#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519567.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_1519567
loop_
_publ_author_name
'Matthews, Craig J.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C77H58Cl2Mn4N18O17
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              975
_journal_year                    2003
_chemical_formula_sum            'C77 H58 Cl2 Mn4 N18 O17'
_chemical_formula_weight         1798.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.5518(7)
_cell_length_b                   20.3208(3)
_cell_length_c                   14.0403(4)
_cell_measurement_reflns_used    16783
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     7436.1(3)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_av_sigmaI/netI    0.1270
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            77828
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_correction_T_min  0.8149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         16946
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0729P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                8786
_reflns_number_total             16946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-975.cif
_cod_data_source_block           s93
_cod_depositor_comments
;
Citation :
Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2003) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/975)

More at:
http://ecrystals.chem.soton.ac.uk/975/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519567
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.82632(2) -0.03282(3) 0.28895(4) 0.02578(15) Uani 1 1 d . . .
Mn2 Mn 0.78653(2) -0.09506(3) 0.01551(4) 0.02875(16) Uani 1 1 d . . .
Mn3 Mn 0.66695(2) 0.01655(3) 0.01515(4) 0.02868(16) Uani 1 1 d . . .
Mn4 Mn 0.71872(2) 0.10270(3) 0.27354(4) 0.02757(16) Uani 1 1 d . . .
C1 C 0.86659(19) -0.0190(2) 0.5204(3) 0.0382(11) Uani 1 1 d . . .
H1 H 0.8400 -0.0499 0.5231 0.046 Uiso 1 1 calc R . .
C2 C 0.8980(2) -0.0006(3) 0.6055(3) 0.0463(13) Uani 1 1 d . . .
H2 H 0.8929 -0.0178 0.6659 0.056 Uiso 1 1 calc R . .
C3 C 0.9368(2) 0.0430(3) 0.6016(3) 0.0478(13) Uani 1 1 d . . .
H3 H 0.9590 0.0564 0.6596 0.057 Uiso 1 1 calc R . .
C4 C 0.94358(19) 0.0675(2) 0.5132(3) 0.0429(12) Uani 1 1 d . . .
H4 H 0.9708 0.0971 0.5093 0.051 Uiso 1 1 calc R . .
C5 C 0.90974(16) 0.0478(2) 0.4299(3) 0.0305(10) Uani 1 1 d . . .
C6 C 0.91313(16) 0.0718(2) 0.3314(3) 0.0304(10) Uani 1 1 d . . .
C7 C 0.94489(17) 0.1207(2) 0.3101(3) 0.0382(11) Uani 1 1 d . . .
H7 H 0.9680 0.1417 0.3610 0.046 Uiso 1 1 calc R . .
C8 C 0.94333(18) 0.1396(2) 0.2150(3) 0.0420(12) Uani 1 1 d . . .
H8 H 0.9651 0.1737 0.2002 0.050 Uiso 1 1 calc R . .
C9 C 0.90967(18) 0.1082(2) 0.1416(3) 0.0369(11) Uani 1 1 d . . .
H9 H 0.9077 0.1201 0.0755 0.044 Uiso 1 1 calc R . .
C10 C 0.87890(16) 0.0588(2) 0.1677(3) 0.0299(10) Uani 1 1 d . . .
C11 C 0.84227(16) 0.01839(19) 0.0970(3) 0.0281(9) Uani 1 1 d . . .
C12 C 0.80404(16) -0.0039(2) -0.1449(3) 0.0308(10) Uani 1 1 d . . .
H12 H 0.8212 0.0337 -0.1632 0.037 Uiso 1 1 calc R . .
C13 C 0.77592(16) -0.0434(2) -0.2208(3) 0.0311(10) Uani 1 1 d . . .
C14 C 0.77402(17) -0.0213(2) -0.3160(3) 0.0358(10) Uani 1 1 d . . .
H14 H 0.7914 0.0180 -0.3269 0.043 Uiso 1 1 calc R . .
C15 C 0.74717(18) -0.0561(2) -0.3947(3) 0.0410(12) Uani 1 1 d . . .
H15 H 0.7453 -0.0403 -0.4590 0.049 Uiso 1 1 calc R . .
C16 C 0.72316(18) -0.1141(2) -0.3777(3) 0.0408(12) Uani 1 1 d . . .
H16 H 0.7052 -0.1384 -0.4313 0.049 Uiso 1 1 calc R . .
C17 C 0.72455(17) -0.1378(2) -0.2845(3) 0.0348(10) Uani 1 1 d . . .
H17 H 0.7075 -0.1777 -0.2751 0.042 Uiso 1 1 calc R . .
C18 C 0.75124(16) -0.1026(2) -0.2034(3) 0.0307(10) Uani 1 1 d . . .
N1 N 0.87159(13) 0.00449(16) 0.4334(2) 0.0292(8) Uani 1 1 d . . .
N2 N 0.87987(13) 0.04156(15) 0.2592(2) 0.0262(7) Uani 1 1 d . . .
N3 N 0.84044(14) 0.03019(16) 0.0059(2) 0.0326(8) Uani 1 1 d . . .
N4 N 0.80819(13) -0.01534(15) -0.0513(2) 0.0284(8) Uani 1 1 d . . .
O1 O 0.81685(11) -0.02749(13) 0.13276(19) 0.0298(6) Uani 1 1 d . . .
O2 O 0.75123(11) -0.12506(13) -0.11595(19) 0.0330(7) Uani 1 1 d . . .
C21 C 0.61627(17) -0.0670(2) -0.1751(3) 0.0385(11) Uani 1 1 d . . .
H21 H 0.6054 -0.0950 -0.1287 0.046 Uiso 1 1 calc R . .
C22 C 0.60291(18) -0.0834(2) -0.2728(3) 0.0427(12) Uani 1 1 d . . .
H22 H 0.5841 -0.1223 -0.2930 0.051 Uiso 1 1 calc R . .
C23 C 0.61761(18) -0.0419(2) -0.3387(3) 0.0437(12) Uani 1 1 d . . .
H23 H 0.6078 -0.0508 -0.4061 0.052 Uiso 1 1 calc R . .
C24 C 0.64680(17) 0.0130(2) -0.3077(3) 0.0375(11) Uani 1 1 d . . .
H24 H 0.6577 0.0416 -0.3533 0.045 Uiso 1 1 calc R . .
C25 C 0.65993(16) 0.0259(2) -0.2088(3) 0.0299(9) Uani 1 1 d . . .
C26 C 0.69479(16) 0.0805(2) -0.1672(3) 0.0303(10) Uani 1 1 d . . .
C27 C 0.71912(17) 0.1231(2) -0.2210(3) 0.0343(10) Uani 1 1 d . . .
H27 H 0.7120 0.1216 -0.2899 0.041 Uiso 1 1 calc R . .
C28 C 0.75401(19) 0.1679(2) -0.1722(3) 0.0412(11) Uani 1 1 d . . .
H28 H 0.7711 0.1973 -0.2079 0.049 Uiso 1 1 calc R . .
C29 C 0.76424(18) 0.1701(2) -0.0718(3) 0.0353(10) Uani 1 1 d . . .
H29 H 0.7887 0.1999 -0.0376 0.042 Uiso 1 1 calc R . .
C30 C 0.73753(16) 0.12729(19) -0.0230(3) 0.0275(9) Uani 1 1 d . . .
C31 C 0.74271(16) 0.12347(19) 0.0842(3) 0.0282(9) Uani 1 1 d . . .
C32 C 0.81625(16) 0.1800(2) 0.2927(3) 0.0297(10) Uani 1 1 d . . .
H32 H 0.8396 0.2036 0.2620 0.036 Uiso 1 1 calc R . .
C33 C 0.82599(16) 0.18032(19) 0.3961(3) 0.0293(10) Uani 1 1 d . . .
C34 C 0.87045(17) 0.2144(2) 0.4430(3) 0.0371(11) Uani 1 1 d . . .
H34 H 0.8917 0.2357 0.4051 0.044 Uiso 1 1 calc R . .
C35 C 0.88328(18) 0.2170(2) 0.5428(3) 0.0428(12) Uani 1 1 d . . .
H35 H 0.9134 0.2394 0.5736 0.051 Uiso 1 1 calc R . .
C36 C 0.85193(19) 0.1866(2) 0.5977(3) 0.0407(12) Uani 1 1 d . . .
H36 H 0.8612 0.1879 0.6664 0.049 Uiso 1 1 calc R . .
C37 C 0.80798(18) 0.1550(2) 0.5552(3) 0.0369(11) Uani 1 1 d . . .
H37 H 0.7871 0.1349 0.5948 0.044 Uiso 1 1 calc R . .
C38 C 0.79306(17) 0.15158(19) 0.4528(3) 0.0302(10) Uani 1 1 d . . .
N21 N 0.64376(13) -0.01343(17) -0.1437(2) 0.0329(8) Uani 1 1 d . . .
N22 N 0.70355(13) 0.08394(16) -0.0699(2) 0.0261(8) Uani 1 1 d . . .
N23 N 0.77807(13) 0.15950(16) 0.1364(2) 0.0291(8) Uani 1 1 d . . .
N24 N 0.77843(13) 0.15051(16) 0.2363(2) 0.0281(8) Uani 1 1 d . . .
O21 O 0.71207(10) 0.08340(13) 0.11873(18) 0.0291(6) Uani 1 1 d . . .
O22 O 0.74996(12) 0.12190(14) 0.4148(2) 0.0359(7) Uani 1 1 d . . .
C41 C 0.92184(17) -0.1298(2) 0.2864(3) 0.0358(10) Uani 1 1 d . . .
H41 H 0.9376 -0.0908 0.2689 0.043 Uiso 1 1 calc R . .
C42 C 0.94997(17) -0.1878(2) 0.2941(3) 0.0377(11) Uani 1 1 d . . .
H42 H 0.9844 -0.1884 0.2842 0.045 Uiso 1 1 calc R . .
C43 C 0.92632(18) -0.2439(2) 0.3167(3) 0.0374(11) Uani 1 1 d . . .
H43 H 0.9443 -0.2846 0.3223 0.045 Uiso 1 1 calc R . .
C44 C 0.87629(17) -0.2417(2) 0.3314(3) 0.0325(10) Uani 1 1 d . . .
H44 H 0.8594 -0.2807 0.3458 0.039 Uiso 1 1 calc R . .
C45 C 0.85130(16) -0.18156(19) 0.3248(3) 0.0271(9) Uani 1 1 d . . .
C46 C 0.79766(15) -0.1732(2) 0.3401(3) 0.0266(9) Uani 1 1 d . . .
C47 C 0.76819(17) -0.2244(2) 0.3658(3) 0.0307(10) Uani 1 1 d . . .
H47 H 0.7816 -0.2679 0.3734 0.037 Uiso 1 1 calc R . .
C48 C 0.71945(16) -0.2113(2) 0.3803(3) 0.0298(10) Uani 1 1 d . . .
H48 H 0.6991 -0.2456 0.3991 0.036 Uiso 1 1 calc R . .
C49 C 0.69994(17) -0.1475(2) 0.3671(3) 0.0303(10) Uani 1 1 d . . .
H49 H 0.6663 -0.1373 0.3766 0.036 Uiso 1 1 calc R . .
C50 C 0.73142(15) -0.09952(19) 0.3396(3) 0.0245(9) Uani 1 1 d . . .
C51 C 0.71498(16) -0.03039(19) 0.3193(3) 0.0252(9) Uani 1 1 d . . .
C52 C 0.61606(17) 0.0749(2) 0.3147(3) 0.0335(10) Uani 1 1 d . . .
H52 H 0.5927 0.0445 0.3339 0.040 Uiso 1 1 calc R . .
C53 C 0.59941(16) 0.1413(2) 0.2984(3) 0.0326(10) Uani 1 1 d . . .
C54 C 0.55038(18) 0.1581(3) 0.3157(3) 0.0457(12) Uani 1 1 d . . .
H54 H 0.5297 0.1249 0.3364 0.055 Uiso 1 1 calc R . .
C55 C 0.5319(2) 0.2207(3) 0.3034(4) 0.0547(14) Uani 1 1 d . . .
H55 H 0.4989 0.2313 0.3162 0.066 Uiso 1 1 calc R . .
C56 C 0.5621(2) 0.2691(3) 0.2719(4) 0.0516(13) Uani 1 1 d . . .
H56 H 0.5495 0.3128 0.2630 0.062 Uiso 1 1 calc R . .
C57 C 0.61000(18) 0.2545(2) 0.2535(3) 0.0429(12) Uani 1 1 d . . .
H57 H 0.6300 0.2883 0.2322 0.051 Uiso 1 1 calc R . .
C58 C 0.62986(17) 0.1897(2) 0.2658(3) 0.0347(10) Uani 1 1 d . . .
N41 N 0.87377(13) -0.12558(17) 0.3020(2) 0.0299(8) Uani 1 1 d . . .
N42 N 0.77916(13) -0.11238(15) 0.3277(2) 0.0249(7) Uani 1 1 d . . .
N43 N 0.66913(13) -0.01408(16) 0.3271(2) 0.0292(8) Uani 1 1 d . . .
N44 N 0.66071(13) 0.05266(16) 0.3053(2) 0.0287(8) Uani 1 1 d . . .
O41 O 0.74909(10) 0.01020(13) 0.29346(18) 0.0270(6) Uani 1 1 d . . .
O42 O 0.67623(11) 0.17837(14) 0.2479(2) 0.0380(7) Uani 1 1 d . . .
C61 C 0.58102(18) 0.1288(2) 0.0105(3) 0.0430(12) Uani 1 1 d . . .
H61 H 0.6033 0.1528 -0.0223 0.052 Uiso 1 1 calc R . .
C62 C 0.53795(19) 0.1602(2) 0.0290(3) 0.0447(12) Uani 1 1 d . . .
H62 H 0.5305 0.2044 0.0088 0.054 Uiso 1 1 calc R . .
C63 C 0.50589(18) 0.1256(2) 0.0776(3) 0.0438(12) Uani 1 1 d . . .
H63 H 0.4759 0.1456 0.0920 0.053 Uiso 1 1 calc R . .
C64 C 0.51839(17) 0.0609(2) 0.1053(3) 0.0395(11) Uani 1 1 d . . .
H64 H 0.4967 0.0362 0.1384 0.047 Uiso 1 1 calc R . .
C65 C 0.56261(16) 0.0329(2) 0.0842(3) 0.0313(10) Uani 1 1 d . . .
C66 C 0.58015(16) -0.0350(2) 0.1129(3) 0.0306(10) Uani 1 1 d . . .
C67 C 0.55393(17) -0.0791(2) 0.1618(3) 0.0376(11) Uani 1 1 d . . .
H67 H 0.5223 -0.0668 0.1792 0.045 Uiso 1 1 calc R . .
C68 C 0.57451(18) -0.1406(2) 0.1845(3) 0.0389(11) Uani 1 1 d . . .
H68 H 0.5570 -0.1710 0.2180 0.047 Uiso 1 1 calc R . .
C69 C 0.62036(17) -0.1583(2) 0.1591(3) 0.0357(11) Uani 1 1 d . . .
H69 H 0.6344 -0.2011 0.1724 0.043 Uiso 1 1 calc R . .
C70 C 0.64516(16) -0.1112(2) 0.1132(3) 0.0296(10) Uani 1 1 d . . .
C71 C 0.69648(16) -0.1206(2) 0.0877(3) 0.0282(9) Uani 1 1 d . . .
C72 C 0.79386(17) -0.2297(2) 0.0995(3) 0.0326(10) Uani 1 1 d . . .
H72 H 0.7776 -0.2656 0.1248 0.039 Uiso 1 1 calc R . .
C73 C 0.84423(17) -0.2399(2) 0.0823(3) 0.0315(10) Uani 1 1 d . . .
C74 C 0.86704(18) -0.3029(2) 0.1030(3) 0.0372(11) Uani 1 1 d . . .
H74 H 0.8473 -0.3374 0.1231 0.045 Uiso 1 1 calc R . .
C75 C 0.91655(19) -0.3150(2) 0.0947(3) 0.0430(12) Uani 1 1 d . . .
H75 H 0.9310 -0.3576 0.1077 0.052 Uiso 1 1 calc R . .
C76 C 0.94565(18) -0.2638(2) 0.0668(3) 0.0359(11) Uani 1 1 d . . .
H76 H 0.9805 -0.2716 0.0628 0.043 Uiso 1 1 calc R . .
C77 C 0.92507(18) -0.2026(2) 0.0452(3) 0.0352(10) Uani 1 1 d . . .
H77 H 0.9458 -0.1687 0.0263 0.042 Uiso 1 1 calc R . .
C78 C 0.87380(16) -0.1894(2) 0.0506(3) 0.0291(10) Uani 1 1 d . . .
N61 N 0.59352(14) 0.06659(17) 0.0360(2) 0.0345(8) Uani 1 1 d . . .
N62 N 0.62512(13) -0.05174(17) 0.0901(2) 0.0290(8) Uani 1 1 d . . .
N63 N 0.71988(14) -0.17603(17) 0.1105(2) 0.0325(8) Uani 1 1 d . . .
N64 N 0.76806(13) -0.17477(16) 0.0834(2) 0.0297(8) Uani 1 1 d . . .
O61 O 0.71574(10) -0.07074(13) 0.04726(18) 0.0282(6) Uani 1 1 d . . .
O62 O 0.85437(11) -0.13060(14) 0.0244(2) 0.0383(7) Uani 1 1 d . . .
O81 O 0.89155(14) 0.1143(2) -0.1772(3) 0.0785(13) Uani 1 1 d D . .
O82 O 0.97928(14) 0.09831(16) -0.1763(2) 0.0516(9) Uani 1 1 d D . .
O83 O 0.94280(12) 0.20394(15) -0.2020(2) 0.0400(7) Uani 1 1 d D . .
O84 O 0.95320(13) 0.15447(17) -0.0477(2) 0.0496(9) Uani 1 1 d D . .
Cl1 Cl 0.94126(4) 0.14242(6) -0.15095(8) 0.0399(3) Uani 1 1 d D . .
O85A O 0.5551(6) -0.2852(10) 0.0534(8) 0.068(4) Uani 0.564(4) 1 d PD A 1
O86A O 0.5386(3) -0.2817(5) -0.1135(5) 0.091(2) Uani 0.564(4) 1 d PD A 1
O87A O 0.6152(7) -0.2407(9) -0.0362(13) 0.139(8) Uani 0.564(4) 1 d PD A 1
O88A O 0.5930(3) -0.3590(3) -0.0442(5) 0.0629(15) Uani 0.564(4) 1 d PD A 1
Cl2A Cl 0.5786(5) -0.2922(6) -0.0300(8) 0.0460(13) Uani 0.564(4) 1 d PD A 1
O85B O 0.5437(9) -0.2708(13) 0.0208(12) 0.068(4) Uani 0.436(4) 1 d PD A 2
O86B O 0.5682(4) -0.3319(6) -0.1059(7) 0.091(2) Uani 0.436(4) 1 d PD A 2
O87B O 0.5933(10) -0.2236(11) -0.0818(18) 0.139(8) Uani 0.436(4) 1 d PD A 2
O88B O 0.6279(3) -0.3013(5) 0.0303(6) 0.0629(15) Uani 0.436(4) 1 d PD A 2
Cl2B Cl 0.5822(6) -0.2827(8) -0.0343(11) 0.0460(13) Uani 0.436(4) 1 d PD A 2
C91 C 0.4872(3) -0.4472(4) -0.1092(5) 0.083(2) Uani 1 1 d D . .
C92 C 0.4632(3) -0.3999(3) -0.0545(5) 0.081(2) Uani 1 1 d D . .
H92A H 0.4346 -0.4210 -0.0312 0.122 Uiso 1 1 calc R . .
H92B H 0.4503 -0.3626 -0.0963 0.122 Uiso 1 1 calc R . .
H92C H 0.4885 -0.3842 0.0010 0.122 Uiso 1 1 calc R . .
N91 N 0.5050(3) -0.4850(3) -0.1528(5) 0.101(2) Uani 1 1 d D . .
C93 C 0.9270(4) -0.0678(4) -0.1299(5) 0.102(3) Uani 1 1 d D . .
C94 C 0.9468(3) -0.0345(4) -0.0458(7) 0.112(3) Uani 1 1 d D . .
H94A H 0.9203 -0.0300 -0.0063 0.168 Uiso 1 1 calc R . .
H94B H 0.9582 0.0093 -0.0619 0.168 Uiso 1 1 calc R . .
H94C H 0.9760 -0.0590 -0.0092 0.168 Uiso 1 1 calc R . .
N93 N 0.9045(4) -0.0972(3) -0.1885(6) 0.130(3) Uani 1 1 d D . .
C95 C 0.6705(2) 0.2047(3) 0.5292(4) 0.0640(16) Uani 1 1 d . . .
H95A H 0.6906 0.2245 0.5881 0.096 Uiso 1 1 calc R . .
H95B H 0.6342 0.2162 0.5241 0.096 Uiso 1 1 calc R . .
H95C H 0.6828 0.2214 0.4723 0.096 Uiso 1 1 calc R . .
O95 O 0.67609(15) 0.13505(18) 0.5339(2) 0.0535(9) Uani 1 1 d . . .
H95 H 0.6983 0.1234 0.5020 0.080 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Mn1 N2 73.95(11) . .
O1 Mn1 N42 109.26(11) . .
N2 Mn1 N42 174.24(12) . .
O1 Mn1 O41 94.55(10) . .
N2 Mn1 O41 111.75(11) . .
N42 Mn1 O41 73.11(11) . .
O1 Mn1 N41 94.56(11) . .
N2 Mn1 N41 102.80(12) . .
N42 Mn1 N41 72.42(12) . .
O41 Mn1 N41 145.45(11) . .
O1 Mn1 N1 145.58(11) . .
N2 Mn1 N1 71.70(12) . .
N42 Mn1 N1 104.78(12) . .
O41 Mn1 N1 100.07(11) . .
N41 Mn1 N1 90.81(12) . .
O62 Mn2 N64 88.67(13) . .
O62 Mn2 O2 102.32(13) . .
N64 Mn2 O2 94.53(12) . .
O62 Mn2 N4 89.14(13) . .
N64 Mn2 N4 177.71(14) . .
O2 Mn2 N4 86.58(12) . .
O62 Mn2 O61 162.29(12) . .
N64 Mn2 O61 76.95(13) . .
O2 Mn2 O61 89.24(11) . .
N4 Mn2 O61 105.09(12) . .
O62 Mn2 O1 88.94(12) . .
N64 Mn2 O1 103.95(12) . .
O2 Mn2 O1 158.63(11) . .
N4 Mn2 O1 75.35(11) . .
O61 Mn2 O1 84.64(11) . .
N22 Mn3 N62 175.25(12) . .
N22 Mn3 O21 74.09(11) . .
N62 Mn3 O21 110.04(11) . .
N22 Mn3 O61 108.38(11) . .
N62 Mn3 O61 73.75(12) . .
O21 Mn3 O61 98.02(10) . .
N22 Mn3 N61 105.97(13) . .
N62 Mn3 N61 72.05(13) . .
O21 Mn3 N61 90.63(12) . .
O61 Mn3 N61 145.64(12) . .
N22 Mn3 N21 72.26(12) . .
N62 Mn3 N21 103.64(12) . .
O21 Mn3 N21 146.33(12) . .
O61 Mn3 N21 91.35(11) . .
N61 Mn3 N21 99.66(12) . .
O42 Mn4 N44 89.94(14) . .
O42 Mn4 N24 91.65(13) . .
N44 Mn4 N24 177.23(14) . .
O42 Mn4 O22 98.41(13) . .
N44 Mn4 O22 93.97(13) . .
N24 Mn4 O22 88.04(12) . .
O42 Mn4 O41 167.07(12) . .
N44 Mn4 O41 78.40(13) . .
N24 Mn4 O41 99.78(12) . .
O22 Mn4 O41 88.06(11) . .
O42 Mn4 O21 91.41(12) . .
N44 Mn4 O21 102.41(12) . .
N24 Mn4 O21 75.28(12) . .
O22 Mn4 O21 160.91(12) . .
O41 Mn4 O21 85.74(10) . .
N1 C1 C2 123.2(5) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 118.5(4) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 119.9(4) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 118.5(5) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N1 C5 C4 121.7(4) . .
N1 C5 C6 115.3(3) . .
C4 C5 C6 122.9(4) . .
N2 C6 C7 120.2(4) . .
N2 C6 C5 113.6(4) . .
C7 C6 C5 126.1(4) . .
C6 C7 C8 120.3(4) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C9 119.2(4) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
C8 C9 C10 117.8(4) . .
C8 C9 H9 121.1 . .
C10 C9 H9 121.1 . .
N2 C10 C9 122.9(4) . .
N2 C10 C11 112.8(4) . .
C9 C10 C11 124.3(4) . .
N3 C11 O1 126.0(4) . .
N3 C11 C10 116.8(4) . .
O1 C11 C10 117.1(3) . .
N4 C12 C13 125.3(4) . .
N4 C12 H12 117.3 . .
C13 C12 H12 117.3 . .
C14 C13 C18 120.2(4) . .
C14 C13 C12 116.8(4) . .
C18 C13 C12 122.9(4) . .
C15 C14 C13 121.1(4) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C16 C15 C14 118.7(4) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C15 C16 C17 121.9(4) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C16 C17 C18 120.2(4) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
O2 C18 C13 122.8(4) . .
O2 C18 C17 119.2(4) . .
C13 C18 C17 118.0(4) . .
C1 N1 C5 118.1(4) . .
C1 N1 Mn1 124.3(3) . .
C5 N1 Mn1 117.1(3) . .
C10 N2 C6 119.5(3) . .
C10 N2 Mn1 118.6(3) . .
C6 N2 Mn1 121.9(3) . .
C11 N3 N4 110.3(3) . .
C12 N4 N3 112.3(3) . .
C12 N4 Mn2 129.1(3) . .
N3 N4 Mn2 117.5(2) . .
C11 O1 Mn1 117.2(2) . .
C11 O1 Mn2 107.7(2) . .
Mn1 O1 Mn2 133.65(13) . .
C18 O2 Mn2 132.4(3) . .
N21 C21 C22 122.7(4) . .
N21 C21 H21 118.6 . .
C22 C21 H21 118.6 . .
C23 C22 C21 118.0(4) . .
C23 C22 H22 121.0 . .
C21 C22 H22 121.0 . .
C22 C23 C24 120.1(4) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 C25 119.1(4) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
N21 C25 C24 121.0(4) . .
N21 C25 C26 115.5(3) . .
C24 C25 C26 123.4(4) . .
N22 C26 C27 120.9(4) . .
N22 C26 C25 114.3(4) . .
C27 C26 C25 124.8(4) . .
C28 C27 C26 118.6(4) . .
C28 C27 H27 120.7 . .
C26 C27 H27 120.7 . .
C27 C28 C29 120.6(4) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C30 C29 C28 117.7(4) . .
C30 C29 H29 121.2 . .
C28 C29 H29 121.2 . .
N22 C30 C29 122.1(4) . .
N22 C30 C31 112.7(3) . .
C29 C30 C31 125.2(4) . .
N23 C31 O21 125.1(4) . .
N23 C31 C30 117.3(4) . .
O21 C31 C30 117.6(4) . .
N24 C32 C33 126.2(4) . .
N24 C32 H32 116.9 . .
C33 C32 H32 116.9 . .
C38 C33 C34 119.3(4) . .
C38 C33 C32 124.0(4) . .
C34 C33 C32 116.6(4) . .
C35 C34 C33 120.8(4) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C34 C35 C36 119.4(4) . .
C34 C35 H35 120.3 . .
C36 C35 H35 120.3 . .
C37 C36 C35 121.4(4) . .
C37 C36 H36 119.3 . .
C35 C36 H36 119.3 . .
C36 C37 C38 121.1(4) . .
C36 C37 H37 119.5 . .
C38 C37 H37 119.5 . .
O22 C38 C33 123.0(4) . .
O22 C38 C37 119.2(4) . .
C33 C38 C37 117.8(4) . .
C21 N21 C25 119.0(4) . .
C21 N21 Mn3 124.6(3) . .
C25 N21 Mn3 116.4(3) . .
C30 N22 C26 120.2(4) . .
C30 N22 Mn3 118.4(3) . .
C26 N22 Mn3 121.3(3) . .
C31 N23 N24 110.7(3) . .
C32 N24 N23 113.8(3) . .
C32 N24 Mn4 128.3(3) . .
N23 N24 Mn4 117.7(2) . .
C31 O21 Mn3 116.3(2) . .
C31 O21 Mn4 108.6(2) . .
Mn3 O21 Mn4 135.05(13) . .
C38 O22 Mn4 130.2(3) . .
N41 C41 C42 123.8(4) . .
N41 C41 H41 118.1 . .
C42 C41 H41 118.1 . .
C43 C42 C41 117.5(4) . .
C43 C42 H42 121.2 . .
C41 C42 H42 121.2 . .
C42 C43 C44 120.3(4) . .
C42 C43 H43 119.9 . .
C44 C43 H43 119.9 . .
C43 C44 C45 118.6(4) . .
C43 C44 H44 120.7 . .
C45 C44 H44 120.7 . .
N41 C45 C44 122.1(4) . .
N41 C45 C46 114.6(4) . .
C44 C45 C46 123.3(4) . .
N42 C46 C47 121.2(4) . .
N42 C46 C45 115.2(4) . .
C47 C46 C45 123.6(4) . .
C48 C47 C46 119.1(4) . .
C48 C47 H47 120.5 . .
C46 C47 H47 120.5 . .
C47 C48 C49 119.8(4) . .
C47 C48 H48 120.1 . .
C49 C48 H48 120.1 . .
C50 C49 C48 117.5(4) . .
C50 C49 H49 121.2 . .
C48 C49 H49 121.2 . .
N42 C50 C49 122.3(4) . .
N42 C50 C51 114.4(3) . .
C49 C50 C51 123.3(4) . .
N43 C51 O41 124.8(4) . .
N43 C51 C50 118.5(4) . .
O41 C51 C50 116.8(3) . .
N44 C52 C53 125.0(4) . .
N44 C52 H52 117.5 . .
C53 C52 H52 117.5 . .
C58 C53 C54 119.7(4) . .
C58 C53 C52 122.4(4) . .
C54 C53 C52 118.0(4) . .
C55 C54 C53 121.7(5) . .
C55 C54 H54 119.1 . .
C53 C54 H54 119.1 . .
C54 C55 C56 118.8(5) . .
C54 C55 H55 120.6 . .
C56 C55 H55 120.6 . .
C57 C56 C55 121.1(5) . .
C57 C56 H56 119.4 . .
C55 C56 H56 119.4 . .
C56 C57 C58 120.8(5) . .
C56 C57 H57 119.6 . .
C58 C57 H57 119.6 . .
O42 C58 C53 123.8(4) . .
O42 C58 C57 118.4(4) . .
C53 C58 C57 117.8(4) . .
C41 N41 C45 117.6(4) . .
C41 N41 Mn1 125.1(3) . .
C45 N41 Mn1 117.3(3) . .
C46 N42 C50 120.1(3) . .
C46 N42 Mn1 120.5(3) . .
C50 N42 Mn1 119.4(3) . .
C51 N43 N44 110.2(3) . .
C52 N44 N43 115.2(3) . .
C52 N44 Mn4 127.8(3) . .
N43 N44 Mn4 116.8(3) . .
C51 O41 Mn4 109.7(2) . .
C51 O41 Mn1 116.2(2) . .
Mn4 O41 Mn1 133.96(13) . .
C58 O42 Mn4 130.1(3) . .
N61 C61 C62 124.1(5) . .
N61 C61 H61 118.0 . .
C62 C61 H61 118.0 . .
C61 C62 C63 118.0(5) . .
C61 C62 H62 121.0 . .
C63 C62 H62 121.0 . .
C62 C63 C64 118.8(4) . .
C62 C63 H63 120.6 . .
C64 C63 H63 120.6 . .
C65 C64 C63 119.7(4) . .
C65 C64 H64 120.2 . .
C63 C64 H64 120.2 . .
N61 C65 C64 121.3(4) . .
N61 C65 C66 114.8(4) . .
C64 C65 C66 123.9(4) . .
N62 C66 C67 120.5(4) . .
N62 C66 C65 114.7(4) . .
C67 C66 C65 124.7(4) . .
C68 C67 C66 118.9(4) . .
C68 C67 H67 120.5 . .
C66 C67 H67 120.5 . .
C67 C68 C69 120.5(4) . .
C67 C68 H68 119.8 . .
C69 C68 H68 119.8 . .
C68 C69 C70 117.4(4) . .
C68 C69 H69 121.3 . .
C70 C69 H69 121.3 . .
N62 C70 C69 122.3(4) . .
N62 C70 C71 113.5(4) . .
C69 C70 C71 124.2(4) . .
N63 C71 O61 124.7(4) . .
N63 C71 C70 118.0(4) . .
O61 C71 C70 117.2(4) . .
N64 C72 C73 125.1(4) . .
N64 C72 H72 117.5 . .
C73 C72 H72 117.5 . .
C78 C73 C72 123.1(4) . .
C78 C73 C74 118.5(4) . .
C72 C73 C74 118.3(4) . .
C75 C74 C73 121.7(4) . .
C75 C74 H74 119.2 . .
C73 C74 H74 119.2 . .
C74 C75 C76 118.9(4) . .
C74 C75 H75 120.6 . .
C76 C75 H75 120.6 . .
C77 C76 C75 121.4(4) . .
C77 C76 H76 119.3 . .
C75 C76 H76 119.3 . .
C76 C77 C78 120.8(4) . .
C76 C77 H77 119.6 . .
C78 C77 H77 119.6 . .
O62 C78 C77 119.2(4) . .
O62 C78 C73 122.1(4) . .
C77 C78 C73 118.7(4) . .
C61 N61 C65 118.1(4) . .
C61 N61 Mn3 124.4(3) . .
C65 N61 Mn3 117.3(3) . .
C70 N62 C66 120.3(4) . .
C70 N62 Mn3 118.6(3) . .
C66 N62 Mn3 121.1(3) . .
C71 N63 N64 109.6(3) . .
C72 N64 N63 114.4(3) . .
C72 N64 Mn2 127.6(3) . .
N63 N64 Mn2 117.8(3) . .
C71 O61 Mn2 110.7(2) . .
C71 O61 Mn3 116.7(3) . .
Mn2 O61 Mn3 132.32(13) . .
C78 O62 Mn2 131.8(3) . .
O81 Cl1 O84 110.1(2) . .
O81 Cl1 O82 110.2(3) . .
O84 Cl1 O82 108.8(2) . .
O81 Cl1 O83 109.4(2) . .
O84 Cl1 O83 109.3(2) . .
O82 Cl1 O83 109.10(19) . .
O88A Cl2A O85A 112.1(10) . .
O88A Cl2A O86A 101.7(8) . .
O85A Cl2A O86A 106.4(9) . .
O88A Cl2A O87A 118.5(12) . .
O85A Cl2A O87A 112.3(11) . .
O86A Cl2A O87A 104.1(10) . .
O86B Cl2B O85B 112.8(15) . .
O86B Cl2B O88B 110.0(11) . .
O85B Cl2B O88B 108.3(13) . .
O86B Cl2B O87B 108.2(14) . .
O85B Cl2B O87B 110.2(15) . .
O88B Cl2B O87B 107.2(13) . .
N91 C91 C92 178.5(8) . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
N93 C93 C94 167.4(12) . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
O95 C95 H95A 109.5 . .
O95 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
O95 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C95 O95 H95 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.162(3) .
Mn1 N2 2.169(3) .
Mn1 N42 2.177(3) .
Mn1 O41 2.241(3) .
Mn1 N41 2.255(3) .
Mn1 N1 2.281(3) .
Mn2 O62 1.923(3) .
Mn2 N64 1.988(3) .
Mn2 O2 1.999(3) .
Mn2 N4 2.010(3) .
Mn2 O61 2.073(3) .
Mn2 O1 2.177(3) .
Mn3 N22 2.166(3) .
Mn3 N62 2.171(3) .
Mn3 O21 2.175(3) .
Mn3 O61 2.192(3) .
Mn3 N61 2.267(4) .
Mn3 N21 2.281(3) .
Mn4 O42 1.900(3) .
Mn4 N44 1.967(3) .
Mn4 N24 2.012(3) .
Mn4 O22 2.036(3) .
Mn4 O41 2.043(3) .
Mn4 O21 2.183(3) .
C1 N1 1.341(5) .
C1 C2 1.372(6) .
C1 H1 0.9500 .
C2 C3 1.369(7) .
C2 H2 0.9500 .
C3 C4 1.381(7) .
C3 H3 0.9500 .
C4 C5 1.390(6) .
C4 H4 0.9500 .
C5 N1 1.349(5) .
C5 C6 1.485(6) .
C6 N2 1.357(5) .
C6 C7 1.373(6) .
C7 C8 1.382(6) .
C7 H7 0.9500 .
C8 C9 1.385(6) .
C8 H8 0.9500 .
C9 C10 1.386(6) .
C9 H9 0.9500 .
C10 N2 1.328(5) .
C10 C11 1.496(6) .
C11 N3 1.293(5) .
C11 O1 1.306(5) .
C12 N4 1.318(5) .
C12 C13 1.426(6) .
C12 H12 0.9500 .
C13 C14 1.402(6) .
C13 C18 1.413(6) .
C14 C15 1.388(6) .
C14 H14 0.9500 .
C15 C16 1.382(7) .
C15 H15 0.9500 .
C16 C17 1.388(6) .
C16 H16 0.9500 .
C17 C18 1.415(6) .
C17 H17 0.9500 .
C18 O2 1.311(5) .
N3 N4 1.404(5) .
C21 N21 1.337(5) .
C21 C22 1.391(6) .
C21 H21 0.9500 .
C22 C23 1.363(7) .
C22 H22 0.9500 .
C23 C24 1.381(7) .
C23 H23 0.9500 .
C24 C25 1.391(6) .
C24 H24 0.9500 .
C25 N21 1.345(5) .
C25 C26 1.490(6) .
C26 N22 1.343(5) .
C26 C27 1.387(6) .
C27 C28 1.383(6) .
C27 H27 0.9500 .
C28 C29 1.385(6) .
C28 H28 0.9500 .
C29 C30 1.383(6) .
C29 H29 0.9500 .
C30 N22 1.340(5) .
C30 C31 1.488(6) .
C31 N23 1.301(5) .
C31 O21 1.308(5) .
C32 N24 1.300(5) .
C32 C33 1.426(6) .
C32 H32 0.9500 .
C33 C38 1.415(6) .
C33 C34 1.417(6) .
C34 C35 1.379(6) .
C34 H34 0.9500 .
C35 C36 1.382(7) .
C35 H35 0.9500 .
C36 C37 1.366(6) .
C36 H36 0.9500 .
C37 C38 1.418(6) .
C37 H37 0.9500 .
C38 O22 1.313(5) .
N23 N24 1.413(4) .
C41 N41 1.339(5) .
C41 C42 1.388(6) .
C41 H41 0.9500 .
C42 C43 1.368(6) .
C42 H42 0.9500 .
C43 C44 1.383(6) .
C43 H43 0.9500 .
C44 C45 1.386(6) .
C44 H44 0.9500 .
C45 N41 1.351(5) .
C45 C46 1.490(6) .
C46 N42 1.330(5) .
C46 C47 1.390(6) .
C47 C48 1.374(6) .
C47 H47 0.9500 .
C48 C49 1.396(6) .
C48 H48 0.9500 .
C49 C50 1.386(6) .
C49 H49 0.9500 .
C50 N42 1.335(5) .
C50 C51 1.482(6) .
C51 N43 1.287(5) .
C51 O41 1.326(5) .
C52 N44 1.299(5) .
C52 C53 1.426(6) .
C52 H52 0.9500 .
C53 C58 1.403(6) .
C53 C54 1.411(6) .
C54 C55 1.364(7) .
C54 H54 0.9500 .
C55 C56 1.394(7) .
C55 H55 0.9500 .
C56 C57 1.376(7) .
C56 H56 0.9500 .
C57 C58 1.418(6) .
C57 H57 0.9500 .
C58 O42 1.323(5) .
N43 N44 1.399(5) .
C61 N61 1.339(6) .
C61 C62 1.376(7) .
C61 H61 0.9500 .
C62 C63 1.381(7) .
C62 H62 0.9500 .
C63 C64 1.393(7) .
C63 H63 0.9500 .
C64 C65 1.388(6) .
C64 H64 0.9500 .
C65 N61 1.346(5) .
C65 C66 1.487(6) .
C66 N62 1.338(5) .
C66 C67 1.392(6) .
C67 C68 1.377(6) .
C67 H67 0.9500 .
C68 C69 1.381(6) .
C68 H68 0.9500 .
C69 C70 1.388(6) .
C69 H69 0.9500 .
C70 N62 1.335(5) .
C70 C71 1.486(6) .
C71 N63 1.297(5) .
C71 O61 1.312(5) .
C72 N64 1.306(5) .
C72 C73 1.419(6) .
C72 H72 0.9500 .
C73 C78 1.415(6) .
C73 C74 1.423(6) .
C74 C75 1.364(7) .
C74 H74 0.9500 .
C75 C76 1.396(7) .
C75 H75 0.9500 .
C76 C77 1.369(6) .
C76 H76 0.9500 .
C77 C78 1.404(6) .
C77 H77 0.9500 .
C78 O62 1.324(5) .
N63 N64 1.403(5) .
O81 Cl1 1.421(4) .
O82 Cl1 1.444(3) .
O83 Cl1 1.446(3) .
O84 Cl1 1.444(3) .
O85A Cl2A 1.435(9) .
O86A Cl2A 1.440(10) .
O87A Cl2A 1.442(11) .
O88A Cl2A 1.434(11) .
O85B Cl2B 1.418(12) .
O86B Cl2B 1.417(13) .
O87B Cl2B 1.430(13) .
O88B Cl2B 1.421(13) .
C91 N91 1.139(8) .
C91 C92 1.451(9) .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 N93 1.096(10) .
C93 C94 1.376(10) .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 O95 1.424(7) .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
O95 H95 0.8400 .
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
_geom_hbond_site_symmetry_A
O95 H95 O22 0.84 2.01 2.823(5) 164.1 .
