calc R
H49B H 0.3704 0.1215 0.4348 0.101 Uiso 1 1 calc R
C50 C 0.3541(10) 0.2119(7) 0.3855(6) 0.095(4) Uani 1 1 d .
H50A H 0.4044 0.2560 0.4202 0.114 Uiso 1 1 calc R
H50B H 0.4060 0.2032 0.3497 0.114 Uiso 1 1 calc R
C51 C 0.2125(11) 0.1985(9) 0.2966(6) 0.131(5) Uani 1 1 d .
H51A H 0.2812 0.1980 0.2704 0.197 Uiso 1 1 calc R
H51B H 0.1664 0.2283 0.2788 0.197 Uiso 1 1 calc R
H51C H 0.1603 0.1428 0.2955 0.197 Uiso 1 1 calc R
C52 C -0.1059(8) 0.1130(6) 0.3411(5) 0.057(3) Uani 1 1 d .
C53 C -0.1264(9) 0.1608(6) 0.2195(5) 0.062(3) Uani 1 1 d .
C54 C -0.3425(9) 0.0955(6) 0.2809(5) 0.060(3) Uani 1 1 d .
C55 C -0.0612(9) 0.0152(6) 0.2313(4) 0.057(3) Uani 1 1 d .
C56 C -0.2860(8) -0.0428(6) 0.2909(4) 0.057(3) Uani 1 1 d .
C57 C -0.2748(8) -0.0032(6) 0.1656(4) 0.052(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N27 Mn1 N6 174.2(3) . .
N27 Mn1 N5 88.3(3) . .
N6 Mn1 N5 94.8(3) . .
N27 Mn1 N1 86.3(2) . .
N6 Mn1 N1 99.5(2) . .
N5 Mn1 N1 67.4(3) . .
N27 Mn1 N4 90.9(3) . .
N6 Mn1 N4 90.5(2) . .
N5 Mn1 N4 133.8(3) . .
N1 Mn1 N4 66.4(3) . .
N27 Mn1 N2 85.7(3) . .
N6 Mn1 N2 90.5(3) . .
N5 Mn1 N2 72.5(3) . .
N1 Mn1 N2 139.3(3) . .
N4 Mn1 N2 153.4(3) . .
N27 Mn1 N3 87.0(3) . .
N6 Mn1 N3 88.2(3) . .
N5 Mn1 N3 156.4(3) . .
N1 Mn1 N3 135.2(3) . .
N4 Mn1 N3 69.5(3) . .
N2 Mn1 N3 84.0(3) . .
C16 Mn2 C16 180.000(1) 2_665 .
C16 Mn2 C17 90.9(3) 2_665 2_665
C16 Mn2 C17 89.1(4) . 2_665
C16 Mn2 C17 89.1(3) 2_665 .
C16 Mn2 C17 90.9(3) . .
C17 Mn2 C17 180.0(5) 2_665 .
C16 Mn2 C18 89.2(3) 2_665 .
C16 Mn2 C18 90.8(3) . .
C17 Mn2 C18 88.7(3) 2_665 .
C17 Mn2 C18 91.3(3) . .
C16 Mn2 C18 90.8(3) 2_665 2_665
C16 Mn2 C18 89.2(3) . 2_665
C17 Mn2 C18 91.3(3) 2_665 2_665
C17 Mn2 C18 88.7(3) . 2_665
C18 Mn2 C18 180.0(5) . 2_665
N15 Mn3 N9 84.5(2) . .
N15 Mn3 N8 172.3(3) . .
N9 Mn3 N8 87.9(2) . .
N15 Mn3 N10 86.2(3) . .
N9 Mn3 N10 68.5(3) . .
N8 Mn3 N10 91.6(2) . .
N15 Mn3 N12 94.9(2) . .
N9 Mn3 N12 68.7(3) . .
N8 Mn3 N12 81.6(2) . .
N10 Mn3 N12 136.9(3) . .
N15 Mn3 N13 94.0(3) . .
N9 Mn3 N13 139.7(3) . .
N8 Mn3 N13 91.5(3) . .
N10 Mn3 N13 151.7(3) . .
N12 Mn3 N13 71.3(3) . .
N15 Mn3 N11 94.5(3) . .
N9 Mn3 N11 139.2(3) . .
N8 Mn3 N11 91.7(3) . .
N10 Mn3 N11 70.7(3) . .
N12 Mn3 N11 151.4(3) . .
N13 Mn3 N11 81.1(3) . .
C36 Mn4 C36 180.000(1) 2_666 .
C36 Mn4 C34 90.7(4) 2_666 2_666
C36 Mn4 C34 89.3(4) . 2_666
C36 Mn4 C34 89.3(4) 2_666 .
C36 Mn4 C34 90.7(4) . .
C34 Mn4 C34 180.000(3) 2_666 .
C36 Mn4 C35 91.1(3) 2_666 2_666
C36 Mn4 C35 88.9(3) . 2_666
C34 Mn4 C35 92.1(3) 2_666 2_666
C34 Mn4 C35 87.9(3) . 2_666
C36 Mn4 C35 88.9(3) 2_666 .
C36 Mn4 C35 91.1(3) . .
C34 Mn4 C35 87.9(3) 2_666 .
C34 Mn4 C35 92.1(3) . .
C35 Mn4 C35 180.000(2) 2_666 .
N22 Mn5 N16 170.7(3) . .
N22 Mn5 N19 89.3(3) . .
N16 Mn5 N19 89.6(3) . .
N22 Mn5 N17 88.2(3) . .
N16 Mn5 N17 99.9(2) . .
N19 Mn5 N17 67.9(3) . .
N22 Mn5 N18 93.5(3) . .
N16 Mn5 N18 93.9(3) . .
N19 Mn5 N18 135.0(3) . .
N17 Mn5 N18 67.2(3) . .
N22 Mn5 N21 94.0(3) . .
N16 Mn5 N21 82.9(3) . .
N19 Mn5 N21 153.3(3) . .
N17 Mn5 N21 138.6(3) . .
N18 Mn5 N21 71.3(3) . .
N22 Mn5 N20 83.0(3) . .
N16 Mn5 N20 87.9(3) . .
N19 Mn5 N20 72.0(3) . .
N17 Mn5 N20 139.1(3) . .
N18 Mn5 N20 152.9(3) . .
N21 Mn5 N20 82.1(4) . .
C52 Mn6 C57 172.4(4) . .
C52 Mn6 C55 87.2(4) . .
C57 Mn6 C55 85.3(4) . .
C52 Mn6 C56 91.6(4) . .
C57 Mn6 C56 88.7(3) . .
C55 Mn6 C56 91.0(4) . .
C52 Mn6 C53 89.6(4) . .
C57 Mn6 C53 90.8(4) . .
C55 Mn6 C53 93.9(4) . .
C56 Mn6 C53 175.0(4) . .
C52 Mn6 C54 92.7(4) . .
C57 Mn6 C54 94.9(4) . .
C55 Mn6 C54 177.2(4) . .
C56 Mn6 C54 86.2(4) . .
C53 Mn6 C54 88.8(4) . .
H10A O10 H10B 108.1 . .
C6 N1 C10 120.4(8) . .
C6 N1 Mn1 120.6(6) . .
C10 N1 Mn1 118.9(6) . .
C15 N2 C14 113.2(10) . .
C15 N2 Mn1 117.4(7) . .
C14 N2 Mn1 109.2(6) . .
C15 N2 H2 105(6) . .
C14 N2 H2 105(6) . .
Mn1 N2 H2 105(6) . .
C1 N3 C2 109.7(9) . .
C1 N3 Mn1 126.1(7) . .
C2 N3 Mn1 107.9(6) . .
C1 N3 H3 104(7) . .
C2 N3 H3 104(7) . .
Mn1 N3 H3 104(7) . .
C5 N4 C3 118.6(8) . .
C5 N4 Mn1 123.0(7) . .
C3 N4 Mn1 118.3(6) . .
C11 N5 C13 122.3(8) . .
C11 N5 Mn1 123.3(6) . .
C13 N5 Mn1 114.3(6) . .
C16 N6 Mn1 162.6(7) . .
C18 N8 Mn3 148.7(6) . .
C24 N9 C28 121.3(9) . .
C24 N9 Mn3 119.2(7) . .
C28 N9 Mn3 119.5(6) . .
C23 N10 C21 119.8(9) . .
C23 N10 Mn3 119.4(7) . .
C21 N10 Mn3 118.7(7) . .
C20 N11 C19 112.5(8) . .
C20 N11 Mn3 108.5(7) . .
C19 N11 Mn3 116.5(6) . .
C20 N11 H11 106(6) . .
C19 N11 H11 106(7) . .
Mn3 N11 H11 106(6) . .
C29 N12 C31 121.5(9) . .
C29 N12 Mn3 121.2(7) . .
C31 N12 Mn3 117.1(6) . .
C32 N13 C33 112.6(8) . .
C32 N13 Mn3 106.4(6) . .
C33 N13 Mn3 116.6(7) . .
C32 N13 H13 107(6) . .
C33 N13 H13 107(6) . .
Mn3 N13 H13 107(6) . .
C35 N15 Mn3 150.7(7) . .
C36 N16 Mn5 155.8(7) . .
C42 N17 C46 120.2(7) . .
C42 N17 Mn5 119.6(6) . .
C46 N17 Mn5 120.0(6) . .
C47 N18 C49 119.2(9) . .
C47 N18 Mn5 122.8(7) . .
C49 N18 Mn5 117.7(6) . .
C41 N19 C39 121.3(9) . .
C41 N19 Mn5 122.7(7) . .
C39 N19 Mn5 115.9(6) . .
C37 N20 C38 117.9(11) . .
C37 N20 Mn5 125.7(8) . .
C38 N20 Mn5 107.2(6) . .
C37 N20 H20 100(7) . .
C38 N20 H20 100(7) . .
Mn5 N20 H20 100(7) . .
C51 N21 C50 113.6(10) . .
C51 N21 Mn5 121.5(8) . .
C50 N21 Mn5 107.5(7) . .
C51 N21 H21 104(7) . .
C50 N21 H21 104(7) . .
Mn5 N21 H21 104(7) . .
C52 N22 Mn5 155.4(7) . .
C57 N27 Mn1 147.5(7) 1_665 .
N3 C1 H1A 109.5 . .
N3 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N3 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N3 C2 C3 110.1(9) . .
N3 C2 H2A 109.6 . .
C3 C2 H2A 109.6 . .
N3 C2 H2B 109.6 . .
C3 C2 H2B 109.6 . .
H2A C2 H2B 108.2 . .
N4 C3 C2 109.1(8) . .
N4 C3 H3A 109.9 . .
C2 C3 H3A 109.9 . .
N4 C3 H3B 109.9 . .
C2 C3 H3B 109.9 . .
H3A C3 H3B 108.3 . .
C5 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C5 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N4 C5 C6 115.7(9) . .
N4 C5 C4 126.4(9) . .
C6 C5 C4 117.9(9) . .
N1 C6 C7 119.6(9) . .
N1 C6 C5 114.0(8) . .
C7 C6 C5 126.4(9) . .
C8 C7 C6 119.8(9) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C9 C8 C7 121.0(9) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C8 C9 C10 118.4(9) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
N1 C10 C9 120.8(9) . .
N1 C10 C11 115.0(8) . .
C9 C10 C11 124.2(9) . .
N5 C11 C10 115.3(8) . .
N5 C11 C12 127.8(9) . .
C10 C11 C12 116.9(9) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N5 C13 C14 107.1(8) . .
N5 C13 H13A 110.3 . .
C14 C13 H13A 110.3 . .
N5 C13 H13B 110.3 . .
C14 C13 H13B 110.3 . .
H13A C13 H13B 108.5 . .
N2 C14 C13 107.5(9) . .
N2 C14 H14A 110.2 . .
C13 C14 H14A 110.2 . .
N2 C14 H14B 110.2 . .
C13 C14 H14B 110.2 . .
H14A C14 H14B 108.5 . .
N2 C15 H15A 109.5 . .
N2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N6 C16 Mn2 177.0(7) . .
N7 C17 Mn2 179.1(9) . .
N8 C18 Mn2 175.8(8) . .
N11 C19 H19A 109.5 . .
N11 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N11 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N11 C20 C21 110.8(8) . .
N11 C20 H20A 109.5 . .
C21 C20 H20A 109.5 . .
N11 C20 H20B 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 108.1 . .
N10 C21 C20 107.1(8) . .
N10 C21 H21A 110.3 . .
C20 C21 H21A 110.3 . .
N10 C21 H21B 110.3 . .
C20 C21 H21B 110.3 . .
H21A C21 H21B 108.6 . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N10 C23 C24 116.4(9) . .
N10 C23 C22 125.8(10) . .
C24 C23 C22 117.8(10) . .
N9 C24 C25 119.3(10) . .
N9 C24 C23 113.5(9) . .
C25 C24 C23 127.1(10) . .
C26 C25 C24 119.8(11) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C27 121.3(11) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C26 C27 C28 117.6(11) . .
C26 C27 H27 121.2 . .
C28 C27 H27 121.2 . .
N9 C28 C27 120.6(10) . .
N9 C28 C29 114.3(9) . .
C27 C28 C29 125.1(10) . .
N12 C29 C28 116.1(9) . .
N12 C29 C30 127.0(10) . .
C28 C29 C30 116.9(9) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N12 C31 C32 108.9(8) . .
N12 C31 H31A 109.9 . .
C32 C31 H31A 109.9 . .
N12 C31 H31B 109.9 . .
C32 C31 H31B 109.9 . .
H31A C31 H31B 108.3 . .
N13 C32 C31 110.0(8) . .
N13 C32 H32A 109.7 . .
C31 C32 H32A 109.7 . .
N13 C32 H32B 109.7 . .
C31 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
N13 C33 H33A 109.5 . .
N13 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N13 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N14 C34 Mn4 175.8(10) . .
N15 C35 Mn4 176.4(8) . .
N16 C36 Mn4 178.1(7) . .
N20 C37 H37A 109.5 . .
N20 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N20 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N20 C38 C39 108.5(9) . .
N20 C38 H38A 110.0 . .
C39 C38 H38A 110.0 . .
N20 C38 H38B 110.0 . .
C39 C38 H38B 110.0 . .
H38A C38 H38B 108.4 . .
N19 C39 C38 107.3(9) . .
N19 C39 H39A 110.2 . .
C38 C39 H39A 110.2 . .
N19 C39 H39B 110.2 . .
C38 C39 H39B 110.2 . .
H39A C39 H39B 108.5 . .
C41 C40 H40A 109.5 . .
C41 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C41 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N19 C41 C42 116.2(9) . .
N19 C41 C40 128.1(9) . .
C42 C41 C40 115.6(8) . .
N17 C42 C43 120.2(9) . .
N17 C42 C41 113.3(7) . .
C43 C42 C41 126.5(9) . .
C44 C43 C42 119.6(10) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C45 C44 C43 120.2(9) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C44 C45 C46 119.5(10) . .
C44 C45 H45 120.3 . .
C46 C45 H45 120.3 . .
N17 C46 C45 120.3(9) . .
N17 C46 C47 114.0(8) . .
C45 C46 C47 125.7(10) . .
N18 C47 C46 115.6(9) . .
N18 C47 C48 128.2(10) . .
C46 C47 C48 116.2(9) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N18 C49 C50 108.3(9) . .
N18 C49 H49A 110.0 . .
C50 C49 H49A 110.0 . .
N18 C49 H49B 110.0 . .
C50 C49 H49B 110.0 . .
H49A C49 H49B 108.4 . .
N21 C50 C49 110.9(9) . .
N21 C50 H50A 109.5 . .
C49 C50 H50A 109.5 . .
N21 C50 H50B 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 108.0 . .
N21 C51 H51A 109.5 . .
N21 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N21 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N22 C52 Mn6 173.6(8) . .
N23 C53 Mn6 177.1(10) . .
N24 C54 Mn6 177.7(9) . .
N25 C55 Mn6 175.3(9) . .
N26 C56 Mn6 175.7(9) . .
N27 C57 Mn6 168.5(8) 1_445 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N27 2.203(8) .
Mn1 N6 2.207(8) .
Mn1 N5 2.325(8) .
Mn1 N1 2.341(6) .
Mn1 N4 2.368(8) .
Mn1 N2 2.374(8) .
Mn1 N3 2.427(8) .
Mn2 C16 1.983(9) 2_665
Mn2 C16 1.983(9) .
Mn2 C17 1.984(10) 2_665
Mn2 C17 1.984(10) .
Mn2 C18 2.000(8) .
Mn2 C18 2.000(8) 2_665
Mn3 N15 2.238(7) .
Mn3 N9 2.271(7) .
Mn3 N8 2.310(7) .
Mn3 N10 2.320(8) .
Mn3 N12 2.331(7) .
Mn3 N13 2.368(8) .
Mn3 N11 2.398(9) .
Mn4 C36 1.965(9) 2_666
Mn4 C36 1.965(9) .
Mn4 C34 1.984(11) 2_666
Mn4 C34 1.984(11) .
Mn4 C35 1.987(8) 2_666
Mn4 C35 1.987(8) .
Mn5 N22 2.177(8) .
Mn5 N16 2.182(8) .
Mn5 N19 2.293(8) .
Mn5 N17 2.309(6) .
Mn5 N18 2.337(8) .
Mn5 N21 2.415(9) .
Mn5 N20 2.444(9) .
Mn6 C52 1.970(10) .
Mn6 C57 1.976(9) .
Mn6 C55 1.982(11) .
Mn6 C56 1.989(9) .
Mn6 C53 1.996(10) .
Mn6 C54 1.997(11) .
O10 H10A 0.8499 .
O10 H10B 0.8501 .
N1 C6 1.357(10) .
N1 C10 1.359(10) .
N2 C15 1.392(12) .
N2 C14 1.430(12) .
N2 H2 0.91(9) .
N3 C1 1.429(12) .
N3 C2 1.452(12) .
N3 H3 0.91(9) .
N4 C5 1.249(10) .
N4 C3 1.461(11) .
N5 C11 1.260(10) .
N5 C13 1.478(11) .
N6 C16 1.134(10) .
N7 C17 1.129(10) .
N8 C18 1.153(9) .
N9 C24 1.351(11) .
N9 C28 1.359(10) .
N10 C23 1.229(11) .
N10 C21 1.428(11) .
N11 C20 1.437(12) .
N11 C19 1.478(12) .
N11 H11 0.91(9) .
N12 C29 1.234(10) .
N12 C31 1.435(11) .
N13 C32 1.456(11) .
N13 C33 1.473(12) .
N13 H13 0.91(8) .
N14 C34 1.141(11) .
N15 C35 1.157(9) .
N16 C36 1.145(9) .
N17 C42 1.352(10) .
N17 C46 1.361(10) .
N18 C47 1.245(10) .
N18 C49 1.443(11) .
N19 C41 1.248(10) .
N19 C39 1.471(11) .
N20 C37 1.441(13) .
N20 C38 1.468(14) .
N20 H20 0.91(10) .
N21 C51 1.364(13) .
N21 C50 1.451(14) .
N21 H21 0.91(10) .
N22 C52 1.149(9) .
N23 C53 1.128(11) .
N24 C54 1.134(11) .
N25 C55 1.139(11) .
N26 C56 1.140(10) .
N27 C57 1.144(9) 1_665
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.516(13) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.511(12) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.483(12) .
C6 C7 1.380(11) .
C7 C8 1.368(12) .
C7 H7 0.9300 .
C8 C9 1.363(12) .
C8 H8 0.9300 .
C9 C10 1.386(11) .
C9 H9 0.9300 .
C10 C11 1.473(12) .
C11 C12 1.510(12) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.558(13) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.519(13) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.508(13) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.484(13) .
C24 C25 1.378(13) .
C25 C26 1.364(13) .
C25 H25 0.9300 .
C26 C27 1.381(13) .
C26 H26 0.9300 .
C27 C28 1.384(13) .
C27 H27 0.9300 .
C28 C29 1.492(13) .
C29 C30 1.498(12) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.517(12) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C39 1.513(14) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.500(12) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.481(12) .
C42 C43 1.383(11) .
C43 C44 1.371(13) .
C43 H43 0.9300 .
C44 C45 1.364(13) .
C44 H44 0.9300 .
C45 C46 1.383(11) .
C45 H45 0.9300 .
C46 C47 1.479(12) .
C47 C48 1.490(12) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C50 1.527(14) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C57 N27 1.144(9) 1_445
