#------------------------------------------------------------------------------
#$Date: 2018-09-04 13:16:22 +0300 (Tue, 04 Sep 2018) $
#$Revision: 210395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/37/7103792.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_7103792
loop_
_publ_author_name
'Mukherjee, Soumen'
'Rentschler, Eva'
'Weyhermüller, Thomas'
'Wieghardt, Karl'
'Chaudhuri, Phalguni'
_publ_section_title
;
 A unique series of dinuclear transition metal--polyradical complexes with
 a m-phenylenediamine spacer and their catalytic reactivity
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1828
_journal_page_last               1829
_journal_paper_doi               10.1039/b300792h
_journal_year                    2003
_chemical_formula_structural     '[C102 H132 Mn2 N6 O6], 0.5 CH2CL2'
_chemical_formula_sum            'C102.5 H133 Cl Mn2 N6 O6'
_chemical_formula_weight         1690.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.43(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.0716(9)
_cell_length_b                   15.7152(6)
_cell_length_c                   26.2842(12)
_cell_measurement_temperature    100(2)
_cell_volume                     9982.8(7)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '705 images at 0.5 deg. in ω and 80 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56918
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_type   'not corrected'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             3620
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         12926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_obs          0.0592
_refine_ls_shift/esd_max         -0.125
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0495P)²+14.6399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1444
_refine_ls_wR_factor_obs         0.1236
_reflns_number_observed          8962
_reflns_number_total             13020
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b300792h.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+14.6399P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+14.6399P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C102.50 H133 Cl Mn2 N6 O6'
_cod_database_code               7103792
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.81489(2) -0.07118(4) 0.03304(2) 0.0263(2) Uani 1 d . .
Mn2 Mn 0.98035(2) 0.11015(4) 0.25190(2) 0.0268(2) Uani 1 d . .
O1 O 0.73709(10) -0.0682(2) 0.00905(11) 0.0282(7) Uani 1 d . .
C1 C 0.7126(2) -0.0563(2) 0.0473(2) 0.0275(10) Uani 1 d . .
C2 C 0.6566(2) -0.0317(3) 0.0383(2) 0.0324(11) Uani 1 d . .
C3 C 0.6376(2) -0.0193(3) 0.0830(2) 0.0370(12) Uani 1 d . .
H3 H 0.6003(2) -0.0020(3) 0.0779(2) 0.044 Uiso 1 calc R .
C4 C 0.6702(2) -0.0307(3) 0.1353(2) 0.0352(11) Uani 1 d . .
C5 C 0.7246(2) -0.0564(3) 0.1429(2) 0.0337(11) Uani 1 d . .
H5 H 0.7471(2) -0.0663(3) 0.1777(2) 0.040 Uiso 1 calc R .
C6 C 0.7463(2) -0.0678(3) 0.0997(2) 0.0298(11) Uani 1 d . .
N7 N 0.79972(13) -0.0908(2) 0.10055(13) 0.0266(8) Uani 1 d . .
C8 C 0.8397(2) -0.1022(3) 0.1500(2) 0.0265(10) Uani 1 d . .
C9 C 0.8658(2) -0.1802(3) 0.1625(2) 0.0286(10) Uani 1 d . .
H9 H 0.8555(2) -0.2270(3) 0.1391(2) 0.034 Uiso 1 calc R .
C10 C 0.9067(2) -0.1896(3) 0.2091(2) 0.0321(11) Uani 1 d . .
H10 H 0.9229(2) -0.2439(3) 0.2184(2) 0.038 Uiso 1 calc R .
C11 C 0.9247(2) -0.1209(3) 0.2426(2) 0.0298(11) Uani 1 d . .
H11 H 0.9534(2) -0.1278(3) 0.2742(2) 0.036 Uiso 1 calc R .
C12 C 0.9000(2) -0.0417(2) 0.2292(2) 0.0252(10) Uani 1 d . .
C13 C 0.8560(2) -0.0340(3) 0.1847(2) 0.0270(10) Uani 1 d . .
H13 H 0.8366(2) 0.0184(3) 0.1775(2) 0.032 Uiso 1 calc R .
N14 N 0.92042(13) 0.0334(2) 0.25921(13) 0.0279(8) Uani 1 d . .
C15 C 0.9099(2) 0.0451(2) 0.3068(2) 0.0260(10) Uani 1 d . .
C16 C 0.8778(2) -0.0089(3) 0.3296(2) 0.0290(10) Uani 1 d . .
H16 H 0.8596(2) -0.0566(3) 0.3104(2) 0.035 Uiso 1 calc R .
C17 C 0.8728(2) 0.0073(3) 0.3792(2) 0.0309(11) Uani 1 d . .
C18 C 0.9019(2) 0.0786(3) 0.4070(2) 0.0319(11) Uani 1 d . .
H18 H 0.9000(2) 0.0877(3) 0.4422(2) 0.038 Uiso 1 calc R .
C19 C 0.9327(2) 0.1353(3) 0.3863(2) 0.0270(10) Uani 1 d . .
O20 O 0.95963(10) 0.1699(2) 0.30747(10) 0.0277(7) Uani 1 d . .
C20 C 0.9346(2) 0.1197(3) 0.3340(2) 0.0277(10) Uani 1 d . .
C21 C 0.6211(2) -0.0170(3) -0.0182(2) 0.0390(12) Uani 1 d . .
C22 C 0.6448(2) 0.0571(3) -0.0432(2) 0.0505(14) Uani 1 d . .
H22A H 0.6219(2) 0.0662(3) -0.0793(2) 0.076 Uiso 1 calc R .
H22B H 0.6827(2) 0.0437(3) -0.0439(2) 0.076 Uiso 1 calc R .
H22C H 0.6448(2) 0.1089(3) -0.0224(2) 0.076 Uiso 1 calc R .
C23 C 0.6196(2) -0.0981(3) -0.0510(2) 0.0501(14) Uani 1 d . .
H23A H 0.5968(2) -0.0882(3) -0.0871(2) 0.075 Uiso 1 calc R .
H23B H 0.6036(2) -0.1447(3) -0.0351(2) 0.075 Uiso 1 calc R .
H23C H 0.6573(2) -0.1132(3) -0.0518(2) 0.075 Uiso 1 calc R .
C24 C 0.5612(2) 0.0046(3) -0.0191(2) 0.0546(14) Uani 1 d . .
H24A H 0.5395(2) 0.0136(3) -0.0557(2) 0.082 Uiso 1 calc R .
H24B H 0.5606(2) 0.0564(3) 0.0014(2) 0.082 Uiso 1 calc R .
H24C H 0.5452(2) -0.0426(3) -0.0038(2) 0.082 Uiso 1 calc R .
C25 C 0.6477(2) -0.0130(3) 0.1828(2) 0.0464(13) Uani 1 d . .
C26 C 0.6792(2) 0.0627(4) 0.2135(2) 0.074(2) Uani 1 d . .
H26A H 0.6651(2) 0.0746(4) 0.2441(2) 0.110 Uiso 1 calc R .
H26B H 0.6739(2) 0.1128(4) 0.1905(2) 0.110 Uiso 1 calc R .
H26C H 0.7187(2) 0.0489(4) 0.2255(2) 0.110 Uiso 1 calc R .
C27 C 0.6569(2) -0.0913(4) 0.2196(2) 0.058(2) Uani 1 d . .
H27A H 0.6423(2) -0.0794(4) 0.2500(2) 0.088 Uiso 1 calc R .
H27B H 0.6966(2) -0.1036(4) 0.2320(2) 0.088 Uiso 1 calc R .
H27C H 0.6376(2) -0.1405(4) 0.2003(2) 0.088 Uiso 1 calc R .
C28 C 0.5859(2) 0.0076(3) 0.1676(2) 0.0551(15) Uani 1 d . .
H28A H 0.5739(2) 0.0184(3) 0.1996(2) 0.083 Uiso 1 calc R .
H28B H 0.5651(2) -0.0406(3) 0.1484(2) 0.083 Uiso 1 calc R .
H28C H 0.5790(2) 0.0583(3) 0.1451(2) 0.083 Uiso 1 calc R .
C29 C 0.8405(2) -0.0507(3) 0.4074(2) 0.0401(12) Uani 1 d . .
C30 C 0.8819(2) -0.0975(3) 0.4521(2) 0.0537(14) Uani 1 d . .
H30A H 0.9073(2) -0.1308(3) 0.4374(2) 0.081 Uiso 1 calc R .
H30B H 0.8620(2) -0.1356(3) 0.4701(2) 0.081 Uiso 1 calc R .
H30C H 0.9030(2) -0.0559(3) 0.4774(2) 0.081 Uiso 1 calc R .
C31 C 0.8064(2) -0.1172(3) 0.3696(2) 0.060(2) Uani 1 d . .
H31A H 0.8312(2) -0.1515(3) 0.3546(2) 0.090 Uiso 1 calc R .
H31B H 0.7793(2) -0.0882(3) 0.3411(2) 0.090 Uiso 1 calc R .
H31C H 0.7872(2) -0.1541(3) 0.3889(2) 0.090 Uiso 1 calc R .
C32 C 0.8006(2) 0.0016(3) 0.4300(2) 0.0511(14) Uani 1 d . .
H32A H 0.7742(2) 0.0313(3) 0.4012(2) 0.077 Uiso 1 calc R .
H32B H 0.8215(2) 0.0433(3) 0.4552(2) 0.077 Uiso 1 calc R .
H32C H 0.7804(2) -0.0364(3) 0.4480(2) 0.077 Uiso 1 calc R .
C33 C 0.9657(2) 0.2087(3) 0.4184(2) 0.0329(11) Uani 1 d . .
C34 C 0.9458(2) 0.2940(3) 0.3913(2) 0.0432(12) Uani 1 d . .
H34A H 0.9493(2) 0.2929(3) 0.3550(2) 0.065 Uiso 1 calc R .
H34B H 0.9683(2) 0.3403(3) 0.4108(2) 0.065 Uiso 1 calc R .
H34C H 0.9069(2) 0.3031(3) 0.3907(2) 0.065 Uiso 1 calc R .
C35 C 0.9596(2) 0.2128(3) 0.4747(2) 0.0480(13) Uani 1 d . .
H35A H 0.9813(2) 0.2605(3) 0.4935(2) 0.072 Uiso 1 calc R .
H35B H 0.9729(2) 0.1596(3) 0.4932(2) 0.072 Uiso 1 calc R .
H35C H 0.9205(2) 0.2209(3) 0.4736(2) 0.072 Uiso 1 calc R .
C36 C 1.0273(2) 0.1975(3) 0.4214(2) 0.0420(12) Uani 1 d . .
H36A H 1.0321(2) 0.1948(3) 0.3857(2) 0.063 Uiso 1 calc R .
H36B H 1.0410(2) 0.1447(3) 0.4403(2) 0.063 Uiso 1 calc R .
H36C H 1.0483(2) 0.2459(3) 0.4403(2) 0.063 Uiso 1 calc R .
O41 O 0.81623(10) -0.0431(2) -0.03819(10) 0.0256(7) Uani 1 d . .
C41 C 0.80489(15) 0.0368(3) -0.0507(2) 0.0257(10) Uani 1 d . .
C42 C 0.79456(15) 0.0690(3) -0.1027(2) 0.0262(10) Uani 1 d . .
C43 C 0.7810(2) 0.1543(3) -0.1093(2) 0.0321(11) Uani 1 d . .
H43 H 0.7733(2) 0.1770(3) -0.1440(2) 0.038 Uiso 1 calc R .
C44 C 0.7777(2) 0.2102(3) -0.0679(2) 0.0344(11) Uani 1 d . .
C45 C 0.7902(2) 0.1792(3) -0.0174(2) 0.0311(11) Uani 1 d . .
H45 H 0.7899(2) 0.2160(3) 0.0112(2) 0.037 Uiso 1 calc R .
C46 C 0.80370(15) 0.0922(3) -0.0080(2) 0.0253(10) Uani 1 d . .
N47 N 0.81656(12) 0.0530(2) 0.03979(13) 0.0273(8) Uani 1 d . .
C48 C 0.8201(2) 0.1034(2) 0.0862(2) 0.0261(10) Uani 1 d . .
C49 C 0.7738(2) 0.1263(3) 0.1020(2) 0.0291(11) Uani 1 d . .
H49 H 0.7379(2) 0.1131(3) 0.0804(2) 0.035 Uiso 1 calc R .
C50 C 0.7799(2) 0.1684(3) 0.1493(2) 0.0307(11) Uani 1 d . .
H50 H 0.7479(2) 0.1845(3) 0.1599(2) 0.037 Uiso 1 calc R .
C51 C 0.8318(2) 0.1877(2) 0.1816(2) 0.0302(11) Uani 1 d . .
H51 H 0.8357(2) 0.2146(2) 0.2148(2) 0.036 Uiso 1 calc R .
C52 C 0.8779(2) 0.1670(2) 0.1647(2) 0.0244(10) Uani 1 d . .
C53 C 0.8723(2) 0.1268(2) 0.1166(2) 0.0248(10) Uani 1 d . .
H53 H 0.9041(2) 0.1153(2) 0.1045(2) 0.030 Uiso 1 calc R .
N54 N 0.93293(12) 0.1843(2) 0.19681(12) 0.0240(8) Uani 1 d . .
C55 C 0.9529(2) 0.2628(2) 0.1932(2) 0.0240(10) Uani 1 d . .
C56 C 0.9234(2) 0.3329(2) 0.1655(2) 0.0254(10) Uani 1 d . .
H56 H 0.8858(2) 0.3262(2) 0.1464(2) 0.030 Uiso 1 calc R .
C57 C 0.9483(2) 0.4095(2) 0.1659(2) 0.0264(10) Uani 1 d . .
C58 C 1.0060(2) 0.4147(3) 0.1923(2) 0.0330(11) Uani 1 d . .
H58 H 1.0238(2) 0.4678(3) 0.1911(2) 0.040 Uiso 1 calc R .
C59 C 1.0377(2) 0.3499(3) 0.2191(2) 0.0327(11) Uani 1 d . .
O60 O 1.03222(10) 0.2054(2) 0.24881(11) 0.0294(7) Uani 1 d . .
C60 C 1.0101(2) 0.2720(3) 0.2227(2) 0.0249(10) Uani 1 d . .
C61 C 0.7973(2) 0.0102(3) -0.1485(2) 0.0297(10) Uani 1 d . .
C62 C 0.8547(2) -0.0319(3) -0.1365(2) 0.0409(12) Uani 1 d . .
H62A H 0.8614(2) -0.0639(3) -0.1034(2) 0.061 Uiso 1 calc R .
H62B H 0.8831(2) 0.0121(3) -0.1331(2) 0.061 Uiso 1 calc R .
H62C H 0.8561(2) -0.0707(3) -0.1653(2) 0.061 Uiso 1 calc R .
C63 C 0.7893(2) 0.0590(3) -0.2003(2) 0.0414(12) Uani 1 d . .
H63A H 0.8181(2) 0.1027(3) -0.1961(2) 0.062 Uiso 1 calc R .
H63B H 0.7528(2) 0.0861(3) -0.2096(2) 0.062 Uiso 1 calc R .
H63C H 0.7920(2) 0.0194(3) -0.2283(2) 0.062 Uiso 1 calc R .
C64 C 0.7524(2) -0.0580(3) -0.1551(2) 0.0411(12) Uani 1 d . .
H64A H 0.7575(2) -0.0893(3) -0.1219(2) 0.062 Uiso 1 calc R .
H64B H 0.7550(2) -0.0975(3) -0.1832(2) 0.062 Uiso 1 calc R .
H64C H 0.7159(2) -0.0308(3) -0.1645(2) 0.062 Uiso 1 calc R .
C65 C 0.7576(2) 0.3018(3) -0.0817(2) 0.0517(15) Uani 1 d . .
C66 C 0.7691(2) 0.3591(3) -0.0341(2) 0.0534(14) Uani 1 d . .
H66A H 0.8083(2) 0.3554(3) -0.0150(2) 0.080 Uiso 1 calc R .
H66B H 0.7465(2) 0.3412(3) -0.0108(2) 0.080 Uiso 1 calc R .
H66C H 0.7599(2) 0.4179(3) -0.0454(2) 0.080 Uiso 1 calc R .
C67 C 0.7006(3) 0.3007(4) -0.1141(3) 0.131(4) Uani 1 d . .
H67A H 0.6974(3) 0.2618(4) -0.1439(3) 0.197 Uiso 1 calc R .
H67B H 0.6897(3) 0.3581(4) -0.1274(3) 0.197 Uiso 1 calc R .
H67C H 0.6763(3) 0.2814(4) -0.0927(3) 0.197 Uiso 1 calc R .
C68 C 0.7921(3) 0.3434(3) -0.1191(2) 0.084(2) Uani 1 d . .
H68A H 0.8313(3) 0.3463(3) -0.0999(2) 0.125 Uiso 1 calc R .
H68B H 0.7782(3) 0.4009(3) -0.1294(2) 0.125 Uiso 1 calc R .
H68C H 0.7877(3) 0.3083(3) -0.1508(2) 0.125 Uiso 1 calc R .
C69 C 0.9176(2) 0.4898(2) 0.1403(2) 0.0276(10) Uani 1 d . .
C70 C 0.9203(2) 0.5572(3) 0.1825(2) 0.0415(12) Uani 1 d . .
H70A H 0.9591(2) 0.5698(3) 0.2003(2) 0.062 Uiso 1 calc R .
H70B H 0.9017(2) 0.5361(3) 0.2084(2) 0.062 Uiso 1 calc R .
H70C H 0.9019(2) 0.6091(3) 0.1660(2) 0.062 Uiso 1 calc R .
C71 C 0.9450(2) 0.5260(3) 0.0991(2) 0.0513(14) Uani 1 d . .
H71A H 0.9841(2) 0.5377(3) 0.1159(2) 0.077 Uiso 1 calc R .
H71B H 0.9263(2) 0.5788(3) 0.0845(2) 0.077 Uiso 1 calc R .
H71C H 0.9419(2) 0.4845(3) 0.0706(2) 0.077 Uiso 1 calc R .
C72 C 0.8571(2) 0.4720(3) 0.1138(2) 0.0488(14) Uani 1 d . .
H72A H 0.8543(2) 0.4286(3) 0.0864(2) 0.073 Uiso 1 calc R .
H72B H 0.8391(2) 0.5244(3) 0.0977(2) 0.073 Uiso 1 calc R .
H72C H 0.8389(2) 0.4514(3) 0.1401(2) 0.073 Uiso 1 calc R .
C73 C 1.0997(2) 0.3587(3) 0.2456(2) 0.0476(14) Uani 1 d . .
C74 C 1.1319(2) 0.2872(3) 0.2275(2) 0.058(2) Uani 1 d . .
H74A H 1.1258(2) 0.2902(3) 0.1892(2) 0.087 Uiso 1 calc R .
H74B H 1.1191(2) 0.2321(3) 0.2371(2) 0.087 Uiso 1 calc R .
H74C H 1.1715(2) 0.2937(3) 0.2448(2) 0.087 Uiso 1 calc R .
C75 C 1.1222(2) 0.4439(3) 0.2303(3) 0.080(2) Uani 1 d . .
H75A H 1.1168(2) 0.4459(3) 0.1920(3) 0.120 Uiso 1 calc R .
H75B H 1.1617(2) 0.4486(3) 0.2481(3) 0.120 Uiso 1 calc R .
H75C H 1.1023(2) 0.4913(3) 0.2412(3) 0.120 Uiso 1 calc R .
C76 C 1.1083(2) 0.3561(4) 0.3052(2) 0.075(2) Uani 1 d . .
H76A H 1.0874(2) 0.4024(4) 0.3158(2) 0.113 Uiso 1 calc R .
H76B H 1.1478(2) 0.3630(4) 0.3229(2) 0.113 Uiso 1 calc R .
H76C H 1.0954(2) 0.3014(4) 0.3152(2) 0.113 Uiso 1 calc R .
O81 O 0.81393(10) -0.1906(2) 0.01046(10) 0.0278(7) Uani 1 d . .
C81 C 0.8614(2) -0.2192(3) 0.0072(2) 0.0266(10) Uani 1 d . .
C82 C 0.8681(2) -0.2949(2) -0.0205(2) 0.0263(10) Uani 1 d . .
C83 C 0.9213(2) -0.3172(3) -0.0186(2) 0.0303(11) Uani 1 d . .
H83 H 0.9267(2) -0.3677(3) -0.0365(2) 0.036 Uiso 1 calc R .
C84 C 0.9696(2) -0.2702(3) 0.0084(2) 0.0273(10) Uani 1 d . .
C85 C 0.9627(2) -0.1973(3) 0.0344(2) 0.0263(10) Uani 1 d . .
H85 H 0.9940(2) -0.1657(3) 0.0534(2) 0.032 Uiso 1 calc R .
C86 C 0.9084(2) -0.1694(2) 0.0330(2) 0.0242(10) Uani 1 d . .
N87 N 0.89494(13) -0.0953(2) 0.05167(13) 0.0249(8) Uani 1 d . .
C88 C 0.93795(15) -0.0371(2) 0.0755(2) 0.0235(10) Uani 1 d . .
C89 C 0.9576(2) 0.0205(2) 0.0448(2) 0.0241(10) Uani 1 d . .
H89 H 0.9446(2) 0.0190(2) 0.0074(2) 0.029 Uiso 1 calc R .
C90 C 0.9965(2) 0.0802(2) 0.0696(2) 0.0247(10) Uani 1 d . .
H90 H 1.0113(2) 0.1183(2) 0.0489(2) 0.030 Uiso 1 calc R .
C91 C 1.0142(2) 0.0852(2) 0.1239(2) 0.0260(10) Uani 1 d . .
H91 H 1.0395(2) 0.1283(2) 0.1404(2) 0.031 Uiso 1 calc R .
C92 C 0.9947(2) 0.0266(2) 0.1543(2) 0.0230(10) Uani 1 d . .
C93 C 0.95790(15) -0.0365(2) 0.1296(2) 0.0235(10) Uani 1 d . .
H93 H 0.94652(15) -0.0791(2) 0.1501(2) 0.028 Uiso 1 calc R .
N94 N 1.01082(12) 0.0325(2) 0.20995(13) 0.0256(8) Uani 1 d . .
C95 C 1.0385(2) -0.0348(3) 0.2394(2) 0.0260(10) Uani 1 d . .
C96 C 1.0558(2) -0.1104(3) 0.2201(2) 0.0303(11) Uani 1 d . .
H96 H 1.0506(2) -0.1181(3) 0.1833(2) 0.036 Uiso 1 calc R .
C97 C 1.0804(2) -0.1734(3) 0.2549(2) 0.0330(11) Uani 1 d . .
C98 C 1.0898(2) -0.1581(3) 0.3094(2) 0.0310(11) Uani 1 d . .
H98 H 1.1074(2) -0.2016(3) 0.3330(2) 0.037 Uiso 1 calc R .
C99 C 1.0752(2) -0.0842(3) 0.3307(2) 0.0276(10) Uani 1 d . .
O100 O 1.03166(10) 0.0532(2) 0.30813(10) 0.0291(7) Uani 1 d . .
C100 C 1.0489(2) -0.0210(2) 0.2942(2) 0.0274(10) Uani 1 d . .
C101 C 0.8172(2) -0.3452(3) -0.0520(2) 0.0335(11) Uani 1 d . .
C102 C 0.7810(2) -0.2870(3) -0.0943(2) 0.0410(12) Uani 1 d . .
H10A H 0.7697(2) -0.2371(3) -0.0773(2) 0.062 Uiso 1 calc R .
H10B H 0.7480(2) -0.3182(3) -0.1138(2) 0.062 Uiso 1 calc R .
H10C H 0.8021(2) -0.2684(3) -0.1187(2) 0.062 Uiso 1 calc R .
C103 C 0.8337(2) -0.4218(3) -0.0802(2) 0.0514(14) Uani 1 d . .
H10D H 0.8551(2) -0.4024(3) -0.1043(2) 0.077 Uiso 1 calc R .
H10E H 0.8003(2) -0.4513(3) -0.1004(2) 0.077 Uiso 1 calc R .
H10F H 0.8563(2) -0.4608(3) -0.0541(2) 0.077 Uiso 1 calc R .
C104 C 0.7838(2) -0.3768(3) -0.0146(2) 0.0422(12) Uani 1 d . .
H10G H 0.7729(2) -0.3282(3) 0.0038(2) 0.063 Uiso 1 calc R .
H10H H 0.8065(2) -0.4159(3) 0.0114(2) 0.063 Uiso 1 calc R .
H10I H 0.7505(2) -0.4065(3) -0.0349(2) 0.063 Uiso 1 calc R .
C105 C 1.0264(2) -0.3007(3) 0.0048(2) 0.0315(11) Uani 1 d . .
C106 C 1.0263(2) -0.3106(3) -0.0535(2) 0.0408(12) Uani 1 d . .
H10J H 0.9968(2) -0.3499(3) -0.0711(2) 0.061 Uiso 1 calc R .
H10K H 1.0621(2) -0.3332(3) -0.0556(2) 0.061 Uiso 1 calc R .
H10L H 1.0200(2) -0.2550(3) -0.0709(2) 0.061 Uiso 1 calc R .
C107 C 1.0394(2) -0.3878(3) 0.0322(2) 0.0379(12) Uani 1 d . .
H10M H 1.0101(2) -0.4283(3) 0.0160(2) 0.057 Uiso 1 calc R .
H10N H 1.0413(2) -0.3817(3) 0.0698(2) 0.057 Uiso 1 calc R .
H10O H 1.0749(2) -0.4087(3) 0.0284(2) 0.057 Uiso 1 calc R .
C108 C 1.0727(2) -0.2394(3) 0.0310(2) 0.0360(11) Uani 1 d . .
H10P H 1.1081(2) -0.2617(3) 0.0277(2) 0.054 Uiso 1 calc R .
H10Q H 1.0741(2) -0.2335(3) 0.0684(2) 0.054 Uiso 1 calc R .
H10R H 1.0657(2) -0.1837(3) 0.0138(2) 0.054 Uiso 1 calc R .
C109 C 1.0949(2) -0.2611(3) 0.2370(2) 0.0447(13) Uani 1 d . .
C110 C 1.1567(2) -0.2801(3) 0.2607(2) 0.0505(14) Uani 1 d . .
H11A H 1.1655(2) -0.2768(3) 0.2993(2) 0.076 Uiso 1 calc R .
H11B H 1.1790(2) -0.2383(3) 0.2477(2) 0.076 Uiso 1 calc R .
H11C H 1.1651(2) -0.3373(3) 0.2502(2) 0.076 Uiso 1 calc R .
C111 C 1.0601(2) -0.3280(3) 0.2566(2) 0.067(2) Uani 1 d . .
H11D H 1.0678(2) -0.3245(3) 0.2951(2) 0.101 Uiso 1 calc R .
H11E H 1.0697(2) -0.3850(3) 0.2466(2) 0.101 Uiso 1 calc R .
H11F H 1.0207(2) -0.3173(3) 0.2405(2) 0.101 Uiso 1 calc R .
C112 C 1.0829(2) -0.2667(3) 0.1770(2) 0.069(2) Uani 1 d . .
H11G H 1.0927(2) -0.3236(3) 0.1670(2) 0.103 Uiso 1 calc R .
H11H H 1.1049(2) -0.2239(3) 0.1644(2) 0.103 Uiso 1 calc R .
H11I H 1.0435(2) -0.2563(3) 0.1609(2) 0.103 Uiso 1 calc R .
C113 C 1.0870(2) -0.0708(3) 0.3905(2) 0.0320(11) Uani 1 d . .
C114 C 1.1157(2) -0.1478(3) 0.4218(2) 0.0397(12) Uani 1 d . .
H11J H 1.0920(2) -0.1981(3) 0.4121(2) 0.060 Uiso 1 calc R .
H11K H 1.1223(2) -0.1366(3) 0.4596(2) 0.060 Uiso 1 calc R .
H11L H 1.1511(2) -0.1578(3) 0.4136(2) 0.060 Uiso 1 calc R .
C115 C 1.0320(2) -0.0560(3) 0.4053(2) 0.0373(12) Uani 1 d . .
H11M H 1.0081(2) -0.1060(3) 0.3952(2) 0.056 Uiso 1 calc R .
H11N H 1.0133(2) -0.0058(3) 0.3865(2) 0.056 Uiso 1 calc R .
H11O H 1.0396(2) -0.0468(3) 0.4434(2) 0.056 Uiso 1 calc R .
C116 C 1.1245(2) 0.0070(3) 0.4060(2) 0.0391(12) Uani 1 d . .
H11P H 1.1066(2) 0.0568(3) 0.3863(2) 0.059 Uiso 1 calc R .
H11Q H 1.1598(2) -0.0036(3) 0.3979(2) 0.059 Uiso 1 calc R .
H11R H 1.1311(2) 0.0176(3) 0.4440(2) 0.059 Uiso 1 calc R .
C200 C 0.7907(8) 0.2042(12) 0.3343(8) 0.166(9) Uani 0.50 d P .
H20A H 0.8250(8) 0.2359(12) 0.3352(8) 0.199 Uiso 0.50 calc PR .
H20B H 0.7982(8) 0.1432(12) 0.3298(8) 0.199 Uiso 0.50 calc PR .
Cl1 Cl 0.7582(2) -0.2641(4) 0.2181(3) 0.185(3) Uani 0.50 d P .
Cl2 Cl 0.7753(2) 0.2176(3) 0.3983(3) 0.176(3) Uani 0.50 d P .
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
O1 Mn1 O41 87.32(11) . . ?
O1 Mn1 N7 82.68(13) . . ?
O41 Mn1 N7 169.33(12) . . ?
O1 Mn1 N47 90.04(12) . . ?
O41 Mn1 N47 81.65(13) . . ?
N7 Mn1 N47 94.59(14) . . ?
O1 Mn1 O81 89.69(11) . . ?
O41 Mn1 O81 85.84(11) . . ?
N7 Mn1 O81 97.78(12) . . ?
N47 Mn1 O81 167.49(13) . . ?
O1 Mn1 N87 169.30(13) . . ?
O41 Mn1 N87 90.32(12) . . ?
N7 Mn1 N87 100.20(13) . . ?
N47 Mn1 N87 99.95(13) . . ?
O81 Mn1 N87 79.73(12) . . ?
O100 Mn2 O20 84.45(11) . . ?
O100 Mn2 N94 81.86(13) . . ?
O20 Mn2 N94 166.03(13) . . ?
O100 Mn2 N14 90.69(12) . . ?
O20 Mn2 N14 81.85(13) . . ?
N94 Mn2 N14 95.53(13) . . ?
O100 Mn2 N54 171.92(12) . . ?
O20 Mn2 N54 92.10(12) . . ?
N94 Mn2 N54 101.83(13) . . ?
N14 Mn2 N54 96.06(13) . . ?
O100 Mn2 O60 94.06(11) . . ?
O20 Mn2 O60 88.58(11) . . ?
N94 Mn2 O60 95.12(12) . . ?
N14 Mn2 O60 168.85(12) . . ?
N54 Mn2 O60 78.52(12) . . ?
C1 O1 Mn1 113.4(2) . . ?
O1 C1 C2 123.4(4) . . ?
O1 C1 C6 116.2(4) . . ?
C2 C1 C6 120.3(4) . . ?
C3 C2 C1 116.2(4) . . ?
C3 C2 C21 123.8(4) . . ?
C1 C2 C21 119.9(4) . . ?
C2 C3 C4 124.5(4) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 C25 119.9(4) . . ?
C3 C4 C25 122.0(4) . . ?
C4 C5 C6 120.2(4) . . ?
N7 C6 C5 127.4(4) . . ?
N7 C6 C1 111.9(4) . . ?
C5 C6 C1 120.7(4) . . ?
C6 N7 C8 119.4(3) . . ?
C6 N7 Mn1 111.7(3) . . ?
C8 N7 Mn1 126.4(2) . . ?
C9 C8 C13 119.1(4) . . ?
C9 C8 N7 120.0(4) . . ?
C13 C8 N7 120.7(4) . . ?
C10 C9 C8 119.8(4) . . ?
C9 C10 C11 121.2(4) . . ?
C10 C11 C12 119.2(4) . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 N14 118.7(4) . . ?
C11 C12 N14 121.8(4) . . ?
C12 C13 C8 120.9(4) . . ?
C15 N14 C12 119.2(3) . . ?
C15 N14 Mn2 110.3(3) . . ?
C12 N14 Mn2 128.2(3) . . ?
N14 C15 C16 125.6(4) . . ?
N14 C15 C20 114.0(4) . . ?
C16 C15 C20 120.4(4) . . ?
C17 C16 C15 120.0(4) . . ?
C16 C17 C18 118.1(4) . . ?
C16 C17 C29 122.9(4) . . ?
C18 C17 C29 118.9(4) . . ?
C19 C18 C17 124.6(4) . . ?
C18 C19 C20 116.0(4) . . ?
C18 C19 C33 123.0(4) . . ?
C20 C19 C33 120.9(4) . . ?
C20 O20 Mn2 111.9(2) . . ?
O20 C20 C19 123.8(4) . . ?
O20 C20 C15 115.7(4) . . ?
C19 C20 C15 120.5(4) . . ?
C2 C21 C22 109.9(4) . . ?
C2 C21 C23 109.9(4) . . ?
C22 C21 C23 110.2(4) . . ?
C2 C21 C24 111.3(4) . . ?
C22 C21 C24 108.3(4) . . ?
C23 C21 C24 107.2(4) . . ?
C4 C25 C28 113.3(4) . . ?
C4 C25 C26 108.8(4) . . ?
C28 C25 C26 108.5(4) . . ?
C4 C25 C27 110.0(4) . . ?
C28 C25 C27 107.7(4) . . ?
C26 C25 C27 108.5(4) . . ?
C32 C29 C30 109.9(4) . . ?
C32 C29 C31 108.0(4) . . ?
C30 C29 C31 108.5(4) . . ?
C32 C29 C17 110.6(4) . . ?
C30 C29 C17 108.4(4) . . ?
C31 C29 C17 111.4(4) . . ?
C35 C33 C19 112.7(4) . . ?
C35 C33 C36 108.3(4) . . ?
C19 C33 C36 109.3(3) . . ?
C35 C33 C34 108.0(4) . . ?
C19 C33 C34 109.8(3) . . ?
C36 C33 C34 108.8(4) . . ?
C41 O41 Mn1 113.8(2) . . ?
O41 C41 C42 123.9(4) . . ?
O41 C41 C46 115.9(4) . . ?
C42 C41 C46 120.2(4) . . ?
C43 C42 C41 116.4(4) . . ?
C43 C42 C61 123.1(4) . . ?
C41 C42 C61 120.5(4) . . ?
C42 C43 C44 124.5(4) . . ?
C45 C44 C43 118.6(4) . . ?
C45 C44 C65 122.6(4) . . ?
C43 C44 C65 118.7(4) . . ?
C44 C45 C46 119.6(4) . . ?
N47 C46 C45 125.9(4) . . ?
N47 C46 C41 113.6(4) . . ?
C45 C46 C41 120.5(4) . . ?
C46 N47 C48 118.7(3) . . ?
C46 N47 Mn1 112.0(3) . . ?
C48 N47 Mn1 128.4(3) . . ?
C49 C48 C53 119.8(4) . . ?
C49 C48 N47 122.1(4) . . ?
C53 C48 N47 118.1(3) . . ?
C48 C49 C50 119.7(4) . . ?
C49 C50 C51 121.1(4) . . ?
C52 C51 C50 118.7(4) . . ?
C51 C52 C53 120.7(4) . . ?
C51 C52 N54 121.3(4) . . ?
C53 C52 N54 118.0(3) . . ?
C52 C53 C48 119.7(4) . . ?
C55 N54 C52 116.6(3) . . ?
C55 N54 Mn2 115.3(2) . . ?
C52 N54 Mn2 127.7(2) . . ?
N54 C55 C56 126.7(3) . . ?
N54 C55 C60 112.9(3) . . ?
C56 C55 C60 120.3(4) . . ?
C57 C56 C55 120.8(4) . . ?
C56 C57 C58 117.3(4) . . ?
C56 C57 C69 123.3(4) . . ?
C58 C57 C69 119.3(3) . . ?
C59 C58 C57 125.6(4) . . ?
C58 C59 C60 116.7(4) . . ?
C58 C59 C73 123.2(4) . . ?
C60 C59 C73 120.1(4) . . ?
C60 O60 Mn2 115.8(2) . . ?
O60 C60 C59 125.8(4) . . ?
O60 C60 C55 115.3(3) . . ?
C59 C60 C55 118.9(4) . . ?
C63 C61 C64 109.4(3) . . ?
C63 C61 C42 112.0(3) . . ?
C64 C61 C42 108.9(3) . . ?
C63 C61 C62 107.0(3) . . ?
C64 C61 C62 110.0(3) . . ?
C42 C61 C62 109.5(3) . . ?
C67 C65 C66 115.7(5) . . ?
C67 C65 C44 109.7(4) . . ?
C66 C65 C44 112.6(4) . . ?
C67 C65 C68 104.6(5) . . ?
C66 C65 C68 104.4(4) . . ?
C44 C65 C68 109.3(4) . . ?
C72 C69 C70 108.0(4) . . ?
C72 C69 C57 111.9(3) . . ?
C70 C69 C57 109.4(3) . . ?
C72 C69 C71 108.8(4) . . ?
C70 C69 C71 108.3(4) . . ?
C57 C69 C71 110.3(3) . . ?
C76 C73 C74 110.9(4) . . ?
C76 C73 C59 108.2(4) . . ?
C74 C73 C59 110.4(4) . . ?
C76 C73 C75 109.2(4) . . ?
C74 C73 C75 107.3(4) . . ?
C59 C73 C75 110.9(4) . . ?
C81 O81 Mn1 114.4(2) . . ?
O81 C81 C86 115.8(4) . . ?
O81 C81 C82 123.8(4) . . ?
C86 C81 C82 120.4(4) . . ?
C83 C82 C81 116.1(4) . . ?
C83 C82 C101 123.3(4) . . ?
C81 C82 C101 120.6(4) . . ?
C82 C83 C84 125.0(4) . . ?
C85 C84 C83 118.4(4) . . ?
C85 C84 C105 122.5(4) . . ?
C83 C84 C105 119.0(4) . . ?
C84 C85 C86 119.5(4) . . ?
N87 C86 C85 126.2(4) . . ?
N87 C86 C81 113.2(3) . . ?
C85 C86 C81 120.5(4) . . ?
C86 N87 C88 118.9(3) . . ?
C86 N87 Mn1 114.5(3) . . ?
C88 N87 Mn1 125.9(2) . . ?
C93 C88 C89 120.7(4) . . ?
C93 C88 N87 118.8(4) . . ?
C89 C88 N87 120.4(4) . . ?
C90 C89 C88 118.8(4) . . ?
C91 C90 C89 121.3(4) . . ?
C90 C91 C92 119.3(4) . . ?
C91 C92 C93 119.8(4) . . ?
C91 C92 N94 120.2(4) . . ?
C93 C92 N94 120.0(4) . . ?
C88 C93 C92 119.9(4) . . ?
C95 N94 C92 119.4(3) . . ?
C95 N94 Mn2 112.3(3) . . ?
C92 N94 Mn2 125.8(2) . . ?
N94 C95 C96 127.0(4) . . ?
N94 C95 C100 112.5(4) . . ?
C96 C95 C100 120.5(4) . . ?
C97 C96 C95 119.7(4) . . ?
C96 C97 C98 118.5(4) . . ?
C96 C97 C109 122.9(4) . . ?
C98 C97 C109 118.5(4) . . ?
C99 C98 C97 124.5(4) . . ?
C98 C99 C100 116.1(4) . . ?
C98 C99 C113 122.2(4) . . ?
C100 C99 C113 121.7(4) . . ?
C100 O100 Mn2 113.6(2) . . ?
O100 C100 C95 115.5(4) . . ?
O100 C100 C99 123.7(4) . . ?
C95 C100 C99 120.7(4) . . ?
C103 C101 C104 108.8(4) . . ?
C103 C101 C102 107.6(4) . . ?
C104 C101 C102 109.8(4) . . ?
C103 C101 C82 111.8(3) . . ?
C104 C101 C82 109.7(3) . . ?
C102 C101 C82 109.1(3) . . ?
C108 C105 C84 112.5(3) . . ?
C108 C105 C106 108.3(3) . . ?
C84 C105 C106 109.8(3) . . ?
C108 C105 C107 108.0(3) . . ?
C84 C105 C107 109.5(3) . . ?
C106 C105 C107 108.7(3) . . ?
C112 C109 C97 111.9(4) . . ?
C112 C109 C110 107.9(4) . . ?
C97 C109 C110 110.3(4) . . ?
C112 C109 C111 109.4(4) . . ?
C97 C109 C111 108.0(4) . . ?
C110 C109 C111 109.3(4) . . ?
C116 C113 C114 108.6(3) . . ?
C116 C113 C99 108.7(3) . . ?
C114 C113 C99 112.1(3) . . ?
C116 C113 C115 109.8(4) . . ?
C114 C113 C115 107.9(3) . . ?
C99 C113 C115 109.7(3) . . ?
Cl1 C200 Cl2 115.9(9) 2_655 . ?
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 O1 1.884(3) . ?
Mn1 O41 1.933(3) . ?
Mn1 N7 1.936(3) . ?
Mn1 N47 1.959(3) . ?
Mn1 O81 1.967(3) . ?
Mn1 N87 1.972(3) . ?
Mn2 O100 1.905(3) . ?
Mn2 O20 1.921(3) . ?
Mn2 N94 1.933(3) . ?
Mn2 N14 1.975(3) . ?
Mn2 N54 1.988(3) . ?
Mn2 O60 1.999(3) . ?
O1 C1 1.323(5) . ?
C1 C2 1.415(5) . ?
C1 C6 1.423(6) . ?
C2 C3 1.395(6) . ?
C2 C21 1.531(6) . ?
C3 C4 1.410(6) . ?
C4 C5 1.385(6) . ?
C4 C25 1.525(6) . ?
C5 C6 1.397(6) . ?
C6 N7 1.381(5) . ?
N7 C8 1.427(5) . ?
C8 C9 1.387(5) . ?
C8 C13 1.395(5) . ?
C9 C10 1.379(6) . ?
C10 C11 1.390(6) . ?
C11 C12 1.392(5) . ?
C12 C13 1.385(5) . ?
C12 N14 1.436(5) . ?
N14 C15 1.359(5) . ?
C15 C16 1.406(6) . ?
C15 C20 1.426(6) . ?
C16 C17 1.368(6) . ?
C17 C18 1.427(6) . ?
C17 C29 1.537(6) . ?
C18 C19 1.382(6) . ?
C19 C20 1.410(6) . ?
C19 C33 1.535(6) . ?
O20 C20 1.318(5) . ?
C21 C22 1.532(6) . ?
C21 C23 1.534(6) . ?
C21 C24 1.534(6) . ?
C25 C28 1.529(6) . ?
C25 C26 1.533(7) . ?
C25 C27 1.545(7) . ?
C29 C32 1.531(6) . ?
C29 C30 1.534(6) . ?
C29 C31 1.534(6) . ?
C33 C35 1.530(6) . ?
C33 C36 1.536(6) . ?
C33 C34 1.538(6) . ?
O41 C41 1.310(5) . ?
C41 C42 1.414(6) . ?
C41 C46 1.427(6) . ?
C42 C43 1.383(5) . ?
C42 C61 1.535(6) . ?
C43 C44 1.418(6) . ?
C44 C45 1.369(6) . ?
C44 C65 1.537(6) . ?
C45 C46 1.414(6) . ?
C46 N47 1.360(5) . ?
N47 C48 1.438(5) . ?
C48 C49 1.381(5) . ?
C48 C53 1.389(5) . ?
C49 C50 1.382(6) . ?
C50 C51 1.385(5) . ?
C51 C52 1.382(5) . ?
C52 C53 1.386(5) . ?
C52 N54 1.440(5) . ?
N54 C55 1.343(5) . ?
C55 C56 1.415(5) . ?
C55 C60 1.445(5) . ?
C56 C57 1.355(5) . ?
C57 C58 1.429(5) . ?
C57 C69 1.537(5) . ?
C58 C59 1.367(6) . ?
C59 C60 1.421(6) . ?
C59 C73 1.532(6) . ?
O60 C60 1.294(4) . ?
C61 C63 1.527(6) . ?
C61 C64 1.531(6) . ?
C61 C62 1.538(5) . ?
C65 C67 1.456(7) . ?
C65 C66 1.507(6) . ?
C65 C68 1.610(8) . ?
C69 C72 1.518(6) . ?
C69 C70 1.522(6) . ?
C69 C71 1.537(6) . ?
C73 C76 1.524(7) . ?
C73 C74 1.530(6) . ?
C73 C75 1.546(7) . ?
O81 C81 1.297(4) . ?
C81 C86 1.427(5) . ?
C81 C82 1.428(6) . ?
C82 C83 1.368(5) . ?
C82 C101 1.542(6) . ?
C83 C84 1.434(5) . ?
C84 C85 1.369(5) . ?
C84 C105 1.531(5) . ?
C85 C86 1.420(5) . ?
C86 N87 1.342(5) . ?
N87 C88 1.425(5) . ?
C88 C93 1.377(5) . ?
C88 C89 1.387(5) . ?
C89 C90 1.386(5) . ?
C90 C91 1.380(5) . ?
C91 C92 1.390(5) . ?
C92 C93 1.392(5) . ?
C92 N94 1.414(5) . ?
N94 C95 1.383(5) . ?
C95 C96 1.405(6) . ?
C95 C100 1.410(6) . ?
C96 C97 1.377(6) . ?
C97 C98 1.407(6) . ?
C97 C109 1.532(6) . ?
C98 C99 1.381(6) . ?
C99 C100 1.417(5) . ?
C99 C113 1.533(6) . ?
O100 C100 1.330(5) . ?
C101 C103 1.527(6) . ?
C101 C104 1.534(6) . ?
C101 C102 1.536(6) . ?
C105 C108 1.524(6) . ?
C105 C106 1.538(6) . ?
C105 C107 1.540(6) . ?
C109 C112 1.527(7) . ?
C109 C110 1.538(6) . ?
C109 C111 1.541(7) . ?
C113 C116 1.530(6) . ?
C113 C114 1.531(6) . ?
C113 C115 1.547(6) . ?
C200 Cl1 1.66(2) 2_655 ?
C200 Cl2 1.83(2) . ?
Cl1 C200 1.66(2) 2_645 ?
