#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:07:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179776 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007204.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_7007204
loop_
_publ_author_name
'Mukherjee, Chandan'
'Weyhermüller, Thomas'
'Wieghardt, Karl'
'Chaudhuri, Phalguni'
_publ_section_title
;
 A trinuclear complex containing MnII MnIII MnIV, radicals, quinone and
 chloride ligands potentially relevant to PS II.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2169
_journal_page_last               2171
_journal_paper_doi               10.1039/b601581f
_journal_year                    2006
_chemical_formula_moiety         '[C84 H104 Cl Mn3 N4 O8], 2 MeCN'
_chemical_formula_sum            'C88 H110 Cl Mn3 N6 O8'
_chemical_formula_weight         1580.09
_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
_cell_angle_alpha                103.201(6)
_cell_angle_beta                 92.060(6)
_cell_angle_gamma                97.692(6)
_cell_formula_units_Z            2
_cell_length_a                   16.1719(8)
_cell_length_b                   16.1921(9)
_cell_length_c                   16.7326(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4217.3(4)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'220 images at 1.8 deg. stepwise rotation in omega and phi, 720 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_sigmaI/netI    0.0986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32092
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         12983
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0687
_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)+(0.0468P)²+14.8242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                8510
_reflns_number_total             12983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601581f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4217.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007204
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.73983(5) 0.76114(5) 1.98593(5) 0.0213(2) Uani 1 1 d . . .
Mn2 Mn 0.77569(5) 0.71800(5) 1.80009(5) 0.0212(2) Uani 1 1 d . . .
Mn3 Mn 0.69135(5) 0.73860(5) 1.63265(5) 0.0210(2) Uani 1 1 d . . .
Cl1 Cl 0.85300(9) 0.69907(10) 2.02866(8) 0.0321(4) Uani 1 1 d . . .
O1 O 0.7202(2) 0.8668(2) 2.0583(2) 0.0219(9) Uani 1 1 d . . .
C2 C 0.6513(3) 0.8602(4) 2.0967(3) 0.0240(13) Uani 1 1 d . . .
C3 C 0.6161(3) 0.9316(3) 2.1404(3) 0.0207(12) Uani 1 1 d . . .
C4 C 0.5382(3) 0.9133(4) 2.1682(3) 0.0250(13) Uani 1 1 d . . .
H4 H 0.5125 0.9603 2.1957 0.030 Uiso 1 1 calc R . .
C5 C 0.4929(3) 0.8292(3) 2.1590(3) 0.0231(13) Uani 1 1 d . A .
C6 C 0.5304(3) 0.7612(4) 2.1222(3) 0.0231(13) Uani 1 1 d . . .
H6 H 0.5037 0.7043 2.1181 0.028 Uiso 1 1 calc R . .
C7 C 0.6095(3) 0.7763(4) 2.0903(3) 0.0197(12) Uani 1 1 d . . .
N8 N 0.6505(3) 0.7151(3) 2.0435(2) 0.0221(10) Uani 1 1 d . . .
C9 C 0.6290(3) 0.6267(3) 2.0355(3) 0.0208(12) Uani 1 1 d . . .
C10 C 0.6146(3) 0.5935(4) 2.1046(3) 0.0245(13) Uani 1 1 d . . .
H10 H 0.6176 0.6311 2.1577 0.029 Uiso 1 1 calc R . .
C11 C 0.5959(3) 0.5066(4) 2.0958(3) 0.0259(13) Uani 1 1 d . . .
H11 H 0.5845 0.4844 2.1428 0.031 Uiso 1 1 calc R . .
C12 C 0.5936(4) 0.4512(4) 2.0195(3) 0.0265(13) Uani 1 1 d . . .
H12 H 0.5805 0.3911 2.0136 0.032 Uiso 1 1 calc R . .
C13 C 0.6108(3) 0.4842(4) 1.9511(3) 0.0247(13) Uani 1 1 d . . .
H13 H 0.6102 0.4459 1.8987 0.030 Uiso 1 1 calc R . .
C14 C 0.6288(3) 0.5718(3) 1.9576(3) 0.0203(12) Uani 1 1 d . . .
C15 C 0.6402(3) 0.6051(3) 1.8803(3) 0.0216(12) Uani 1 1 d . . .
H15A H 0.6555 0.5585 1.8364 0.026 Uiso 1 1 calc R . .
H15B H 0.5857 0.6187 1.8622 0.026 Uiso 1 1 calc R . .
O16 O 0.7003(2) 0.6778(2) 1.8879(2) 0.0234(9) Uani 1 1 d . . .
C17 C 0.6594(3) 1.0234(3) 2.1512(3) 0.0230(13) Uani 1 1 d . . .
C18 C 0.7475(4) 1.0331(4) 2.1911(3) 0.0278(14) Uani 1 1 d . . .
H18A H 0.7444 1.0201 2.2454 0.042 Uiso 1 1 calc R . .
H18B H 0.7752 1.0920 2.1971 0.042 Uiso 1 1 calc R . .
H18C H 0.7796 0.9933 2.1565 0.042 Uiso 1 1 calc R . .
C19 C 0.6640(4) 1.0459(4) 2.0663(3) 0.0302(14) Uani 1 1 d . . .
H19A H 0.6979 1.0084 2.0315 0.045 Uiso 1 1 calc R . .
H19B H 0.6895 1.1058 2.0737 0.045 Uiso 1 1 calc R . .
H19C H 0.6074 1.0379 2.0400 0.045 Uiso 1 1 calc R . .
C20 C 0.6122(4) 1.0890(4) 2.2057(3) 0.0265(13) Uani 1 1 d . . .
H20A H 0.5563 1.0862 2.1798 0.040 Uiso 1 1 calc R . .
H20B H 0.6431 1.1468 2.2122 0.040 Uiso 1 1 calc R . .
H20C H 0.6073 1.0759 2.2598 0.040 Uiso 1 1 calc R . .
C21 C 0.4034(4) 0.8208(3) 2.1850(3) 0.0305(14) Uani 1 1 d D . .
C22 C 0.3598(5) 0.7292(5) 2.1694(5) 0.043(2) Uani 0.721(6) 1 d PD A 1
H22A H 0.3028 0.7290 2.1874 0.065 Uiso 0.721(6) 1 calc PR A 1
H22B H 0.3908 0.6972 2.2003 0.065 Uiso 0.721(6) 1 calc PR A 1
H22C H 0.3577 0.7023 2.1105 0.065 Uiso 0.721(6) 1 calc PR A 1
C23 C 0.4002(5) 0.8667(5) 2.2748(4) 0.046(2) Uani 0.721(6) 1 d PD A 1
H23A H 0.3422 0.8607 2.2903 0.070 Uiso 0.721(6) 1 calc PR A 1
H23B H 0.4220 0.9276 2.2824 0.070 Uiso 0.721(6) 1 calc PR A 1
H23C H 0.4344 0.8413 2.3096 0.070 Uiso 0.721(6) 1 calc PR A 1
C24 C 0.3525(5) 0.8682(5) 2.1328(5) 0.049(2) Uani 0.721(6) 1 d PD A 1
H24A H 0.2943 0.8640 2.1479 0.073 Uiso 0.721(6) 1 calc PR A 1
H24B H 0.3540 0.8415 2.0742 0.073 Uiso 0.721(6) 1 calc PR A 1
H24C H 0.3772 0.9287 2.1437 0.073 Uiso 0.721(6) 1 calc PR A 1
C22X C 0.3421(11) 0.7805(11) 2.1109(8) 0.043(2) Uani 0.279(6) 1 d PD A 2
H22D H 0.2850 0.7757 2.1288 0.065 Uiso 0.279(6) 1 calc PR A 2
H22E H 0.3549 0.7233 2.0852 0.065 Uiso 0.279(6) 1 calc PR A 2
H22F H 0.3471 0.8165 2.0711 0.065 Uiso 0.279(6) 1 calc PR A 2
C23X C 0.4018(13) 0.7557(10) 2.2405(9) 0.046(2) Uani 0.279(6) 1 d PD A 2
H23D H 0.3458 0.7460 2.2602 0.070 Uiso 0.279(6) 1 calc PR A 2
H23E H 0.4427 0.7786 2.2877 0.070 Uiso 0.279(6) 1 calc PR A 2
H23F H 0.4160 0.7013 2.2087 0.070 Uiso 0.279(6) 1 calc PR A 2
C24X C 0.3740(14) 0.9014(9) 2.2351(10) 0.049(2) Uani 0.279(6) 1 d PD A 2
H24D H 0.3157 0.8878 2.2477 0.073 Uiso 0.279(6) 1 calc PR A 2
H24E H 0.3781 0.9455 2.2033 0.073 Uiso 0.279(6) 1 calc PR A 2
H24F H 0.4092 0.9228 2.2866 0.073 Uiso 0.279(6) 1 calc PR A 2
O31 O 0.8300(2) 0.5940(2) 1.7988(2) 0.0234(9) Uani 1 1 d . . .
C32 C 0.9063(4) 0.6000(4) 1.8091(3) 0.0221(13) Uani 1 1 d . . .
C33 C 0.9491(4) 0.5289(4) 1.8191(3) 0.0280(14) Uani 1 1 d . . .
C34 C 1.0330(4) 0.5431(4) 1.8236(4) 0.0344(15) Uani 1 1 d . . .
H34 H 1.0613 0.4961 1.8270 0.041 Uiso 1 1 calc R . .
C35 C 1.0850(4) 0.6243(4) 1.8236(3) 0.0295(14) Uani 1 1 d . . .
C36 C 1.0477(4) 0.6927(4) 1.8207(3) 0.0273(14) Uani 1 1 d . . .
H36 H 1.0809 0.7465 1.8237 0.033 Uiso 1 1 calc R . .
C37 C 0.9585(3) 0.6858(4) 1.8132(3) 0.0225(13) Uani 1 1 d . . .
N38 N 0.9150(3) 0.7463(3) 1.8103(2) 0.0210(10) Uani 1 1 d . . .
C39 C 0.9513(3) 0.8335(4) 1.8176(3) 0.0240(13) Uani 1 1 d . . .
C40 C 1.0057(3) 0.8553(4) 1.7603(3) 0.0286(14) Uani 1 1 d . . .
H40 H 1.0196 0.8120 1.7163 0.034 Uiso 1 1 calc R . .
C41 C 1.0389(4) 0.9393(4) 1.7678(4) 0.0333(15) Uani 1 1 d . . .
H41 H 1.0768 0.9537 1.7293 0.040 Uiso 1 1 calc R . .
C42 C 1.0182(4) 1.0031(4) 1.8302(4) 0.0365(16) Uani 1 1 d . . .
H42 H 1.0423 1.0610 1.8355 0.044 Uiso 1 1 calc R . .
C43 C 0.9620(4) 0.9819(4) 1.8853(4) 0.0355(15) Uani 1 1 d . . .
H43 H 0.9466 1.0262 1.9275 0.043 Uiso 1 1 calc R . .
C44 C 0.9273(4) 0.8969(4) 1.8802(3) 0.0278(14) Uani 1 1 d . . .
C45 C 0.8720(4) 0.8771(4) 1.9461(3) 0.0272(14) Uani 1 1 d . . .
H45A H 0.9045 0.8539 1.9849 0.033 Uiso 1 1 calc R . .
H45B H 0.8548 0.9310 1.9774 0.033 Uiso 1 1 calc R . .
O46 O 0.7997(2) 0.8178(2) 1.9146(2) 0.0248(9) Uani 1 1 d . . .
C47 C 0.8976(4) 0.4430(4) 1.8239(4) 0.0347(15) Uani 1 1 d . . .
C48 C 0.8439(4) 0.4592(4) 1.8979(4) 0.0431(17) Uani 1 1 d . . .
H48A H 0.8055 0.4992 1.8905 0.065 Uiso 1 1 calc R . .
H48B H 0.8802 0.4839 1.9482 0.065 Uiso 1 1 calc R . .
H48C H 0.8117 0.4049 1.9024 0.065 Uiso 1 1 calc R . .
C49 C 0.8420(5) 0.4028(4) 1.7458(4) 0.0499(19) Uani 1 1 d . . .
H49A H 0.8766 0.3940 1.6985 0.075 Uiso 1 1 calc R . .
H49B H 0.8018 0.4410 1.7382 0.075 Uiso 1 1 calc R . .
H49C H 0.8119 0.3475 1.7502 0.075 Uiso 1 1 calc R . .
C50 C 0.9554(5) 0.3782(5) 1.8361(7) 0.087(3) Uani 1 1 d . . .
H50A H 0.9215 0.3245 1.8400 0.130 Uiso 1 1 calc R . .
H50B H 0.9913 0.4017 1.8868 0.130 Uiso 1 1 calc R . .
H50C H 0.9902 0.3670 1.7892 0.130 Uiso 1 1 calc R . .
C51 C 1.1793(4) 0.6268(4) 1.8285(4) 0.0412(17) Uani 1 1 d . . .
C52 C 1.2243(4) 0.7150(5) 1.8286(6) 0.067(3) Uani 1 1 d . . .
H52A H 1.2051 0.7322 1.7794 0.101 Uiso 1 1 calc R . .
H52B H 1.2847 0.7137 1.8286 0.101 Uiso 1 1 calc R . .
H52C H 1.2121 0.7563 1.8779 0.101 Uiso 1 1 calc R . .
C53 C 1.2039(5) 0.5619(5) 1.7551(6) 0.070(3) Uani 1 1 d . . .
H53A H 1.1791 0.5040 1.7574 0.106 Uiso 1 1 calc R . .
H53B H 1.2650 0.5656 1.7566 0.106 Uiso 1 1 calc R . .
H53C H 1.1835 0.5745 1.7039 0.106 Uiso 1 1 calc R . .
C54 C 1.2064(5) 0.6030(6) 1.9092(6) 0.078(3) Uani 1 1 d . . .
H54A H 1.1896 0.6439 1.9565 0.116 Uiso 1 1 calc R . .
H54B H 1.2673 0.6051 1.9134 0.116 Uiso 1 1 calc R . .
H54C H 1.1794 0.5450 1.9089 0.116 Uiso 1 1 calc R . .
O61 O 0.6333(2) 0.6649(2) 1.5360(2) 0.0219(9) Uani 1 1 d . . .
C62 C 0.5533(3) 0.6698(4) 1.5320(3) 0.0204(12) Uani 1 1 d . . .
C63 C 0.5000(3) 0.6328(3) 1.4594(3) 0.0208(12) Uani 1 1 d . . .
C64 C 0.4179(3) 0.6459(4) 1.4629(3) 0.0239(13) Uani 1 1 d . . .
H64 H 0.3814 0.6216 1.4151 0.029 Uiso 1 1 calc R . .
C65 C 0.3836(3) 0.6935(3) 1.5333(3) 0.0235(13) Uani 1 1 d . . .
C66 C 0.4349(3) 0.7243(3) 1.6044(3) 0.0210(12) Uani 1 1 d . . .
H66 H 0.4131 0.7542 1.6528 0.025 Uiso 1 1 calc R . .
C67 C 0.5193(3) 0.7118(3) 1.6056(3) 0.0183(12) Uani 1 1 d . . .
N68 N 0.5784(3) 0.7392(3) 1.6697(3) 0.0188(10) Uani 1 1 d . . .
C69 C 0.5572(3) 0.7621(4) 1.7516(3) 0.0209(12) Uani 1 1 d . . .
C70 C 0.4890(3) 0.7176(4) 1.7811(3) 0.0243(13) Uani 1 1 d . . .
H70 H 0.4549 0.6705 1.7450 0.029 Uiso 1 1 calc R . .
C71 C 0.4715(4) 0.7425(4) 1.8631(3) 0.0292(14) Uani 1 1 d . . .
H71 H 0.4249 0.7127 1.8828 0.035 Uiso 1 1 calc R . .
C72 C 0.5213(4) 0.8103(4) 1.9163(3) 0.0300(14) Uani 1 1 d . . .
H72 H 0.5083 0.8283 1.9719 0.036 Uiso 1 1 calc R . .
C73 C 0.5901(4) 0.8513(4) 1.8876(3) 0.0273(14) Uani 1 1 d . . .
H73 H 0.6251 0.8966 1.9249 0.033 Uiso 1 1 calc R . .
C74 C 0.6104(3) 0.8294(4) 1.8064(3) 0.0250(13) Uani 1 1 d . . .
C75 C 0.6866(3) 0.8715(3) 1.7755(3) 0.0248(13) Uani 1 1 d . . .
H75A H 0.6697 0.9033 1.7351 0.030 Uiso 1 1 calc R . .
H75B H 0.7199 0.9130 1.8219 0.030 Uiso 1 1 calc R . .
O76 O 0.7368(2) 0.8088(2) 1.7374(2) 0.0219(9) Uani 1 1 d . . .
C77 C 0.5351(3) 0.5840(4) 1.3811(3) 0.0238(13) Uani 1 1 d . . .
C78 C 0.5972(4) 0.6470(4) 1.3477(3) 0.0292(14) Uani 1 1 d . . .
H78A H 0.6215 0.6155 1.2993 0.044 Uiso 1 1 calc R . .
H78B H 0.6418 0.6747 1.3903 0.044 Uiso 1 1 calc R . .
H78C H 0.5676 0.6907 1.3324 0.044 Uiso 1 1 calc R . .
C79 C 0.4656(4) 0.5422(4) 1.3138(3) 0.0359(16) Uani 1 1 d . . .
H79A H 0.4897 0.5093 1.2660 0.054 Uiso 1 1 calc R . .
H79B H 0.4381 0.5868 1.2976 0.054 Uiso 1 1 calc R . .
H79C H 0.4244 0.5038 1.3348 0.054 Uiso 1 1 calc R . .
C80 C 0.5806(4) 0.5127(4) 1.3998(3) 0.0340(15) Uani 1 1 d . . .
H80A H 0.5421 0.4738 1.4231 0.051 Uiso 1 1 calc R . .
H80B H 0.6285 0.5381 1.4394 0.051 Uiso 1 1 calc R . .
H80C H 0.6004 0.4806 1.3489 0.051 Uiso 1 1 calc R . .
C81 C 0.2927(4) 0.7073(4) 1.5266(3) 0.0287(14) Uani 1 1 d . . .
C82 C 0.2696(4) 0.7682(5) 1.6044(4) 0.0465(19) Uani 1 1 d . . .
H82A H 0.2116 0.7781 1.5971 0.070 Uiso 1 1 calc R . .
H82B H 0.3070 0.8230 1.6143 0.070 Uiso 1 1 calc R . .
H82C H 0.2755 0.7426 1.6516 0.070 Uiso 1 1 calc R . .
C83 C 0.2365(4) 0.6226(4) 1.5122(5) 0.053(2) Uani 1 1 d . . .
H83A H 0.2505 0.5842 1.4618 0.079 Uiso 1 1 calc R . .
H83B H 0.1781 0.6317 1.5063 0.079 Uiso 1 1 calc R . .
H83C H 0.2441 0.5968 1.5590 0.079 Uiso 1 1 calc R . .
C84 C 0.2792(5) 0.7506(5) 1.4548(4) 0.058(2) Uani 1 1 d . . .
H84A H 0.2928 0.7136 1.4034 0.087 Uiso 1 1 calc R . .
H84B H 0.3155 0.8060 1.4653 0.087 Uiso 1 1 calc R . .
H84C H 0.2206 0.7595 1.4502 0.087 Uiso 1 1 calc R . .
O91 O 0.6796(2) 0.8328(2) 1.5870(2) 0.0229(9) Uani 1 1 d . . .
C92 C 0.7210(3) 0.8291(4) 1.5185(3) 0.0248(13) Uani 1 1 d . . .
C93 C 0.7037(3) 0.8740(3) 1.4590(3) 0.0209(12) Uani 1 1 d . . .
C94 C 0.7490(4) 0.8592(4) 1.3890(3) 0.0251(13) Uani 1 1 d . . .
H94 H 0.7391 0.8893 1.3479 0.030 Uiso 1 1 calc R . .
C95 C 0.8081(3) 0.8026(4) 1.3756(3) 0.0237(13) Uani 1 1 d . . .
C96 C 0.8261(3) 0.7616(3) 1.4362(3) 0.0228(13) Uani 1 1 d . . .
H96 H 0.8672 0.7243 1.4289 0.027 Uiso 1 1 calc R . .
C97 C 0.7837(3) 0.7749(3) 1.5087(3) 0.0216(13) Uani 1 1 d . . .
N98 N 0.7918(3) 0.7358(3) 1.5740(3) 0.0215(10) Uani 1 1 d . . .
C99 C 0.8573(3) 0.6898(4) 1.5822(3) 0.0249(13) Uani 1 1 d . . .
C100 C 0.9397(4) 0.7188(4) 1.5670(3) 0.0287(14) Uani 1 1 d . . .
H100 H 0.9521 0.7722 1.5523 0.034 Uiso 1 1 calc R . .
C101 C 1.0032(4) 0.6706(4) 1.5733(3) 0.0308(15) Uani 1 1 d . . .
H101 H 1.0584 0.6906 1.5619 0.037 Uiso 1 1 calc R . .
C102 C 0.9866(4) 0.5935(4) 1.5960(3) 0.0354(16) Uani 1 1 d . . .
H102 H 1.0301 0.5604 1.6003 0.042 Uiso 1 1 calc R . .
C103 C 0.9056(4) 0.5650(4) 1.6125(3) 0.0308(14) Uani 1 1 d . . .
H103 H 0.8944 0.5120 1.6280 0.037 Uiso 1 1 calc R . .
C104 C 0.8406(3) 0.6115(4) 1.6070(3) 0.0231(13) Uani 1 1 d . . .
C105 C 0.7533(4) 0.5826(4) 1.6271(3) 0.0258(13) Uani 1 1 d . . .
H10A H 0.7167 0.5633 1.5756 0.031 Uiso 1 1 calc R . .
H10B H 0.7535 0.5333 1.6528 0.031 Uiso 1 1 calc R . .
O106 O 0.7204(2) 0.6494(2) 1.6815(2) 0.0201(8) Uani 1 1 d . . .
C107 C 0.6366(4) 0.9329(4) 1.4696(3) 0.0279(14) Uani 1 1 d . . .
C108 C 0.6600(4) 1.0048(4) 1.5482(3) 0.0353(15) Uani 1 1 d . . .
H10A H 0.6606 0.9797 1.5962 0.053 Uiso 1 1 calc R . .
H10B H 0.6186 1.0445 1.5538 0.053 Uiso 1 1 calc R . .
H10C H 0.7155 1.0359 1.5446 0.053 Uiso 1 1 calc R . .
C109 C 0.5519(4) 0.8813(4) 1.4759(4) 0.0346(15) Uani 1 1 d . . .
H10D H 0.5401 0.8326 1.4280 0.052 Uiso 1 1 calc R . .
H10E H 0.5082 0.9180 1.4774 0.052 Uiso 1 1 calc R . .
H10F H 0.5530 0.8601 1.5262 0.052 Uiso 1 1 calc R . .
C110 C 0.6290(4) 0.9762(4) 1.3979(4) 0.0355(15) Uani 1 1 d . . .
H11A H 0.6826 1.0103 1.3933 0.053 Uiso 1 1 calc R . .
H11B H 0.5858 1.0138 1.4078 0.053 Uiso 1 1 calc R . .
H11C H 0.6135 0.9323 1.3467 0.053 Uiso 1 1 calc R . .
C111 C 0.8517(4) 0.7835(4) 1.2941(3) 0.0269(14) Uani 1 1 d . . .
C112 C 0.9453(4) 0.8129(4) 1.3107(4) 0.0388(16) Uani 1 1 d . . .
H11D H 0.9683 0.7810 1.3473 0.058 Uiso 1 1 calc R . .
H11E H 0.9554 0.8744 1.3369 0.058 Uiso 1 1 calc R . .
H11F H 0.9724 0.8025 1.2587 0.058 Uiso 1 1 calc R . .
C113 C 0.8346(4) 0.6870(4) 1.2556(3) 0.0322(15) Uani 1 1 d . . .
H11G H 0.7741 0.6681 1.2484 0.048 Uiso 1 1 calc R . .
H11H H 0.8601 0.6563 1.2918 0.048 Uiso 1 1 calc R . .
H11I H 0.8587 0.6750 1.2020 0.048 Uiso 1 1 calc R . .
C114 C 0.8184(4) 0.8295(4) 1.2319(3) 0.0362(16) Uani 1 1 d . . .
H11J H 0.8458 0.8142 1.1803 0.054 Uiso 1 1 calc R . .
H11K H 0.8303 0.8916 1.2542 0.054 Uiso 1 1 calc R . .
H11L H 0.7579 0.8120 1.2213 0.054 Uiso 1 1 calc R . .
N200 N 0.8416(6) 1.1275(7) 1.7545(9) 0.160(6) Uani 1 1 d D . .
C201 C 0.8460(6) 1.0586(8) 1.7208(8) 0.092(3) Uani 1 1 d D . .
C202 C 0.8509(6) 0.9743(6) 1.6807(6) 0.090(3) Uani 1 1 d D . .
H20D H 0.8090 0.9559 1.6340 0.135 Uiso 1 1 calc R . .
H20E H 0.8402 0.9371 1.7190 0.135 Uiso 1 1 calc R . .
H20F H 0.9069 0.9705 1.6608 0.135 Uiso 1 1 calc R . .
N300 N 1.0684(10) 0.7808(9) 2.0499(10) 0.124(7) Uani 0.67 1 d PD . .
C301 C 1.1028(11) 0.8202(11) 2.0098(10) 0.113(7) Uani 0.67 1 d PD . .
C302 C 1.1298(9) 0.8731(9) 1.9600(9) 0.079(4) Uani 0.67 1 d PD . .
H30A H 1.1100 0.8457 1.9028 0.118 Uiso 0.67 1 calc PR . .
H30B H 1.1910 0.8842 1.9644 0.118 Uiso 0.67 1 calc PR . .
H30C H 1.1076 0.9274 1.9770 0.118 Uiso 0.67 1 calc PR . .
N400 N 1.0999(17) 0.898(2) 1.565(2) 0.121(13) Uani 0.33 1 d PD . .
C401 C 1.079(2) 0.943(2) 1.5273(19) 0.104(14) Uani 0.33 1 d PD . .
C402 C 1.076(3) 1.000(2) 1.478(3) 0.18(3) Uani 0.33 1 d PD . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O46 Mn1 O16 84.23(15) . . ?
O46 Mn1 N8 162.41(18) . . ?
O16 Mn1 N8 90.32(17) . . ?
O46 Mn1 O1 93.30(16) . . ?
O16 Mn1 O1 144.48(16) . . ?
N8 Mn1 O1 81.46(17) . . ?
O46 Mn1 Cl1 96.02(12) . . ?
O16 Mn1 Cl1 99.90(12) . . ?
N8 Mn1 Cl1 101.40(14) . . ?
O1 Mn1 Cl1 115.58(12) . . ?
O46 Mn1 Mn2 43.76(11) . . ?
O16 Mn1 Mn2 41.16(11) . . ?
N8 Mn1 Mn2 131.04(13) . . ?
O1 Mn1 Mn2 131.11(11) . . ?
Cl1 Mn1 Mn2 94.82(4) . . ?
O16 Mn2 O76 119.46(14) . . ?
O16 Mn2 O106 107.12(14) . . ?
O76 Mn2 O106 71.94(13) . . ?
O16 Mn2 O46 72.39(13) . . ?
O76 Mn2 O46 90.23(14) . . ?
O106 Mn2 O46 159.48(14) . . ?
O16 Mn2 N38 126.07(15) . . ?
O76 Mn2 N38 104.44(15) . . ?
O106 Mn2 N38 115.53(14) . . ?
O46 Mn2 N38 78.07(15) . . ?
O16 Mn2 O31 83.12(14) . . ?
O76 Mn2 O31 150.54(13) . . ?
O106 Mn2 O31 83.84(13) . . ?
O46 Mn2 O31 116.04(14) . . ?
N38 Mn2 O31 70.77(15) . . ?
O16 Mn2 Mn1 36.44(10) . . ?
O76 Mn2 Mn1 112.27(9) . . ?
O106 Mn2 Mn1 142.11(10) . . ?
O46 Mn2 Mn1 36.51(10) . . ?
N38 Mn2 Mn1 100.20(11) . . ?
O31 Mn2 Mn1 97.13(9) . . ?
O16 Mn2 Mn3 119.76(10) . . ?
O76 Mn2 Mn3 35.99(9) . . ?
O106 Mn2 Mn3 35.96(9) . . ?
O46 Mn2 Mn3 125.70(10) . . ?
N38 Mn2 Mn3 114.15(11) . . ?
O31 Mn2 Mn3 117.89(9) . . ?
Mn1 Mn2 Mn3 136.82(3) . . ?
O91 Mn3 O61 88.85(16) . . ?
O91 Mn3 O106 171.64(16) . . ?
O61 Mn3 O106 96.27(15) . . ?
O91 Mn3 O76 93.91(16) . . ?
O61 Mn3 O76 172.31(16) . . ?
O106 Mn3 O76 81.85(15) . . ?
O91 Mn3 N98 83.56(17) . . ?
O61 Mn3 N98 87.70(17) . . ?
O106 Mn3 N98 90.03(17) . . ?
O76 Mn3 N98 99.73(17) . . ?
O91 Mn3 N68 89.95(17) . . ?
O61 Mn3 N68 82.29(17) . . ?
O106 Mn3 N68 97.27(17) . . ?
O76 Mn3 N68 90.53(16) . . ?
N98 Mn3 N68 168.18(18) . . ?
O91 Mn3 Mn2 134.22(12) . . ?
O61 Mn3 Mn2 136.93(12) . . ?
O106 Mn3 Mn2 40.97(10) . . ?
O76 Mn3 Mn2 40.89(11) . . ?
N98 Mn3 Mn2 95.60(13) . . ?
N68 Mn3 Mn2 96.00(13) . . ?
C2 O1 Mn1 114.2(3) . . ?
O1 C2 C7 116.4(5) . . ?
O1 C2 C3 123.8(5) . . ?
C7 C2 C3 119.7(5) . . ?
C4 C3 C2 116.0(5) . . ?
C4 C3 C17 121.9(5) . . ?
C2 C3 C17 122.0(5) . . ?
C3 C4 C5 125.1(5) . . ?
C6 C5 C4 117.9(5) . . ?
C6 C5 C21 123.6(5) . . ?
C4 C5 C21 118.3(5) . . ?
C5 C6 C7 119.3(5) . . ?
N8 C7 C2 112.1(5) . . ?
N8 C7 C6 126.0(5) . . ?
C2 C7 C6 121.7(5) . . ?
C7 N8 C9 124.2(4) . . ?
C7 N8 Mn1 114.0(4) . . ?
C9 N8 Mn1 121.9(3) . . ?
C10 C9 C14 120.5(5) . . ?
C10 C9 N8 120.7(5) . . ?
C14 C9 N8 118.6(5) . . ?
C11 C10 C9 119.9(5) . . ?
C10 C11 C12 120.7(5) . . ?
C11 C12 C13 119.3(5) . . ?
C14 C13 C12 121.5(5) . . ?
C13 C14 C9 118.0(5) . . ?
C13 C14 C15 119.6(5) . . ?
C9 C14 C15 122.2(5) . . ?
O16 C15 C14 115.8(4) . . ?
C15 O16 Mn1 127.0(3) . . ?
C15 O16 Mn2 130.4(3) . . ?
Mn1 O16 Mn2 102.40(16) . . ?
C3 C17 C18 110.0(4) . . ?
C3 C17 C20 112.3(5) . . ?
C18 C17 C20 107.9(4) . . ?
C3 C17 C19 109.6(4) . . ?
C18 C17 C19 109.6(5) . . ?
C20 C17 C19 107.3(5) . . ?
C22 C21 C22X 57.6(8) . . ?
C22 C21 C23 110.5(5) . . ?
C22X C21 C23 137.9(9) . . ?
C22 C21 C5 114.1(5) . . ?
C22X C21 C5 110.6(9) . . ?
C23 C21 C5 110.8(5) . . ?
C22 C21 C24X 127.7(10) . . ?
C22X C21 C24X 109.8(7) . . ?
C23 C21 C24X 41.2(7) . . ?
C5 C21 C24X 117.4(10) . . ?
C22 C21 C23X 50.1(7) . . ?
C22X C21 C23X 107.4(7) . . ?
C23 C21 C23X 69.8(7) . . ?
C5 C21 C23X 103.7(9) . . ?
C24X C21 C23X 107.3(6) . . ?
C22 C21 C24 107.2(5) . . ?
C22X C21 C24 52.6(7) . . ?
C23 C21 C24 106.7(5) . . ?
C5 C21 C24 107.2(5) . . ?
C24X C21 C24 65.9(7) . . ?
C23X C21 C24 147.7(9) . . ?
C32 O31 Mn2 117.0(3) . . ?
O31 C32 C33 123.3(5) . . ?
O31 C32 C37 118.5(5) . . ?
C33 C32 C37 118.2(5) . . ?
C34 C33 C32 116.6(5) . . ?
C34 C33 C47 123.7(5) . . ?
C32 C33 C47 119.7(5) . . ?
C33 C34 C35 126.0(6) . . ?
C36 C35 C34 118.9(6) . . ?
C36 C35 C51 123.3(6) . . ?
C34 C35 C51 117.8(5) . . ?
C35 C36 C37 120.8(6) . . ?
N38 C37 C36 127.0(5) . . ?
N38 C37 C32 113.8(5) . . ?
C36 C37 C32 119.2(5) . . ?
C37 N38 C39 123.4(5) . . ?
C37 N38 Mn2 119.6(4) . . ?
C39 N38 Mn2 116.9(3) . . ?
C44 C39 C40 120.6(5) . . ?
C44 C39 N38 118.6(5) . . ?
C40 C39 N38 120.7(5) . . ?
C41 C40 C39 119.8(5) . . ?
C40 C41 C42 120.9(6) . . ?
C41 C42 C43 119.3(6) . . ?
C42 C43 C44 121.4(6) . . ?
C39 C44 C43 117.9(5) . . ?
C39 C44 C45 123.0(5) . . ?
C43 C44 C45 119.0(5) . . ?
O46 C45 C44 113.2(4) . . ?
C45 O46 Mn1 119.2(3) . . ?
C45 O46 Mn2 130.6(3) . . ?
Mn1 O46 Mn2 99.73(16) . . ?
C49 C47 C48 109.9(5) . . ?
C49 C47 C50 107.4(6) . . ?
C48 C47 C50 108.3(6) . . ?
C49 C47 C33 111.8(5) . . ?
C48 C47 C33 108.6(5) . . ?
C50 C47 C33 110.8(5) . . ?
C52 C51 C35 111.5(5) . . ?
C52 C51 C53 109.0(6) . . ?
C35 C51 C53 109.4(6) . . ?
C52 C51 C54 108.7(7) . . ?
C35 C51 C54 108.8(5) . . ?
C53 C51 C54 109.3(6) . . ?
C62 O61 Mn3 112.8(3) . . ?
O61 C62 C63 122.8(5) . . ?
O61 C62 C67 117.0(4) . . ?
C63 C62 C67 120.2(5) . . ?
C64 C63 C62 116.6(5) . . ?
C64 C63 C77 122.8(5) . . ?
C62 C63 C77 120.6(5) . . ?
C63 C64 C65 124.5(5) . . ?
C66 C65 C64 117.9(5) . . ?
C66 C65 C81 123.3(5) . . ?
C64 C65 C81 118.7(5) . . ?
C65 C66 C67 120.4(5) . . ?
N68 C67 C66 127.8(5) . . ?
N68 C67 C62 112.0(4) . . ?
C66 C67 C62 120.0(5) . . ?
C67 N68 C69 122.1(4) . . ?
C67 N68 Mn3 111.8(3) . . ?
C69 N68 Mn3 126.1(3) . . ?
C70 C69 N68 122.3(5) . . ?
C70 C69 C74 119.8(5) . . ?
N68 C69 C74 117.7(5) . . ?
C71 C70 C69 119.9(5) . . ?
C72 C71 C70 120.6(6) . . ?
C73 C72 C71 119.1(5) . . ?
C72 C73 C74 122.8(6) . . ?
C73 C74 C69 117.8(5) . . ?
C73 C74 C75 123.0(5) . . ?
C69 C74 C75 119.2(5) . . ?
O76 C75 C74 110.6(4) . . ?
C75 O76 Mn3 115.0(3) . . ?
C75 O76 Mn2 121.3(3) . . ?
Mn3 O76 Mn2 103.12(16) . . ?
C79 C77 C80 107.7(5) . . ?
C79 C77 C63 111.6(5) . . ?
C80 C77 C63 110.5(4) . . ?
C79 C77 C78 108.5(5) . . ?
C80 C77 C78 109.1(5) . . ?
C63 C77 C78 109.3(4) . . ?
C83 C81 C65 109.8(5) . . ?
C83 C81 C82 109.6(5) . . ?
C65 C81 C82 111.5(5) . . ?
C83 C81 C84 110.2(6) . . ?
C65 C81 C84 109.2(5) . . ?
C82 C81 C84 106.5(5) . . ?
C92 O91 Mn3 111.3(3) . . ?
O91 C92 C93 123.3(5) . . ?
O91 C92 C97 115.5(5) . . ?
C93 C92 C97 121.2(5) . . ?
C94 C93 C92 116.1(5) . . ?
C94 C93 C107 122.6(5) . . ?
C92 C93 C107 121.3(5) . . ?
C93 C94 C95 124.1(5) . . ?
C96 C95 C94 118.7(5) . . ?
C96 C95 C111 119.4(5) . . ?
C94 C95 C111 121.8(5) . . ?
C95 C96 C97 120.0(5) . . ?
N98 C97 C96 127.2(5) . . ?
N98 C97 C92 112.9(5) . . ?
C96 C97 C92 119.8(5) . . ?
C97 N98 C99 121.8(4) . . ?
C97 N98 Mn3 109.2(3) . . ?
C99 N98 Mn3 128.0(4) . . ?
N98 C99 C100 122.1(5) . . ?
N98 C99 C104 119.1(5) . . ?
C100 C99 C104 118.7(5) . . ?
C101 C100 C99 120.9(6) . . ?
C102 C101 C100 120.3(6) . . ?
C101 C102 C103 119.2(6) . . ?
C104 C103 C102 122.1(6) . . ?
C103 C104 C99 118.7(5) . . ?
C103 C104 C105 122.6(5) . . ?
C99 C104 C105 118.7(5) . . ?
O106 C105 C104 111.8(5) . . ?
C105 O106 Mn3 114.8(3) . . ?
C105 O106 Mn2 125.6(3) . . ?
Mn3 O106 Mn2 103.07(16) . . ?
C93 C107 C109 109.7(5) . . ?
C93 C107 C110 112.5(4) . . ?
C109 C107 C110 108.2(5) . . ?
C93 C107 C108 109.2(5) . . ?
C109 C107 C108 110.2(5) . . ?
C110 C107 C108 107.1(5) . . ?
C112 C111 C113 110.2(5) . . ?
C112 C111 C114 108.4(5) . . ?
C113 C111 C114 107.7(5) . . ?
C112 C111 C95 109.7(4) . . ?
C113 C111 C95 109.1(5) . . ?
C114 C111 C95 111.7(5) . . ?
N200 C201 C202 179.2(15) . . ?
N300 C301 C302 169(2) . . ?
N400 C401 C402 164(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O46 1.884(4) . ?
Mn1 O16 1.898(3) . ?
Mn1 N8 1.927(4) . ?
Mn1 O1 1.929(4) . ?
Mn1 Cl1 2.3658(17) . ?
Mn1 Mn2 3.1209(11) . ?
Mn2 O16 2.103(4) . ?
Mn2 O76 2.136(4) . ?
Mn2 O106 2.139(3) . ?
Mn2 O46 2.190(4) . ?
Mn2 N38 2.231(5) . ?
Mn2 O31 2.293(4) . ?
Mn2 Mn3 3.1774(11) . ?
Mn3 O91 1.883(4) . ?
Mn3 O61 1.905(3) . ?
Mn3 O106 1.915(4) . ?
Mn3 O76 1.917(3) . ?
Mn3 N98 1.928(4) . ?
Mn3 N68 1.950(4) . ?
O1 C2 1.310(6) . ?
C2 C7 1.414(8) . ?
C2 C3 1.419(8) . ?
C3 C4 1.378(8) . ?
C3 C17 1.524(8) . ?
C4 C5 1.430(8) . ?
C5 C6 1.360(7) . ?
C5 C21 1.525(8) . ?
C6 C7 1.417(7) . ?
C7 N8 1.376(7) . ?
N8 C9 1.400(7) . ?
C9 C10 1.397(7) . ?
C9 C14 1.400(7) . ?
C10 C11 1.371(8) . ?
C11 C12 1.380(8) . ?
C12 C13 1.391(8) . ?
C13 C14 1.387(8) . ?
C14 C15 1.518(7) . ?
C15 O16 1.402(6) . ?
C17 C18 1.524(8) . ?
C17 C20 1.539(7) . ?
C17 C19 1.546(7) . ?
C21 C22 1.515(7) . ?
C21 C22X 1.521(8) . ?
C21 C23 1.522(7) . ?
C21 C24X 1.526(8) . ?
C21 C23X 1.555(8) . ?
C21 C24 1.566(7) . ?
O31 C32 1.227(6) . ?
C32 C33 1.459(8) . ?
C32 C37 1.512(8) . ?
C33 C34 1.342(8) . ?
C33 C47 1.543(8) . ?
C34 C35 1.462(8) . ?
C35 C36 1.340(8) . ?
C35 C51 1.520(8) . ?
C36 C37 1.431(8) . ?
C37 N38 1.288(7) . ?
N38 C39 1.431(7) . ?
C39 C44 1.395(8) . ?
C39 C40 1.395(8) . ?
C40 C41 1.370(8) . ?
C41 C42 1.377(8) . ?
C42 C43 1.383(8) . ?
C43 C44 1.397(8) . ?
C44 C45 1.509(8) . ?
C45 O46 1.411(6) . ?
C47 C49 1.520(9) . ?
C47 C48 1.532(8) . ?
C47 C50 1.537(9) . ?
C51 C52 1.513(10) . ?
C51 C53 1.527(10) . ?
C51 C54 1.550(10) . ?
O61 C62 1.308(6) . ?
C62 C63 1.425(7) . ?
C62 C67 1.430(7) . ?
C63 C64 1.374(7) . ?
C63 C77 1.538(7) . ?
C64 C65 1.428(7) . ?
C65 C66 1.378(7) . ?
C65 C81 1.519(8) . ?
C66 C67 1.408(7) . ?
C67 N68 1.361(7) . ?
N68 C69 1.404(6) . ?
C69 C70 1.402(8) . ?
C69 C74 1.416(8) . ?
C70 C71 1.391(7) . ?
C71 C72 1.382(8) . ?
C72 C73 1.377(8) . ?
C73 C74 1.386(7) . ?
C74 C75 1.494(8) . ?
C75 O76 1.434(6) . ?
C77 C79 1.532(8) . ?
C77 C80 1.532(8) . ?
C77 C78 1.545(8) . ?
C81 C83 1.505(9) . ?
C81 C82 1.535(8) . ?
C81 C84 1.545(9) . ?
O91 C92 1.343(6) . ?
C92 C93 1.401(7) . ?
C92 C97 1.418(8) . ?
C93 C94 1.394(7) . ?
C93 C107 1.526(8) . ?
C94 C95 1.401(8) . ?
C95 C96 1.375(7) . ?
C95 C111 1.545(7) . ?
C96 C97 1.403(7) . ?
C97 N98 1.393(7) . ?
N98 C99 1.393(7) . ?
C99 C100 1.404(8) . ?
C99 C104 1.419(8) . ?
C100 C101 1.385(8) . ?
C101 C102 1.381(9) . ?
C102 C103 1.388(8) . ?
C103 C104 1.384(8) . ?
C104 C105 1.502(8) . ?
C105 O106 1.420(6) . ?
C107 C109 1.527(8) . ?
C107 C110 1.531(8) . ?
C107 C108 1.540(8) . ?
C111 C112 1.520(8) . ?
C111 C113 1.530(8) . ?
C111 C114 1.534(8) . ?
N200 C201 1.141(12) . ?
C201 C202 1.391(12) . ?
N300 C301 1.137(16) . ?
C301 C302 1.369(16) . ?
N400 C401 1.137(18) . ?
C401 C402 1.375(19) . ?
