#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:54:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180280 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/66/7116666.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_7116666
loop_
_publ_author_name
'L. A. Barrios'
'J. Salinas-Uber'
'O. Roubeau'
'S. J. Teat'
'G. Aromi'
_publ_section_title
;
 Molecular self-recognition: a chiral [Mn(II)6] wheel via donor-acceptor
 pi^...^pi contacts and H-bonds
;
_journal_name_full               Chem.Commun.
_journal_page_first              4631
_journal_paper_doi               10.1039/C5cc00142K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         '2(C70 H40 Mn3 N10 O8), 2(C4 H8 O)'
_chemical_formula_sum            'C148 H96 Mn6 N20 O18'
_chemical_formula_weight         2772.08
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-09-01 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.375(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.159(4)
_cell_length_b                   13.925(2)
_cell_length_c                   41.043(5)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.65
_cell_volume                     14353(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            136525
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        27.100
_diffrn_reflns_theta_max         27.189
_diffrn_reflns_theta_min         2.608
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       'thick losange plate'
_exptl_crystal_F_000             5672
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_platon_squeeze_details
;
;
_refine_diff_density_max         1.508
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1784
_refine_ls_number_reflns         24403
_refine_ls_number_restraints     433
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.1132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0953P)²+85.2245P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2767
_refine_ls_wR_factor_ref         0.2829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20832
_reflns_number_total             24403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc00142k2.cif
_cod_data_source_block           lb592
_cod_database_code               7116666
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.40903(4) 0.76872(7) 0.86664(2) 0.0406(2) Uani 1 1 d . . . . .
Mn2 Mn 0.29204(4) 0.69953(8) 0.78872(3) 0.0458(3) Uani 1 1 d . . . . .
Mn3 Mn 0.15087(4) 0.65357(7) 0.74866(3) 0.0413(3) Uani 1 1 d . . . . .
O1 O 0.39120(17) 0.6505(4) 0.89631(12) 0.0532(12) Uani 1 1 d . . . . .
O2 O 0.32629(18) 0.6820(4) 0.84695(12) 0.0529(12) Uani 1 1 d . . . . .
O3 O 0.37145(18) 0.8988(3) 0.85000(12) 0.0501(12) Uani 1 1 d . . . . .
O4 O 0.30754(18) 0.8526(4) 0.79963(11) 0.0476(11) Uani 1 1 d . . . . .
O5 O 0.2673(2) 0.5509(4) 0.78410(15) 0.0687(16) Uani 1 1 d . . . . .
O6 O 0.17998(19) 0.5177(4) 0.76795(14) 0.0629(15) Uani 1 1 d . . . . .
O7 O 0.21518(17) 0.7273(3) 0.79506(11) 0.0431(10) Uani 1 1 d . . . . .
O8 O 0.13826(18) 0.7977(4) 0.76925(15) 0.0593(13) Uani 1 1 d . . . . .
N1 N 0.4576(2) 0.8464(4) 0.95106(13) 0.0413(12) Uani 1 1 d . . . . .
H1B H 0.4267 0.8524 0.9532 0.050 Uiso 1 1 calc R U . . .
N2 N 0.4633(2) 0.8239(4) 0.92079(14) 0.0437(13) Uani 1 1 d . . . . .
N3 N 0.4937(2) 0.7681(4) 0.87083(15) 0.0496(14) Uani 1 1 d . . . . .
N4 N 0.4107(2) 0.7076(5) 0.81764(16) 0.0567(16) Uani 1 1 d . . . . .
N5 N 0.3735(2) 0.6640(5) 0.78903(16) 0.0615(18) Uani 1 1 d . . . . .
N6 N 0.2508(2) 0.7307(5) 0.73063(14) 0.0511(15) Uani 1 1 d . . . . .
N7 N 0.2015(2) 0.6910(5) 0.72044(14) 0.0506(14) Uani 1 1 d . . . . .
N8 N 0.1017(2) 0.6411(4) 0.69062(14) 0.0477(14) Uani 1 1 d . . . . .
N9 N 0.0648(2) 0.6245(4) 0.74102(15) 0.0475(14) Uani 1 1 d . . . . .
N10 N 0.0354(2) 0.6233(4) 0.76075(16) 0.0510(14) Uani 1 1 d . . . . .
H10A H 0.0486 0.6317 0.7837 0.061 Uiso 1 1 calc R U . . .
C1 C 0.5616(3) 0.8914(6) 1.04100(19) 0.0565(19) Uani 1 1 d . . . . .
H1A H 0.5925 0.8806 1.0359 0.068 Uiso 1 1 calc R U . . .
C2 C 0.5662(3) 0.9140(6) 1.07440(19) 0.060(2) Uani 1 1 d . . . . .
H2A H 0.6007 0.9190 1.0924 0.073 Uiso 1 1 calc R U . . .
C3 C 0.5216(3) 0.9302(5) 1.08304(17) 0.056(2) Uani 1 1 d . . . . .
C4 C 0.5247(4) 0.9557(6) 1.1179(2) 0.068(2) Uani 1 1 d . . . . .
H4A H 0.5586 0.9618 1.1365 0.082 Uiso 1 1 calc R U . . .
C5 C 0.4804(4) 0.9709(7) 1.1244(2) 0.082(3) Uani 1 1 d . . . . .
H5A H 0.4834 0.9865 1.1476 0.098 Uiso 1 1 calc R U . . .
C6 C 0.4296(4) 0.9640(8) 1.0972(2) 0.076(3) Uani 1 1 d . . . . .
H6A H 0.3985 0.9747 1.1021 0.092 Uiso 1 1 calc R U . . .
C7 C 0.4254(3) 0.9419(7) 1.0641(2) 0.067(2) Uani 1 1 d . . . . .
H7A H 0.3910 0.9387 1.0458 0.080 Uiso 1 1 calc R U . . .
C8 C 0.4696(3) 0.9241(5) 1.05617(17) 0.0545(19) Uani 1 1 d . . . . .
C9 C 0.4661(3) 0.8999(5) 1.02165(17) 0.0486(17) Uani 1 1 d . . . . .
H9A H 0.4318 0.8944 1.0034 0.058 Uiso 1 1 calc R U . . .
C10 C 0.5098(3) 0.8843(5) 1.01376(17) 0.0447(16) Uani 1 1 d . . . . .
C11 C 0.5059(3) 0.8589(4) 0.97818(17) 0.0437(16) Uani 1 1 d . . . . .
C12 C 0.5437(3) 0.8442(5) 0.96407(18) 0.0482(17) Uani 1 1 d . . . . .
H12A H 0.5812 0.8482 0.9760 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5159(3) 0.8223(5) 0.92877(18) 0.0458(16) Uani 1 1 d . . . . .
C14 C 0.5336(3) 0.7982(6) 0.9003(2) 0.0547(18) Uani 1 1 d . . . . .
C15 C 0.5860(3) 0.8021(8) 0.9021(3) 0.078(3) Uani 1 1 d . . . . .
H15A H 0.6142 0.8209 0.9232 0.094 Uiso 1 1 calc R U . . .
C16 C 0.5962(3) 0.7786(9) 0.8731(3) 0.094(4) Uani 1 1 d . . . . .
H16A H 0.6315 0.7815 0.8738 0.112 Uiso 1 1 calc R U . . .
C17 C 0.5551(3) 0.7503(8) 0.8424(3) 0.082(3) Uani 1 1 d . . . . .
H17A H 0.5616 0.7367 0.8217 0.099 Uiso 1 1 calc R U . . .
C18 C 0.5042(3) 0.7424(6) 0.8426(2) 0.0582(19) Uani 1 1 d . . . . .
C19 C 0.4575(3) 0.7026(6) 0.8138(2) 0.060(2) Uani 1 1 d . . . . .
C20 C 0.4525(3) 0.6601(8) 0.7827(2) 0.072(3) Uani 1 1 d . . . . .
H20A H 0.4794 0.6492 0.7736 0.087 Uiso 1 1 calc R U . . .
C21 C 0.3987(3) 0.6366(7) 0.7674(2) 0.064(2) Uani 1 1 d . . . . .
C22 C 0.3718(3) 0.5930(7) 0.7321(2) 0.070(3) Uani 1 1 d . . . . .
C23 C 0.3244(4) 0.5527(9) 0.7223(3) 0.098(4) Uani 1 1 d . . . . .
H23A H 0.3072 0.5485 0.7386 0.118 Uiso 1 1 calc R U . . .
C24 C 0.2977(4) 0.5139(10) 0.6862(3) 0.094(4) Uani 1 1 d . . . . .
C25 C 0.2460(5) 0.4852(10) 0.6740(3) 0.106(3) Uani 1 1 d . U . . .
H25A H 0.2268 0.4864 0.6890 0.127 Uiso 1 1 calc R U . . .
C26 C 0.2219(5) 0.4545(10) 0.6398(3) 0.110(3) Uani 1 1 d . U . . .
H26A H 0.1856 0.4357 0.6314 0.133 Uiso 1 1 calc R U . . .
C27 C 0.2497(5) 0.4498(10) 0.6163(3) 0.105(3) Uani 1 1 d . U . . .
H27A H 0.2331 0.4229 0.5934 0.126 Uiso 1 1 calc R U . . .
C28 C 0.2998(4) 0.4842(9) 0.6271(3) 0.097(3) Uani 1 1 d . . . . .
H28A H 0.3181 0.4866 0.6114 0.116 Uiso 1 1 calc R U . . .
C29 C 0.3257(3) 0.5179(8) 0.6638(3) 0.079(3) Uani 1 1 d . . . . .
C30 C 0.3748(4) 0.5573(8) 0.6744(3) 0.084(3) Uani 1 1 d . . . . .
H30A H 0.3936 0.5584 0.6591 0.101 Uiso 1 1 calc R U . . .
C31 C 0.3968(4) 0.5953(7) 0.7073(2) 0.070(2) Uani 1 1 d . . . . .
H31A H 0.4308 0.6249 0.7141 0.084 Uiso 1 1 calc R U . . .
C32 C 0.3454(3) 0.6313(5) 0.8741(2) 0.0526(18) Uani 1 1 d . . . . .
C33 C 0.3168(4) 0.5446(7) 0.8816(3) 0.085(3) Uani 1 1 d . . . . .
C34 C 0.3336(3) 0.9155(5) 0.82092(17) 0.0467(16) Uani 1 1 d . . . . .
C35 C 0.3196(4) 1.0204(6) 0.8111(2) 0.072(2) Uani 1 1 d . . . . .
C36 C 0.2293(3) 0.4948(7) 0.7785(3) 0.082(3) Uani 1 1 d . U . . .
C37 C 0.2402(5) 0.3855(8) 0.7848(4) 0.117(4) Uani 1 1 d . U . . .
C38 C 0.1850(3) 0.7967(5) 0.79358(18) 0.0482(16) Uani 1 1 d . . . . .
C39 C 0.2027(3) 0.8782(7) 0.8199(3) 0.080(3) Uani 1 1 d . . . . .
C41 C 0.3245(3) 0.7996(6) 0.67353(18) 0.0554(18) Uani 1 1 d . . . . .
H41A H 0.3007 0.7731 0.6520 0.067 Uiso 1 1 calc R U . . .
C42 C 0.3714(3) 0.8366(6) 0.67529(19) 0.060(2) Uani 1 1 d . . . . .
H42A H 0.3789 0.8393 0.6545 0.072 Uiso 1 1 calc R U . . .
C43 C 0.4094(3) 0.8712(6) 0.70706(18) 0.0540(18) Uani 1 1 d . . . . .
C44 C 0.4618(3) 0.9005(7) 0.7108(2) 0.071(3) Uani 1 1 d . . . . .
H44A H 0.4721 0.8964 0.6912 0.085 Uiso 1 1 calc R U . . .
C45 C 0.4970(4) 0.9342(7) 0.7422(2) 0.071(2) Uani 1 1 d . . . . .
H45A H 0.5316 0.9534 0.7443 0.085 Uiso 1 1 calc R U . . .
C46 C 0.4828(3) 0.9407(7) 0.7714(2) 0.074(3) Uani 1 1 d . . . . .
H46A H 0.5074 0.9651 0.7932 0.089 Uiso 1 1 calc R U . . .
C47 C 0.4332(3) 0.9118(7) 0.7685(2) 0.073(3) Uani 1 1 d . . . . .
H47A H 0.4236 0.9170 0.7884 0.087 Uiso 1 1 calc R U . . .
C48 C 0.3955(3) 0.8743(6) 0.73667(17) 0.0511(17) Uani 1 1 d . . . . .
C49 C 0.3459(3) 0.8401(7) 0.73398(18) 0.062(2) Uani 1 1 d . . . . .
H49A H 0.3364 0.8446 0.7539 0.075 Uiso 1 1 calc R U . . .
C50 C 0.3100(3) 0.7997(6) 0.70333(18) 0.0514(17) Uani 1 1 d . . . . .
C51 C 0.2607(3) 0.7562(6) 0.70139(18) 0.0566(19) Uani 1 1 d . . . . .
C52 C 0.2162(3) 0.7300(6) 0.67146(18) 0.058(2) Uani 1 1 d . . . . .
H52A H 0.2118 0.7369 0.6475 0.070 Uiso 1 1 calc R U . . .
C53 C 0.1801(3) 0.6924(6) 0.68421(18) 0.0537(18) Uani 1 1 d . . . . .
C54 C 0.1250(3) 0.6566(6) 0.66793(18) 0.0526(18) Uani 1 1 d . . . . .
C55 C 0.0978(3) 0.6422(7) 0.6321(2) 0.071(2) Uani 1 1 d . . . . .
H55A H 0.1145 0.6538 0.6159 0.085 Uiso 1 1 calc R U . . .
C56 C 0.0455(3) 0.6102(9) 0.6206(2) 0.086(3) Uani 1 1 d . . . . .
H56A H 0.0265 0.5976 0.5963 0.103 Uiso 1 1 calc R U . . .
C57 C 0.0205(3) 0.5963(7) 0.6443(2) 0.070(2) Uani 1 1 d . . . . .
H57A H -0.0155 0.5758 0.6365 0.084 Uiso 1 1 calc R U . . .
C58 C 0.0501(3) 0.6136(5) 0.67947(19) 0.0508(17) Uani 1 1 d . . . . .
C59 C 0.0299(2) 0.6082(5) 0.70782(19) 0.0508(17) Uani 1 1 d . . . . .
C60 C -0.0214(3) 0.5984(6) 0.7073(2) 0.060(2) Uani 1 1 d . . . . .
H60A H -0.0531 0.5873 0.6873 0.072 Uiso 1 1 calc R U . . .
C61 C -0.0169(3) 0.6078(6) 0.7416(2) 0.0551(18) Uani 1 1 d . . . . .
C62 C -0.0573(3) 0.6047(7) 0.7578(2) 0.066(2) Uani 1 1 d . . . . .
C63 C -0.0464(3) 0.6146(6) 0.7916(2) 0.063(2) Uani 1 1 d . . . . .
H63A H -0.0105 0.6271 0.8066 0.076 Uiso 1 1 calc R U . . .
C64 C -0.0837(4) 0.6079(8) 0.8071(3) 0.082(3) Uani 1 1 d . . . . .
C65 C -0.0740(4) 0.6139(8) 0.8420(3) 0.090(3) Uani 1 1 d . . . . .
H65A H -0.0382 0.6236 0.8577 0.109 Uiso 1 1 calc R U . . .
C66 C -0.1124(6) 0.6070(10) 0.8563(4) 0.114(4) Uani 1 1 d . . . . .
H66A H -0.1036 0.6118 0.8809 0.137 Uiso 1 1 calc R U . . .
C67 C -0.1637(6) 0.5929(12) 0.8334(4) 0.132(4) Uani 1 1 d . U . . .
H67A H -0.1905 0.5843 0.8427 0.158 Uiso 1 1 calc R U . . .
C68 C -0.1776(6) 0.5906(13) 0.7986(4) 0.140(3) Uani 1 1 d . U . . .
H68A H -0.2141 0.5881 0.7834 0.167 Uiso 1 1 calc R U . . .
C69 C -0.1374(6) 0.5920(13) 0.7844(4) 0.132(3) Uani 1 1 d . U . . .
C70 C -0.1498(6) 0.5945(13) 0.7477(4) 0.137(3) Uani 1 1 d . U . . .
H70A H -0.1859 0.5968 0.7319 0.165 Uiso 1 1 calc R U . . .
C71 C -0.1102(5) 0.5938(12) 0.7350(4) 0.130(4) Uani 1 1 d . U . . .
H71A H -0.1187 0.5859 0.7104 0.157 Uiso 1 1 calc R U . . .
Mn4 Mn 0.07571(4) 0.82908(9) 0.84710(3) 0.0516(3) Uani 1 1 d . . . . .
Mn5 Mn 0.18666(4) 0.79198(9) 0.92996(3) 0.0565(3) Uani 1 1 d . . . . .
Mn6 Mn 0.32676(4) 0.71737(9) 0.97564(3) 0.0508(3) Uani 1 1 d . . . . .
O9 O 0.09120(19) 0.6813(4) 0.82992(13) 0.0580(13) Uani 1 1 d . . . . .
O10 O 0.15474(19) 0.7502(4) 0.87283(13) 0.0577(13) Uani 1 1 d . . . . .
O11 O 0.11158(19) 0.9634(4) 0.85513(15) 0.0648(15) Uani 1 1 d . . . . .
O12 O 0.1748(2) 0.9368(4) 0.90818(15) 0.0698(16) Uani 1 1 d . . . . .
O13 O 0.20166(18) 0.6403(4) 0.94138(14) 0.0616(14) Uani 1 1 d . . . . .
O14 O 0.28637(18) 0.5890(4) 0.96033(14) 0.0633(15) Uani 1 1 d . . . . .
O15 O 0.26840(17) 0.8013(4) 0.92614(13) 0.0550(13) Uani 1 1 d . . . . .
O16 O 0.35331(17) 0.8365(4) 0.95101(12) 0.0513(12) Uani 1 1 d . . . . .
N11 N 0.0384(2) 0.8581(4) 0.75921(15) 0.0526(15) Uani 1 1 d . . . . .
H11C H 0.0704 0.8508 0.7589 0.063 Uiso 1 1 calc R U . . .
N12 N 0.0282(2) 0.8542(4) 0.78845(16) 0.0512(15) Uani 1 1 d . . . . .
N13 N -0.0105(2) 0.8439(5) 0.83775(16) 0.0542(15) Uani 1 1 d . . . . .
N14 N 0.0674(2) 0.8066(5) 0.89745(16) 0.0566(16) Uani 1 1 d . . . . .
N15 N 0.1023(2) 0.7759(5) 0.92986(16) 0.0575(16) Uani 1 1 d . . . . .
N16 N 0.2291(2) 0.8339(5) 0.98615(18) 0.0612(17) Uani 1 1 d . . . . .
N17 N 0.2769(2) 0.7856(5) 1.00025(17) 0.0586(16) Uani 1 1 d . . . . .
N18 N 0.3729(2) 0.7211(5) 1.03406(16) 0.0570(17) Uani 1 1 d . . . . .
N19 N 0.4098(2) 0.6574(5) 0.98769(16) 0.0561(16) Uani 1 1 d . . . . .
N20 N 0.4391(2) 0.6324(4) 0.96918(16) 0.0535(16) Uani 1 1 d . . . . .
H20B H 0.4259 0.6249 0.9462 0.064 Uiso 1 1 calc R U . . .
C81 C 0.0420(3) 0.8592(6) 0.6890(2) 0.064(2) Uani 1 1 d . . . . .
H81A H 0.0718 0.8345 0.7081 0.077 Uiso 1 1 calc R U . . .
C82 C 0.0457(3) 0.8692(7) 0.6570(2) 0.073(3) Uani 1 1 d . . . . .
H82A H 0.0754 0.8425 0.6534 0.088 Uiso 1 1 calc R U . . .
C83 C 0.0061(3) 0.9187(9) 0.6290(3) 0.084(3) Uani 1 1 d . . . . .
C84 C 0.0099(4) 0.9405(10) 0.5961(3) 0.103(4) Uani 1 1 d . . . . .
H84A H 0.0400 0.9187 0.5918 0.124 Uiso 1 1 calc R U . . .
C85 C -0.0285(4) 0.9916(11) 0.5706(3) 0.109(4) Uani 1 1 d . . . . .
H85A H -0.0245 1.0075 0.5492 0.131 Uiso 1 1 calc R U . . .
C86 C -0.0734(4) 1.0202(10) 0.5765(3) 0.096(4) Uani 1 1 d . . . . .
H86A H -0.1010 1.0531 0.5583 0.116 Uiso 1 1 calc R U . . .
C87 C -0.0796(4) 1.0023(9) 0.6081(3) 0.088(3) Uani 1 1 d . . . . .
H87A H -0.1104 1.0242 0.6116 0.106 Uiso 1 1 calc R U . . .
C88 C -0.0392(3) 0.9509(7) 0.6352(2) 0.070(2) Uani 1 1 d . . . . .
C89 C -0.0431(3) 0.9331(7) 0.6677(2) 0.071(2) Uani 1 1 d . . . . .
H89A H -0.0737 0.9553 0.6713 0.085 Uiso 1 1 calc R U . . .
C90 C -0.0035(3) 0.8835(6) 0.6951(2) 0.063(2) Uani 1 1 d . . . . .
C91 C -0.0063(3) 0.8746(6) 0.7297(2) 0.0552(19) Uani 1 1 d . . . . .
C92 C -0.0474(3) 0.8806(6) 0.7421(2) 0.0570(19) Uani 1 1 d . . . . .
H92A H -0.0840 0.8913 0.7283 0.068 Uiso 1 1 calc R U . . .
C93 C -0.0251(3) 0.8680(5) 0.7782(2) 0.0537(18) Uani 1 1 d . . . . .
C94 C -0.0462(3) 0.8671(6) 0.8054(2) 0.0558(19) Uani 1 1 d . . . . .
C95 C -0.0996(3) 0.8831(7) 0.8005(2) 0.070(2) Uani 1 1 d . . . . .
H95A H -0.1253 0.8990 0.7779 0.084 Uiso 1 1 calc R U . . .
C96 C -0.1140(3) 0.8751(8) 0.8293(3) 0.083(3) Uani 1 1 d . . . . .
H96A H -0.1501 0.8855 0.8262 0.100 Uiso 1 1 calc R U . . .
C97 C -0.0779(3) 0.8528(8) 0.8616(2) 0.078(3) Uani 1 1 d . . . . .
H97A H -0.0879 0.8490 0.8814 0.094 Uiso 1 1 calc R U . . .
C98 C -0.0248(3) 0.8354(6) 0.8653(2) 0.061(2) Uani 1 1 d . . . . .
C99 C 0.0190(3) 0.8090(6) 0.8983(2) 0.0585(19) Uani 1 1 d . . . . .
C100 C 0.0205(3) 0.7794(7) 0.9305(2) 0.071(2) Uani 1 1 d . . . . .
H10B H -0.0087 0.7742 0.9378 0.085 Uiso 1 1 calc R U . . .
C101 C 0.0736(3) 0.7587(6) 0.9503(2) 0.060(2) Uani 1 1 d . . . . .
C102 C 0.0968(3) 0.7238(7) 0.9867(2) 0.069(2) Uani 1 1 d . . . . .
C103 C 0.1439(3) 0.6811(7) 1.0004(2) 0.071(2) Uani 1 1 d . . . . .
H10C H 0.1639 0.6727 0.9860 0.085 Uiso 1 1 calc R U . . .
C104 C 0.1661(3) 0.6469(7) 1.0361(2) 0.072(2) Uani 1 1 d . . . . .
C105 C 0.2164(5) 0.6126(10) 1.0509(3) 0.107(3) Uani 1 1 d . U . . .
H10D H 0.2382 0.6090 1.0375 0.129 Uiso 1 1 calc R U . . .
C106 C 0.2358(5) 0.5828(10) 1.0856(3) 0.110(3) Uani 1 1 d . U . . .
H10E H 0.2712 0.5591 1.0960 0.132 Uiso 1 1 calc R U . . .
C107 C 0.2040(5) 0.5869(10) 1.1060(3) 0.106(3) Uani 1 1 d . U . . .
H10F H 0.2171 0.5623 1.1293 0.127 Uiso 1 1 calc R U . . .
C108 C 0.1566(4) 0.6246(8) 1.0927(3) 0.085(3) Uani 1 1 d . . . . .
H10G H 0.1360 0.6300 1.1068 0.102 Uiso 1 1 calc R U . . .
C109 C 0.1349(3) 0.6586(7) 1.0563(2) 0.071(2) Uani 1 1 d . . . . .
C110 C 0.0862(4) 0.7037(10) 1.0422(3) 0.104(4) Uani 1 1 d . . . . .
H11A H 0.0652 0.7123 1.0559 0.125 Uiso 1 1 calc R U . . .
C111 C 0.0687(4) 0.7351(9) 1.0089(3) 0.091(3) Uani 1 1 d . U . . .
H11B H 0.0353 0.7670 0.9998 0.109 Uiso 1 1 calc R U . . .
C112 C 0.1390(3) 0.6811(7) 0.8521(2) 0.059(2) Uani 1 1 d . . . . .
C113 C 0.1771(4) 0.6016(8) 0.8530(3) 0.084(3) Uani 1 1 d . . . . .
C114 C 0.1502(3) 0.9887(6) 0.8819(2) 0.069(2) Uani 1 1 d . . . . .
C115 C 0.1714(5) 1.0933(8) 0.8824(3) 0.112(4) Uani 1 1 d . U . . .
C116 C 0.2360(3) 0.5767(6) 0.9512(2) 0.058(2) Uani 1 1 d . . . . .
C117 C 0.2191(4) 0.4731(7) 0.9533(3) 0.094(4) Uani 1 1 d . U . . .
C118 C 0.3069(3) 0.8562(6) 0.92884(18) 0.0503(17) Uani 1 1 d . . . . .
C119 C 0.3000(3) 0.9457(6) 0.9064(2) 0.062(2) Uani 1 1 d . . . . .
C121 C 0.1499(4) 0.9893(9) 0.9763(3) 0.104(3) Uani 1 1 d . U . . .
H121 H 0.1566 0.9689 0.9563 0.125 Uiso 1 1 calc R U . A 1
C122 C 0.1187(6) 1.0684(16) 0.9729(6) 0.103(3) Uani 0.532(8) 1 d . U P B 1
C123 C 0.1017(7) 1.1356(16) 0.9452(5) 0.098(3) Uani 0.532(8) 1 d . U P B 1
H12E H 0.1119 1.1239 0.9259 0.118 Uiso 0.532(8) 1 calc R U P B 1
C124 C 0.0704(7) 1.2198(18) 0.9433(5) 0.096(4) Uani 0.532(8) 1 d . U P B 1
H12B H 0.0635 1.2667 0.9253 0.115 Uiso 0.532(8) 1 calc R U P B 1
C125 C 0.0507(8) 1.2271(18) 0.9706(5) 0.101(4) Uani 0.532(8) 1 d . U P B 1
H12C H 0.0254 1.2755 0.9693 0.121 Uiso 0.532(8) 1 calc R U P B 1
C126 C 0.0677(8) 1.1642(19) 0.9994(6) 0.107(3) Uani 0.532(8) 1 d . U P B 1
H12F H 0.0548 1.1744 1.0176 0.129 Uiso 0.532(8) 1 calc R U P B 1
C127 C 0.1033(9) 1.086(2) 1.0030(6) 0.106(3) Uani 0.532(8) 1 d . U P B 1
C222 C 0.0958(10) 1.0291(15) 0.9695(7) 0.108(3) Uani 0.468(8) 1 d . U P B 2
H222 H 0.0761 1.0548 0.9468 0.129 Uiso 0.468(8) 1 calc R U P B 2
C223 C 0.0728(10) 1.0306(14) 0.9943(6) 0.110(3) Uani 0.468(8) 1 d . U P B 2
C224 C 0.0201(10) 1.073(2) 0.9865(7) 0.113(4) Uani 0.468(8) 1 d . U P B 2
H22E H -0.0001 1.1023 0.9646 0.136 Uiso 0.468(8) 1 calc R U P B 2
C225 C 0.0035(11) 1.066(2) 1.0122(7) 0.115(4) Uani 0.468(8) 1 d . U P B 2
H22A H -0.0317 1.0856 1.0082 0.138 Uiso 0.468(8) 1 calc R U P B 2
C226 C 0.0327(11) 1.032(2) 1.0431(7) 0.118(5) Uani 0.468(8) 1 d . U P B 2
H22B H 0.0173 1.0348 1.0604 0.141 Uiso 0.468(8) 1 calc R U P B 2
C227 C 0.0783(11) 0.998(2) 1.0531(7) 0.115(4) Uani 0.468(8) 1 d . U P B 2
H227 H 0.0933 0.9660 1.0751 0.138 Uiso 0.468(8) 1 calc R U P B 2
C128 C 0.1100(5) 1.0073(11) 1.0296(3) 0.118(3) Uani 1 1 d . U . . .
H128 H 0.0871 0.9989 1.0420 0.142 Uiso 0.532(8) 1 calc R U P B 1
C129 C 0.1548(5) 0.9464(10) 1.0343(3) 0.106(3) Uani 1 1 d . U . . .
H12D H 0.1720 0.9133 1.0559 0.127 Uiso 1 1 calc R U . . .
C130 C 0.1727(4) 0.9361(8) 1.0074(2) 0.080(3) Uani 1 1 d . . . . .
C131 C 0.2194(3) 0.8741(7) 1.0132(2) 0.069(2) Uani 1 1 d . . . . .
C132 C 0.2600(3) 0.8508(7) 1.0450(2) 0.069(2) Uani 1 1 d . . . . .
H13A H 0.2629 0.8680 1.0681 0.083 Uiso 1 1 calc R U . . .
C133 C 0.2957(3) 0.7960(6) 1.0354(2) 0.063(2) Uani 1 1 d . . . . .
C134 C 0.3483(3) 0.7544(6) 1.0549(2) 0.060(2) Uani 1 1 d . . . . .
C135 C 0.3733(4) 0.7527(8) 1.0908(2) 0.076(3) Uani 1 1 d . . . . .
H13B H 0.3557 0.7745 1.1055 0.091 Uiso 1 1 calc R U . . .
C136 C 0.4252(4) 0.7184(8) 1.1052(2) 0.081(3) Uani 1 1 d . . . . .
H13C H 0.4433 0.7166 1.1301 0.098 Uiso 1 1 calc R U . . .
C137 C 0.4507(4) 0.6871(7) 1.0841(2) 0.078(3) Uani 1 1 d . . . . .
H13D H 0.4864 0.6649 1.0940 0.094 Uiso 1 1 calc R U . . .
C138 C 0.4230(3) 0.6887(6) 1.0479(2) 0.060(2) Uani 1 1 d . . . . .
C139 C 0.4445(3) 0.6590(5) 1.0220(2) 0.056(2) Uani 1 1 d . . . . .
C140 C 0.4953(3) 0.6361(5) 1.0240(2) 0.060(2) Uani 1 1 d . . . . .
H14A H 0.5266 0.6323 1.0448 0.072 Uiso 1 1 calc R U . . .
C141 C 0.4917(3) 0.6198(5) 0.9897(2) 0.055(2) Uani 1 1 d . . . . .
C142 C 0.5313(3) 0.5963(5) 0.9753(2) 0.061(2) Uani 1 1 d . . . . .
C143 C 0.5189(3) 0.5816(6) 0.9401(2) 0.064(2) Uani 1 1 d . . . . .
H14B H 0.4826 0.5860 0.9246 0.077 Uiso 1 1 calc R U . . .
C144 C 0.5565(4) 0.5606(7) 0.9254(3) 0.078(3) Uani 1 1 d . . . . .
C145 C 0.5455(4) 0.5478(8) 0.8900(3) 0.094(3) Uani 1 1 d . . . . .
H14C H 0.5091 0.5512 0.8745 0.112 Uiso 1 1 calc R U . . .
C146 C 0.5813(6) 0.5310(12) 0.8752(4) 0.133(4) Uani 1 1 d . U . . .
H14D H 0.5714 0.5282 0.8504 0.160 Uiso 1 1 calc R U . . .
C147 C 0.6357(6) 0.5173(13) 0.8994(5) 0.144(4) Uani 1 1 d . U . . .
H14E H 0.6625 0.5010 0.8908 0.173 Uiso 1 1 calc R U . . .
C148 C 0.6484(5) 0.5281(12) 0.9350(4) 0.143(5) Uani 1 1 d . U . . .
H14F H 0.6845 0.5197 0.9504 0.171 Uiso 1 1 calc R U . . .
C149 C 0.6114(4) 0.5505(9) 0.9496(4) 0.105(4) Uani 1 1 d . . . . .
C150 C 0.6232(4) 0.5630(8) 0.9852(3) 0.096(4) Uani 1 1 d . . . . .
H15B H 0.6590 0.5548 1.0012 0.115 Uiso 1 1 calc R U . . .
C151 C 0.5854(3) 0.5865(6) 0.9982(3) 0.074(3) Uani 1 1 d . . . . .
H15C H 0.5955 0.5965 1.0228 0.089 Uiso 1 1 calc R U . . .
O1S O 0.3995(6) 0.4530(11) 0.8361(5) 0.222(5) Uani 1 1 d . U . . .
C1S C 0.4101(10) 0.3966(17) 0.8118(8) 0.227(6) Uani 1 1 d . U . . .
H1SA H 0.4424 0.4222 0.8093 0.272 Uiso 1 1 calc R U . . .
H1SB H 0.3802 0.4043 0.7888 0.272 Uiso 1 1 calc R U . . .
C2S C 0.4182(10) 0.2918(16) 0.8194(8) 0.237(6) Uani 1 1 d . U . . .
H2SA H 0.4560 0.2723 0.8271 0.284 Uiso 1 1 calc R U . . .
H2SB H 0.3957 0.2514 0.7994 0.284 Uiso 1 1 calc R U . . .
C3S C 0.3967(9) 0.2935(16) 0.8524(7) 0.226(6) Uani 1 1 d . U . . .
H3SA H 0.3576 0.2848 0.8434 0.272 Uiso 1 1 calc R U . . .
H3SB H 0.4137 0.2417 0.8695 0.272 Uiso 1 1 calc R U . . .
C4S C 0.4124(8) 0.3934(14) 0.8701(7) 0.211(6) Uani 1 1 d . U . . .
H4SA H 0.3902 0.4123 0.8834 0.253 Uiso 1 1 calc R U . . .
H4SB H 0.4506 0.3968 0.8856 0.253 Uiso 1 1 calc R U . . .
O2S O 0.3187(5) 0.1190(9) 0.9802(4) 0.188(4) Uani 1 1 d . U . . .
C5S C 0.2974(8) 0.2008(14) 0.9725(7) 0.193(5) Uani 1 1 d . U . . .
H5SA H 0.2678 0.2012 0.9491 0.231 Uiso 1 1 calc R U . . .
H5SB H 0.3236 0.2511 0.9733 0.231 Uiso 1 1 calc R U . . .
C6S C 0.2756(8) 0.2125(13) 1.0051(6) 0.193(5) Uani 1 1 d . U . . .
H6SA H 0.2993 0.2554 1.0237 0.231 Uiso 1 1 calc R U . . .
H6SB H 0.2390 0.2392 0.9962 0.231 Uiso 1 1 calc R U . . .
C7S C 0.2763(8) 0.1159(13) 1.0186(6) 0.187(5) Uani 1 1 d . U . . .
H7SA H 0.2409 0.0969 1.0181 0.224 Uiso 1 1 calc R U . . .
H7SB H 0.3031 0.1095 1.0429 0.224 Uiso 1 1 calc R U . . .
C8S C 0.2927(7) 0.0541(13) 0.9910(6) 0.180(5) Uani 1 1 d . U . . .
H8SA H 0.3159 -0.0007 1.0027 0.216 Uiso 1 1 calc R U . . .
H8SB H 0.2609 0.0302 0.9713 0.216 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Mn Mn 0.2237 0.8587
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0040
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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
O3 Mn1 N4 102.5(2) . .
O3 Mn1 O1 130.7(2) . .
N4 Mn1 O1 107.5(2) . .
O3 Mn1 N3 113.1(2) . .
N4 Mn1 N3 72.0(2) . .
O1 Mn1 N3 112.9(2) . .
O3 Mn1 N2 94.7(2) . .
N4 Mn1 N2 142.2(2) . .
O1 Mn1 N2 84.84(18) . .
N3 Mn1 N2 70.3(2) . .
O3 Mn1 O2 92.79(18) . .
N4 Mn1 O2 80.8(2) . .
O1 Mn1 O2 55.78(16) . .
N3 Mn1 O2 145.6(2) . .
N2 Mn1 O2 132.16(19) . .
O5 Mn2 O4 168.7(2) . .
O5 Mn2 O2 88.7(2) . .
O4 Mn2 O2 85.29(18) . .
O5 Mn2 O7 84.4(2) . .
O4 Mn2 O7 85.59(17) . .
O2 Mn2 O7 85.46(17) . .
O5 Mn2 N6 94.5(2) . .
O4 Mn2 N6 90.5(2) . .
O2 Mn2 N6 173.1(2) . .
O7 Mn2 N6 88.85(18) . .
O5 Mn2 N5 93.5(2) . .
O4 Mn2 N5 95.8(2) . .
O2 Mn2 N5 87.8(2) . .
O7 Mn2 N5 173.0(2) . .
N6 Mn2 N5 98.0(2) . .
O6 Mn3 N7 101.2(2) . .
O6 Mn3 N8 108.5(2) . .
N7 Mn3 N8 72.3(2) . .
O6 Mn3 O8 139.0(2) . .
N7 Mn3 O8 101.8(2) . .
N8 Mn3 O8 110.6(2) . .
O6 Mn3 N9 96.4(2) . .
N7 Mn3 N9 142.7(2) . .
N8 Mn3 N9 71.1(2) . .
O8 Mn3 N9 85.1(2) . .
O6 Mn3 O7 91.84(18) . .
N7 Mn3 O7 84.16(18) . .
N8 Mn3 O7 151.2(2) . .
O8 Mn3 O7 57.55(17) . .
N9 Mn3 O7 128.00(19) . .
O6 Mn3 C38 116.1(2) . .
N7 Mn3 C38 93.8(2) . .
N8 Mn3 C38 135.1(2) . .
O8 Mn3 C38 29.1(2) . .
N9 Mn3 C38 107.5(2) . .
O7 Mn3 C38 28.45(18) . .
C32 O1 Mn1 97.0(4) . .
C32 O2 Mn2 151.7(5) . .
C32 O2 Mn1 88.0(4) . .
Mn2 O2 Mn1 105.1(2) . .
C34 O3 Mn1 126.5(5) . .
C34 O4 Mn2 147.2(4) . .
C36 O5 Mn2 145.6(5) . .
C36 O6 Mn3 123.4(6) . .
C38 O7 Mn2 138.7(4) . .
C38 O7 Mn3 91.6(4) . .
Mn2 O7 Mn3 106.12(18) . .
C38 O8 Mn3 92.1(4) . .
N2 N1 C11 111.5(5) . .
N2 N1 H1B 124.3 . .
C11 N1 H1B 124.3 . .
C13 N2 N1 105.4(5) . .
C13 N2 Mn1 117.8(4) . .
N1 N2 Mn1 135.9(4) . .
C18 N3 C14 119.7(6) . .
C18 N3 Mn1 118.9(4) . .
C14 N3 Mn1 121.3(5) . .
C19 N4 N5 107.5(6) . .
C19 N4 Mn1 118.4(5) . .
N5 N4 Mn1 133.9(5) . .
N4 N5 C21 107.2(6) . .
N4 N5 Mn2 108.0(4) . .
C21 N5 Mn2 142.0(5) . .
N7 N6 C51 109.5(5) . .
N7 N6 Mn2 106.3(4) . .
C51 N6 Mn2 142.2(4) . .
N6 N7 C53 106.7(6) . .
N6 N7 Mn3 133.1(4) . .
C53 N7 Mn3 119.2(4) . .
C54 N8 C58 121.2(6) . .
C54 N8 Mn3 118.7(4) . .
C58 N8 Mn3 120.1(5) . .
N10 N9 C59 104.9(5) . .
N10 N9 Mn3 137.7(4) . .
C59 N9 Mn3 117.3(5) . .
N9 N10 C61 112.8(6) . .
N9 N10 H10A 123.6 . .
C61 N10 H10A 123.6 . .
C2 C1 C10 119.2(8) . .
C2 C1 H1A 120.4 . .
C10 C1 H1A 120.4 . .
C1 C2 C3 122.2(7) . .
C1 C2 H2A 118.9 . .
C3 C2 H2A 118.9 . .
C2 C3 C8 119.4(7) . .
C2 C3 C4 124.0(7) . .
C8 C3 C4 116.6(8) . .
C5 C4 C3 121.1(8) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C4 C5 C6 120.8(8) . .
C4 C5 H5A 119.6 . .
C6 C5 H5A 119.6 . .
C7 C6 C5 119.5(9) . .
C7 C6 H6A 120.2 . .
C5 C6 H6A 120.2 . .
C6 C7 C8 121.8(8) . .
C6 C7 H7A 119.1 . .
C8 C7 H7A 119.1 . .
C7 C8 C9 122.8(7) . .
C7 C8 C3 120.2(7) . .
C9 C8 C3 117.0(7) . .
C10 C9 C8 122.7(6) . .
C10 C9 H9A 118.6 . .
C8 C9 H9A 118.6 . .
C9 C10 C1 119.4(7) . .
C9 C10 C11 122.5(6) . .
C1 C10 C11 118.1(7) . .
C12 C11 N1 106.1(6) . .
C12 C11 C10 132.5(6) . .
N1 C11 C10 121.5(6) . .
C11 C12 C13 106.1(6) . .
C11 C12 H12A 127.0 . .
C13 C12 H12A 126.9 . .
N2 C13 C12 110.9(6) . .
N2 C13 C14 116.9(6) . .
C12 C13 C14 132.2(6) . .
N3 C14 C15 120.8(7) . .
N3 C14 C13 113.1(6) . .
C15 C14 C13 126.0(7) . .
C16 C15 C14 119.1(8) . .
C16 C15 H15A 120.4 . .
C14 C15 H15A 120.4 . .
C15 C16 C17 120.2(8) . .
C15 C16 H16A 119.9 . .
C17 C16 H16A 119.9 . .
C16 C17 C18 118.6(8) . .
C16 C17 H17A 120.7 . .
C18 C17 H17A 120.7 . .
N3 C18 C17 121.4(7) . .
N3 C18 C19 113.0(6) . .
C17 C18 C19 125.6(7) . .
N4 C19 C20 111.7(7) . .
N4 C19 C18 117.0(7) . .
C20 C19 C18 131.4(7) . .
C19 C20 C21 103.8(7) . .
C19 C20 H20A 128.1 . .
C21 C20 H20A 128.1 . .
N5 C21 C20 109.8(7) . .
N5 C21 C22 124.6(7) . .
C20 C21 C22 125.5(7) . .
C23 C22 C31 118.0(8) . .
C23 C22 C21 122.2(9) . .
C31 C22 C21 119.9(8) . .
C22 C23 C24 120.5(10) . .
C22 C23 H23A 119.7 . .
C24 C23 H23A 119.7 . .
C25 C24 C29 120.9(10) . .
C25 C24 C23 121.2(9) . .
C29 C24 C23 117.4(9) . .
C24 C25 C26 119.6(12) . .
C24 C25 H25A 120.2 . .
C26 C25 H25A 120.2 . .
C25 C26 C27 122.2(12) . .
C25 C26 H26A 118.9 . .
C27 C26 H26A 118.9 . .
C28 C27 C26 119.1(11) . .
C28 C27 H27A 120.5 . .
C26 C27 H27A 120.5 . .
C27 C28 C29 118.5(11) . .
C27 C28 H28A 120.7 . .
C29 C28 H28A 120.7 . .
C30 C29 C24 121.4(9) . .
C30 C29 C28 119.1(10) . .
C24 C29 C28 119.4(9) . .
C29 C30 C31 119.1(10) . .
C29 C30 H30A 120.5 . .
C31 C30 H30A 120.5 . .
C30 C31 C22 123.5(10) . .
C30 C31 H31A 118.2 . .
C22 C31 H31A 118.2 . .
O2 C32 O1 119.1(7) . .
O2 C32 C33 123.6(7) . .
O1 C32 C33 117.3(7) . .
O4 C34 O3 124.9(7) . .
O4 C34 C35 118.0(6) . .
O3 C34 C35 117.1(6) . .
O5 C36 O6 126.4(8) . .
O5 C36 C37 119.5(8) . .
O6 C36 C37 114.1(9) . .
O7 C38 O8 118.8(6) . .
O7 C38 C39 121.2(6) . .
O8 C38 C39 120.0(7) . .
O7 C38 Mn3 60.0(3) . .
O8 C38 Mn3 58.8(4) . .
C39 C38 Mn3 177.7(6) . .
C42 C41 C50 121.2(7) . .
C42 C41 H41A 119.4 . .
C50 C41 H41A 119.4 . .
C41 C42 C43 121.7(6) . .
C41 C42 H42A 119.1 . .
C43 C42 H42A 119.1 . .
C48 C43 C42 117.9(6) . .
C48 C43 C44 118.9(6) . .
C42 C43 C44 123.2(7) . .
C45 C44 C43 120.7(7) . .
C45 C44 H44A 119.6 . .
C43 C44 H44A 119.6 . .
C44 C45 C46 120.7(8) . .
C44 C45 H45A 119.6 . .
C46 C45 H45A 119.6 . .
C47 C46 C45 119.4(7) . .
C47 C46 H46A 120.3 . .
C45 C46 H46A 120.3 . .
C46 C47 C48 122.2(7) . .
C46 C47 H47A 118.9 . .
C48 C47 H47A 118.9 . .
C49 C48 C43 119.5(6) . .
C49 C48 C47 122.5(7) . .
C43 C48 C47 118.0(7) . .
C50 C49 C48 122.4(7) . .
C50 C49 H49A 118.8 . .
C48 C49 H49A 118.8 . .
C49 C50 C41 116.9(7) . .
C49 C50 C51 122.5(6) . .
C41 C50 C51 120.5(6) . .
N6 C51 C52 108.0(6) . .
N6 C51 C50 123.1(6) . .
C52 C51 C50 128.9(7) . .
C53 C52 C51 105.4(6) . .
C53 C52 H52A 127.3 . .
C51 C52 H52A 127.3 . .
N7 C53 C52 110.3(6) . .
N7 C53 C54 115.0(6) . .
C52 C53 C54 134.6(7) . .
N8 C54 C55 121.1(7) . .
N8 C54 C53 114.2(6) . .
C55 C54 C53 124.7(7) . .
C54 C55 C56 118.1(8) . .
C54 C55 H55A 121.0 . .
C56 C55 H55A 121.0 . .
C55 C56 C57 120.9(7) . .
C55 C56 H56A 119.6 . .
C57 C56 H56A 119.6 . .
C58 C57 C56 117.4(7) . .
C58 C57 H57A 121.3 . .
C56 C57 H57A 121.3 . .
N8 C58 C57 121.3(7) . .
N8 C58 C59 113.5(6) . .
C57 C58 C59 125.2(7) . .
N9 C59 C60 110.2(7) . .
N9 C59 C58 117.5(6) . .
C60 C59 C58 131.9(6) . .
C61 C60 C59 106.1(6) . .
C61 C60 H60A 127.0 . .
C59 C60 H60A 127.0 . .
N10 C61 C60 105.9(7) . .
N10 C61 C62 122.5(7) . .
C60 C61 C62 131.6(7) . .
C63 C62 C71 118.7(9) . .
C63 C62 C61 124.3(7) . .
C71 C62 C61 116.9(9) . .
C62 C63 C64 124.5(9) . .
C62 C63 H63A 117.7 . .
C64 C63 H63A 117.7 . .
C65 C64 C63 126.6(10) . .
C65 C64 C69 116.1(10) . .
C63 C64 C69 117.4(11) . .
C64 C65 C66 124.7(12) . .
C64 C65 H65A 117.6 . .
C66 C65 H65A 117.6 . .
C67 C66 C65 117.1(13) . .
C67 C66 H66A 121.4 . .
C65 C66 H66A 121.4 . .
C68 C67 C66 122.7(14) . .
C68 C67 H67A 118.7 . .
C66 C67 H67A 118.7 . .
C67 C68 C69 119.4(15) . .
C67 C68 H68A 120.3 . .
C69 C68 H68A 120.3 . .
C70 C69 C64 117.6(12) . .
C70 C69 C68 121.9(14) . .
C64 C69 C68 119.6(14) . .
C71 C70 C69 120.4(14) . .
C71 C70 H70A 119.8 . .
C69 C70 H70A 119.8 . .
C70 C71 C62 120.3(14) . .
C70 C71 H71A 119.9 . .
C62 C71 H71A 119.9 . .
O11 Mn4 N14 100.9(2) . .
O11 Mn4 N13 110.0(2) . .
N14 Mn4 N13 72.4(2) . .
O11 Mn4 O9 137.4(2) . .
N14 Mn4 O9 105.2(2) . .
N13 Mn4 O9 109.7(2) . .
O11 Mn4 O10 93.4(2) . .
N14 Mn4 O10 84.9(2) . .
N13 Mn4 O10 149.8(2) . .
O9 Mn4 O10 56.86(19) . .
O11 Mn4 N12 94.1(2) . .
N14 Mn4 N12 143.0(2) . .
N13 Mn4 N12 70.7(2) . .
O9 Mn4 N12 84.8(2) . .
O10 Mn4 N12 128.0(2) . .
O13 Mn5 O12 167.5(2) . .
O13 Mn5 N16 92.9(2) . .
O12 Mn5 N16 96.8(2) . .
O13 Mn5 O10 86.5(2) . .
O12 Mn5 O10 82.7(2) . .
N16 Mn5 O10 172.2(2) . .
O13 Mn5 O15 87.87(19) . .
O12 Mn5 O15 85.1(2) . .
N16 Mn5 O15 85.5(2) . .
O10 Mn5 O15 86.68(18) . .
O13 Mn5 N15 90.6(2) . .
O12 Mn5 N15 95.6(2) . .
N16 Mn5 N15 98.6(2) . .
O10 Mn5 N15 89.1(2) . .
O15 Mn5 N15 175.6(2) . .
O14 Mn6 N17 99.5(2) . .
O14 Mn6 O16 137.8(2) . .
N17 Mn6 O16 104.6(2) . .
O14 Mn6 N18 111.2(2) . .
N17 Mn6 N18 71.9(2) . .
O16 Mn6 N18 109.0(2) . .
O14 Mn6 N19 96.7(2) . .
N17 Mn6 N19 142.6(2) . .
O16 Mn6 N19 84.6(2) . .
N18 Mn6 N19 70.8(2) . .
O14 Mn6 O15 93.54(18) . .
N17 Mn6 O15 81.5(2) . .
O16 Mn6 O15 57.37(16) . .
N18 Mn6 O15 146.0(2) . .
N19 Mn6 O15 130.9(2) . .
O14 Mn6 C118 118.4(2) . .
N17 Mn6 C118 91.6(2) . .
O16 Mn6 C118 28.80(18) . .
N18 Mn6 C118 129.7(2) . .
N19 Mn6 C118 109.8(2) . .
O15 Mn6 C118 28.70(18) . .
C112 O9 Mn4 92.2(5) . .
C112 O10 Mn5 143.8(5) . .
C112 O10 Mn4 92.2(4) . .
Mn5 O10 Mn4 106.2(2) . .
C114 O11 Mn4 125.5(6) . .
C114 O12 Mn5 146.1(6) . .
C116 O13 Mn5 145.5(5) . .
C116 O14 Mn6 126.0(5) . .
C118 O15 Mn5 145.0(5) . .
C118 O15 Mn6 87.8(4) . .
Mn5 O15 Mn6 105.33(19) . .
C118 O16 Mn6 94.7(4) . .
N12 N11 C91 112.6(6) . .
N12 N11 H11C 123.7 . .
C91 N11 H11C 123.7 . .
N11 N12 C93 106.2(6) . .
N11 N12 Mn4 136.7(4) . .
C93 N12 Mn4 117.1(5) . .
C98 N13 C94 121.5(6) . .
C98 N13 Mn4 118.1(5) . .
C94 N13 Mn4 120.3(5) . .
C99 N14 N15 107.9(6) . .
C99 N14 Mn4 118.7(5) . .
N15 N14 Mn4 132.8(5) . .
C101 N15 N14 107.7(6) . .
C101 N15 Mn5 144.8(5) . .
N14 N15 Mn5 106.9(4) . .
C131 N16 N17 107.6(6) . .
C131 N16 Mn5 140.4(5) . .
N17 N16 Mn5 109.9(5) . .
C133 N17 N16 108.0(7) . .
C133 N17 Mn6 119.7(5) . .
N16 N17 Mn6 131.8(5) . .
C138 N18 C134 121.0(7) . .
C138 N18 Mn6 120.8(6) . .
C134 N18 Mn6 118.2(5) . .
N20 N19 C139 105.3(6) . .
N20 N19 Mn6 136.6(4) . .
C139 N19 Mn6 117.1(5) . .
N19 N20 C141 113.0(7) . .
N19 N20 H20B 123.5 . .
C141 N20 H20B 123.5 . .
C82 C81 C90 122.9(7) . .
C82 C81 H81A 118.5 . .
C90 C81 H81A 118.5 . .
C81 C82 C83 121.3(8) . .
C81 C82 H82A 119.4 . .
C83 C82 H82A 119.4 . .
C82 C83 C88 116.7(9) . .
C82 C83 C84 124.4(9) . .
C88 C83 C84 118.9(9) . .
C85 C84 C83 121.9(10) . .
C85 C84 H84A 119.0 . .
C83 C84 H84A 119.0 . .
C84 C85 C86 118.7(12) . .
C84 C85 H85A 120.6 . .
C86 C85 H85A 120.6 . .
C85 C86 C87 122.5(10) . .
C85 C86 H86A 118.8 . .
C87 C86 H86A 118.8 . .
C86 C87 C88 119.1(9) . .
C86 C87 H87A 120.4 . .
C88 C87 H87A 120.4 . .
C89 C88 C83 120.1(8) . .
C89 C88 C87 121.1(9) . .
C83 C88 C87 118.8(9) . .
C88 C89 C90 122.4(8) . .
C88 C89 H89A 118.8 . .
C90 C89 H89A 118.8 . .
C81 C90 C89 116.0(8) . .
C81 C90 C91 122.2(7) . .
C89 C90 C91 120.9(7) . .
N11 C91 C92 104.4(7) . .
N11 C91 C90 121.3(7) . .
C92 C91 C90 134.3(6) . .
C93 C92 C91 107.4(6) . .
C93 C92 H92A 126.3 . .
C91 C92 H92A 126.3 . .
N12 C93 C92 109.3(7) . .
N12 C93 C94 116.9(6) . .
C92 C93 C94 133.8(7) . .
N13 C94 C95 119.7(8) . .
N13 C94 C93 114.6(6) . .
C95 C94 C93 125.7(7) . .
C96 C95 C94 118.5(8) . .
C96 C95 H95A 120.8 . .
C94 C95 H95A 120.8 . .
C97 C96 C95 121.5(7) . .
C97 C96 H96A 119.3 . .
C95 C96 H96A 119.3 . .
C96 C97 C98 118.3(8) . .
C96 C97 H97A 120.9 . .
C98 C97 H97A 120.9 . .
N13 C98 C97 120.6(7) . .
N13 C98 C99 114.2(7) . .
C97 C98 C99 125.2(8) . .
N14 C99 C100 110.5(7) . .
N14 C99 C98 116.4(7) . .
C100 C99 C98 133.0(7) . .
C99 C100 C101 105.6(7) . .
C99 C100 H10B 127.2 . .
C101 C100 H10B 127.2 . .
N15 C101 C100 108.2(7) . .
N15 C101 C102 124.1(7) . .
C100 C101 C102 127.7(8) . .
C103 C102 C111 116.8(9) . .
C103 C102 C101 123.4(8) . .
C111 C102 C101 119.7(8) . .
C102 C103 C104 122.8(8) . .
C102 C103 H10C 118.6 . .
C104 C103 H10C 118.6 . .
C105 C104 C109 120.6(9) . .
C105 C104 C103 122.2(9) . .
C109 C104 C103 116.9(8) . .
C104 C105 C106 119.5(11) . .
C104 C105 H10D 120.3 . .
C106 C105 H10D 120.3 . .
C105 C106 C107 121.2(11) . .
C105 C106 H10E 119.4 . .
C107 C106 H10E 119.4 . .
C108 C107 C106 119.9(10) . .
C108 C107 H10F 120.0 . .
C106 C107 H10F 120.0 . .
C107 C108 C109 120.6(10) . .
C107 C108 H10G 119.7 . .
C109 C108 H10G 119.7 . .
C110 C109 C104 120.2(9) . .
C110 C109 C108 121.9(9) . .
C104 C109 C108 117.9(9) . .
C111 C110 C109 119.4(10) . .
C111 C110 H11A 120.3 . .
C109 C110 H11A 120.3 . .
C110 C111 C102 123.8(10) . .
C110 C111 H11B 118.1 . .
C102 C111 H11B 118.1 . .
O10 C112 O9 118.7(7) . .
O10 C112 C113 119.8(7) . .
O9 C112 C113 121.5(8) . .
O11 C114 O12 126.0(8) . .
O11 C114 C115 117.2(8) . .
O12 C114 C115 116.8(8) . .
O13 C116 O14 125.8(7) . .
O13 C116 C117 119.3(7) . .
O14 C116 C117 114.9(7) . .
O15 C118 O16 119.6(6) . .
O15 C118 C119 122.4(6) . .
O16 C118 C119 118.0(6) . .
O15 C118 Mn6 63.5(3) . .
O16 C118 Mn6 56.5(3) . .
C119 C118 Mn6 171.6(5) . .
C122 C121 C130 124.2(14) . .
C130 C121 C222 115.4(14) . .
C122 C121 H121 117.9 . .
C130 C121 H121 117.9 . .
C121 C122 C123 128.3(19) . .
C121 C122 C127 114(2) . .
C123 C122 C127 117(2) . .
C122 C123 C124 126.5(19) . .
C122 C123 H12E 116.8 . .
C124 C123 H12E 116.8 . .
C125 C124 C123 114(2) . .
C125 C124 H12B 122.9 . .
C123 C124 H12B 122.9 . .
C126 C125 C124 121(2) . .
C126 C125 H12C 119.3 . .
C124 C125 H12C 119.3 . .
C125 C126 C127 124(2) . .
C125 C126 H12F 118.0 . .
C127 C126 H12F 118.0 . .
C126 C127 C122 116(2) . .
C126 C127 C128 121.5(19) . .
C122 C127 C128 120(2) . .
C223 C222 C121 124(2) . .
C223 C222 H222 118.1 . .
C121 C222 H222 118.1 . .
C222 C223 C224 122(2) . .
C225 C224 C223 114(2) . .
C225 C224 C225 72(2) . 3_577
C223 C224 C225 84.8(16) . 3_577
C225 C224 H22E 123.0 . .
C223 C224 H22E 123.0 . .
C225 C224 H22E 111.1 3_577 .
C226 C225 C224 123(3) . .
C226 C225 C224 74(2) . 3_577
C224 C225 C224 108(2) . 3_577
C226 C225 H22A 118.4 . .
C224 C225 H22A 118.4 . .
C224 C225 H22A 88.6 3_577 .
C227 C226 C225 128(3) . .
C227 C226 H22B 115.9 . .
C225 C226 H22B 115.9 . .
C226 C227 C128 120(2) . .
C226 C227 H227 120.2 . .
C128 C227 H227 120.2 . .
C129 C128 C127 113.0(13) . .
C129 C128 C227 121.3(15) . .
C129 C128 H128 123.5 . .
C127 C128 H128 123.5 . .
C130 C129 C128 119.8(11) . .
C130 C129 H12D 120.1 . .
C128 C129 H12D 120.1 . .
C129 C130 C121 120.6(10) . .
C129 C130 C131 118.6(9) . .
C121 C130 C131 120.7(9) . .
N16 C131 C132 109.9(8) . .
N16 C131 C130 122.2(8) . .
C132 C131 C130 127.9(9) . .
C131 C132 C133 104.4(8) . .
C131 C132 H13A 127.8 . .
C133 C132 H13A 127.8 . .
N17 C133 C132 109.9(7) . .
N17 C133 C134 115.7(8) . .
C132 C133 C134 134.2(8) . .
N18 C134 C135 120.8(8) . .
N18 C134 C133 114.0(7) . .
C135 C134 C133 125.1(9) . .
C134 C135 C136 118.2(9) . .
C134 C135 H13B 120.9 . .
C136 C135 H13B 120.9 . .
C137 C136 C135 120.9(8) . .
C137 C136 H13C 119.5 . .
C135 C136 H13C 119.5 . .
C136 C137 C138 118.3(9) . .
C136 C137 H13D 120.9 . .
C138 C137 H13D 120.9 . .
N18 C138 C137 120.8(9) . .
N18 C138 C139 114.3(6) . .
C137 C138 C139 125.0(8) . .
N19 C139 C140 109.7(8) . .
N19 C139 C138 116.6(6) . .
C140 C139 C138 133.6(7) . .
C139 C140 C141 107.0(6) . .
C139 C140 H14A 126.5 . .
C141 C140 H14A 126.5 . .
N20 C141 C140 105.0(7) . .
N20 C141 C142 122.8(7) . .
C140 C141 C142 132.2(6) . .
C143 C142 C151 117.4(9) . .
C143 C142 C141 122.9(7) . .
C151 C142 C141 119.7(8) . .
C142 C143 C144 124.0(8) . .
C142 C143 H14B 118.0 . .
C144 C143 H14B 118.0 . .
C145 C144 C143 125.4(9) . .
C145 C144 C149 117.6(11) . .
C143 C144 C149 117.0(10) . .
C146 C145 C144 126.3(12) . .
C146 C145 H14C 116.8 . .
C144 C145 H14C 116.8 . .
C145 C146 C147 115.9(14) . .
C145 C146 H14D 122.0 . .
C147 C146 H14D 122.0 . .
C148 C147 C146 119.5(14) . .
C148 C147 H14E 120.2 . .
C146 C147 H14E 120.2 . .
C147 C148 C149 123.7(13) . .
C147 C148 H14F 118.2 . .
C149 C148 H14F 118.2 . .
C150 C149 C148 124.8(11) . .
C150 C149 C144 118.5(10) . .
C148 C149 C144 116.7(13) . .
C151 C150 C149 122.5(9) . .
C151 C150 H15B 118.8 . .
C149 C150 H15B 118.8 . .
C150 C151 C142 120.5(10) . .
C150 C151 H15C 119.7 . .
C142 C151 H15C 119.7 . .
C1S O1S C4S 107.9(16) . .
O1S C1S C2S 117(2) . .
O1S C1S H1SA 107.9 . .
C2S C1S H1SA 107.9 . .
O1S C1S H1SB 107.9 . .
C2S C1S H1SB 107.9 . .
H1SA C1S H1SB 107.2 . .
C1S C2S C3S 95(2) . .
C1S C2S H2SA 112.8 . .
C3S C2S H2SA 112.8 . .
C1S C2S H2SB 112.8 . .
C3S C2S H2SB 112.8 . .
H2SA C2S H2SB 110.2 . .
C4S C3S C2S 106(2) . .
C4S C3S H3SA 110.6 . .
C2S C3S H3SA 110.6 . .
C4S C3S H3SB 110.6 . .
C2S C3S H3SB 110.6 . .
H3SA C3S H3SB 108.7 . .
O1S C4S C3S 97.6(19) . .
O1S C4S H4SA 112.2 . .
C3S C4S H4SA 112.2 . .
O1S C4S H4SB 112.2 . .
C3S C4S H4SB 112.2 . .
H4SA C4S H4SB 109.8 . .
C5S O2S C8S 116.6(18) . .
O2S C5S C6S 98.9(18) . .
O2S C5S H5SA 112.0 . .
C6S C5S H5SA 112.0 . .
O2S C5S H5SB 112.0 . .
C6S C5S H5SB 112.0 . .
H5SA C5S H5SB 109.7 . .
C7S C6S C5S 105.0(18) . .
C7S C6S H6SA 110.7 . .
C5S C6S H6SA 110.7 . .
C7S C6S H6SB 110.7 . .
C5S C6S H6SB 110.7 . .
H6SA C6S H6SB 108.8 . .
C6S C7S C8S 101.2(19) . .
C6S C7S H7SA 111.5 . .
C8S C7S H7SA 111.5 . .
C6S C7S H7SB 111.5 . .
C8S C7S H7SB 111.5 . .
H7SA C7S H7SB 109.3 . .
O2S C8S C7S 101.3(16) . .
O2S C8S H8SA 111.5 . .
C7S C8S H8SA 111.5 . .
O2S C8S H8SB 111.5 . .
C7S C8S H8SB 111.5 . .
H8SA C8S H8SB 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.064(5) .
Mn1 N4 2.200(6) .
Mn1 O1 2.209(5) .
Mn1 N3 2.239(6) .
Mn1 N2 2.282(5) .
Mn1 O2 2.404(5) .
Mn2 O5 2.162(6) .
Mn2 O4 2.185(5) .
Mn2 O2 2.224(5) .
Mn2 O7 2.233(4) .
Mn2 N6 2.257(6) .
Mn2 N5 2.263(6) .
Mn3 O6 2.087(5) .
Mn3 N7 2.171(6) .
Mn3 N8 2.251(5) .
Mn3 O8 2.253(5) .
Mn3 N9 2.274(6) .
Mn3 O7 2.280(4) .
Mn3 C38 2.632(7) .
O1 C32 1.259(8) .
O2 C32 1.252(9) .
O3 C34 1.266(8) .
O4 C34 1.249(8) .
O5 C36 1.245(11) .
O6 C36 1.281(10) .
O7 C38 1.254(8) .
O8 C38 1.281(8) .
N1 N2 1.347(8) .
N1 C11 1.372(8) .
N1 H1B 0.8800 .
N2 C13 1.338(8) .
N3 C18 1.345(9) .
N3 C14 1.348(9) .
N4 C19 1.341(9) .
N4 N5 1.365(8) .
N5 C21 1.367(10) .
N6 N7 1.360(8) .
N6 C51 1.372(9) .
N7 C53 1.375(9) .
N8 C54 1.328(9) .
N8 C58 1.352(8) .
N9 N10 1.336(8) .
N9 C59 1.350(8) .
N10 C61 1.354(8) .
N10 H10A 0.8800 .
C1 C2 1.365(11) .
C1 C10 1.429(9) .
C1 H1A 0.9500 .
C2 C3 1.402(12) .
C2 H2A 0.9500 .
C3 C8 1.427(10) .
C3 C4 1.446(11) .
C4 C5 1.346(14) .
C4 H4A 0.9500 .
C5 C6 1.410(13) .
C5 H5A 0.9500 .
C6 C7 1.358(11) .
C6 H6A 0.9500 .
C7 C8 1.380(12) .
C7 H7A 0.9500 .
C8 C9 1.424(10) .
C9 C10 1.362(10) .
C9 H9A 0.9500 .
C10 C11 1.467(10) .
C11 C12 1.371(10) .
C12 C13 1.389(9) .
C12 H12A 0.9500 .
C13 C14 1.460(10) .
C14 C15 1.400(11) .
C15 C16 1.360(13) .
C15 H15A 0.9500 .
C16 C17 1.382(13) .
C16 H16A 0.9500 .
C17 C18 1.390(11) .
C17 H17A 0.9500 .
C18 C19 1.471(10) .
C19 C20 1.368(11) .
C20 C21 1.392(11) .
C20 H20A 0.9500 .
C21 C22 1.481(11) .
C22 C23 1.320(13) .
C22 C31 1.421(12) .
C23 C24 1.483(13) .
C23 H23A 0.9500 .
C24 C25 1.358(14) .
C24 C29 1.398(13) .
C25 C26 1.370(15) .
C25 H25A 0.9500 .
C26 C27 1.437(16) .
C26 H26A 0.9500 .
C27 C28 1.348(15) .
C27 H27A 0.9500 .
C28 C29 1.476(14) .
C28 H28A 0.9500 .
C29 C30 1.351(14) .
C30 C31 1.358(12) .
C30 H30A 0.9500 .
C31 H31A 0.9500 .
C32 C33 1.530(11) .
C34 C35 1.525(11) .
C36 C37 1.552(14) .
C38 C39 1.514(10) .
C41 C42 1.350(10) .
C41 C50 1.420(10) .
C41 H41A 0.9500 .
C42 C43 1.405(10) .
C42 H42A 0.9500 .
C43 C48 1.405(10) .
C43 C44 1.429(10) .
C44 C45 1.364(11) .
C44 H44A 0.9500 .
C45 C46 1.394(11) .
C45 H45A 0.9500 .
C46 C47 1.367(11) .
C46 H46A 0.9500 .
C47 C48 1.417(10) .
C47 H47A 0.9500 .
C48 C49 1.393(10) .
C49 C50 1.384(10) .
C49 H49A 0.9500 .
C50 C51 1.445(10) .
C51 C52 1.404(10) .
C52 C53 1.377(11) .
C52 H52A 0.9500 .
C53 C54 1.474(10) .
C54 C55 1.385(10) .
C55 C56 1.389(12) .
C55 H55A 0.9500 .
C56 C57 1.394(13) .
C56 H56A 0.9500 .
C57 C58 1.380(10) .
C57 H57A 0.9500 .
C58 C59 1.465(11) .
C59 C60 1.394(10) .
C60 C61 1.372(11) .
C60 H60A 0.9500 .
C61 C62 1.481(11) .
C62 C63 1.315(12) .
C62 C71 1.393(15) .
C63 C64 1.388(12) .
C63 H63A 0.9500 .
C64 C65 1.358(14) .
C64 C69 1.415(17) .
C65 C66 1.380(15) .
C65 H65A 0.9500 .
C66 C67 1.365(18) .
C66 H66A 0.9500 .
C67 C68 1.330(19) .
C67 H67A 0.9500 .
C68 C69 1.420(18) .
C68 H68A 0.9500 .
C69 C70 1.413(19) .
C70 C71 1.364(17) .
C70 H70A 0.9500 .
C71 H71A 0.9500 .
Mn4 O11 2.077(6) .
Mn4 N14 2.184(6) .
Mn4 N13 2.233(6) .
Mn4 O9 2.266(6) .
Mn4 O10 2.281(5) .
Mn4 N12 2.284(6) .
Mn5 O13 2.168(6) .
Mn5 O12 2.180(6) .
Mn5 N16 2.228(7) .
Mn5 O10 2.245(5) .
Mn5 O15 2.288(5) .
Mn5 N15 2.300(6) .
Mn6 O14 2.066(5) .
Mn6 N17 2.190(7) .
Mn6 O16 2.202(5) .
Mn6 N18 2.244(6) .
Mn6 N19 2.276(6) .
Mn6 O15 2.357(4) .
Mn6 C118 2.632(7) .
O9 C112 1.271(8) .
O10 C112 1.246(10) .
O11 C114 1.247(9) .
O12 C114 1.257(9) .
O13 C116 1.238(9) .
O14 C116 1.285(8) .
O15 C118 1.265(8) .
O16 C118 1.272(7) .
N11 N12 1.332(8) .
N11 C91 1.371(8) .
N11 H11C 0.8800 .
N12 C93 1.358(8) .
N13 C98 1.334(10) .
N13 C94 1.352(9) .
N14 C99 1.331(9) .
N14 N15 1.374(8) .
N15 C101 1.365(10) .
N16 C131 1.357(11) .
N16 N17 1.379(9) .
N17 C133 1.344(10) .
N18 C138 1.335(10) .
N18 C134 1.352(10) .
N19 N20 1.339(9) .
N19 C139 1.364(9) .
N20 C141 1.365(8) .
N20 H20B 0.8800 .
C81 C82 1.365(12) .
C81 C90 1.390(11) .
C81 H81A 0.9500 .
C82 C83 1.419(12) .
C82 H82A 0.9500 .
C83 C88 1.421(12) .
C83 C84 1.426(14) .
C84 C85 1.363(15) .
C84 H84A 0.9500 .
C85 C86 1.391(14) .
C85 H85A 0.9500 .
C86 C87 1.394(14) .
C86 H86A 0.9500 .
C87 C88 1.423(12) .
C87 H87A 0.9500 .
C88 C89 1.398(13) .
C89 C90 1.407(11) .
C89 H89A 0.9500 .
C90 C91 1.456(11) .
C91 C92 1.396(11) .
C92 C93 1.381(11) .
C92 H92A 0.9500 .
C93 C94 1.436(11) .
C94 C95 1.404(10) .
C95 C96 1.382(13) .
C95 H95A 0.9500 .
C96 C97 1.354(12) .
C96 H96A 0.9500 .
C97 C98 1.412(11) .
C97 H97A 0.9500 .
C98 C99 1.468(10) .
C99 C100 1.369(12) .
C100 C101 1.390(11) .
C100 H10B 0.9500 .
C101 C102 1.468(12) .
C102 C103 1.326(12) .
C102 C111 1.403(13) .
C103 C104 1.437(12) .
C103 H10C 0.9500 .
C104 C105 1.356(13) .
C104 C109 1.402(12) .
C105 C106 1.381(15) .
C105 H10D 0.9500 .
C106 C107 1.415(16) .
C106 H10E 0.9500 .
C107 C108 1.301(14) .
C107 H10F 0.9500 .
C108 C109 1.461(13) .
C108 H10G 0.9500 .
C109 C110 1.377(13) .
C110 C111 1.338(14) .
C110 H11A 0.9500 .
C111 H11B 0.9500 .
C112 C113 1.507(12) .
C114 C115 1.564(14) .
C116 C117 1.525(12) .
C118 C119 1.520(10) .
C121 C122 1.36(3) .
C121 C130 1.401(14) .
C121 C222 1.49(3) .
C121 H121 0.9500 .
C122 C123 1.41(3) .
C122 C127 1.47(3) .
C123 C124 1.43(3) .
C123 H12E 0.9500 .
C124 C125 1.42(3) .
C124 H12B 0.9500 .
C125 C126 1.40(3) .
C125 H12C 0.9500 .
C126 C127 1.43(3) .
C126 H12F 0.9500 .
C127 C128 1.50(3) .
C222 C223 1.38(3) .
C222 H222 0.9500 .
C223 C224 1.46(3) .
C224 C225 1.30(3) .
C224 C225 2.03(4) 3_577
C224 H22E 0.9500 .
C225 C226 1.30(3) .
C225 C224 2.03(4) 3_577
C225 H22A 0.9500 .
C226 C227 1.24(3) .
C226 H22B 0.9500 .
C227 C128 1.52(3) .
C227 H227 0.9500 .
C128 C129 1.433(16) .
C128 H128 0.9500 .
C129 C130 1.371(14) .
C129 H12D 0.9500 .
C130 C131 1.477(13) .
C131 C132 1.389(12) .
C132 C133 1.402(13) .
C132 H13A 0.9500 .
C133 C134 1.465(11) .
C134 C135 1.369(11) .
C135 C136 1.388(13) .
C135 H13B 0.9500 .
C136 C137 1.371(14) .
C136 H13C 0.9500 .
C137 C138 1.385(11) .
C137 H13D 0.9500 .
C138 C139 1.455(12) .
C139 C140 1.389(11) .
C140 C141 1.390(12) .
C140 H14A 0.9500 .
C141 C142 1.448(12) .
C142 C143 1.372(12) .
C142 C151 1.418(10) .
C143 C144 1.398(13) .
C143 H14B 0.9500 .
C144 C145 1.380(15) .
C144 C149 1.450(13) .
C145 C146 1.349(16) .
C145 H14C 0.9500 .
C146 C147 1.445(19) .
C146 H14D 0.9500 .
C147 C148 1.37(2) .
C147 H14E 0.9500 .
C148 C149 1.389(17) .
C148 H14F 0.9500 .
C149 C150 1.382(16) .
C150 C151 1.365(15) .
C150 H15B 0.9500 .
C151 H15C 0.9500 .
O1S C1S 1.38(3) .
O1S C4S 1.54(3) .
C1S C2S 1.49(3) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S C3S 1.67(3) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.55(3) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
O2S C5S 1.26(2) .
O2S C8S 1.323(19) .
C5S C6S 1.67(3) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C6S C7S 1.45(2) .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C7S C8S 1.61(3) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C8S H8SA 0.9900 .
C8S H8SB 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1B O16 0.88 1.97 2.834(7) 166.0
N10 H10A O9 0.88 1.93 2.781(8) 161.1
N11 H11C O8 0.88 1.88 2.716(7) 158.6
N20 H20B O1 0.88 1.93 2.782(8) 161.9
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.000 725.1 31.2
2 0.028 0.596 0.225 22.7 2.0
3 -0.028 0.404 0.775 22.2 1.9
4 0.150 0.225 0.373 164.9 7.1
5 0.350 0.725 0.127 164.8 7.2
6 0.500 0.000 0.500 725.1 31.1
7 0.472 0.096 0.275 22.3 1.9
8 0.528 0.904 0.725 22.5 1.9
9 0.650 0.275 0.873 164.9 7.1
10 0.850 0.775 0.627 164.7 7.2
